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(S(=O)(=O)c2ccc(NCCc3cccc(O)c3)c([N+](=O)[O-])c2)CC1 ZINC000058008787 568875194 /nfs/dbraw/zinc/87/51/94/568875194.db2.gz GVLVVSHOHYEFJU-UHFFFAOYSA-N 1 2 420.491 1.891 50 5 HDBALO CC(C)NC(=O)C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@@H]2C1 ZINC000035894651 569065154 /nfs/dbraw/zinc/06/51/54/569065154.db2.gz XNXIIORTNVDXJI-HKUYNNGSSA-N 1 2 417.510 1.307 50 5 HDBALO CC(C)NC(=O)C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@@H]2C1 ZINC000035894651 569065155 /nfs/dbraw/zinc/06/51/55/569065155.db2.gz XNXIIORTNVDXJI-HKUYNNGSSA-N 1 2 417.510 1.307 50 5 HDBALO C[NH+]1CCN(n2c3c(c(SCc4cccc([N+](=O)[O-])c4)nc2=O)CCC3)CC1 ZINC000010255133 569254067 /nfs/dbraw/zinc/25/40/67/569254067.db2.gz ZRUUPPFXRKNKCX-UHFFFAOYSA-N 1 2 401.492 1.816 50 5 HDBALO O=[N+]([O-])c1cccc(OC[C@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000007654020 569299122 /nfs/dbraw/zinc/29/91/22/569299122.db2.gz BTESMOQLMZSIAI-GOSISDBHSA-N 1 2 415.446 1.881 50 5 HDBALO CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc2ccccc2n1CC[NH+]1CCOCC1 ZINC000017089523 571310506 /nfs/dbraw/zinc/31/05/06/571310506.db2.gz LYLRUFWZLFQRLV-UHFFFAOYSA-N 1 2 413.438 1.745 50 5 HDBALO COC(CNC(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1)OC ZINC000004660418 536508939 /nfs/dbraw/zinc/50/89/39/536508939.db2.gz FIVJTVMAFUCECG-UHFFFAOYSA-N 1 2 415.450 1.665 50 5 HDBALO O=C(Nc1ccc(N2CCNC(=O)C2)nc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032245644 527227810 /nfs/dbraw/zinc/22/78/10/527227810.db2.gz UZZNZAYQXGSMNT-UHFFFAOYSA-N 1 2 407.390 1.364 50 5 HDBALO CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H]3c3[nH]cc[nH+]3)c([N+](=O)[O-])c2)CC1 ZINC000095467588 568624917 /nfs/dbraw/zinc/62/49/17/568624917.db2.gz KLHYDJRQJVLUNV-MRXNPFEDSA-N 1 2 420.495 1.596 50 5 HDBALO Cc1nn(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)c1[N+](=O)[O-] ZINC000021573788 568719101 /nfs/dbraw/zinc/71/91/01/568719101.db2.gz OXPCXMXWEBBKKU-UHFFFAOYSA-N 1 2 401.423 1.481 50 5 HDBALO CCn1nccc1CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000225649143 568777849 /nfs/dbraw/zinc/77/78/49/568777849.db2.gz DSNWJQYNIQFPQS-UHFFFAOYSA-N 1 2 422.511 1.384 50 5 HDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000012908421 569021619 /nfs/dbraw/zinc/02/16/19/569021619.db2.gz KWMCABLSFJZZRO-UHFFFAOYSA-N 1 2 402.436 1.265 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247717069 569057465 /nfs/dbraw/zinc/05/74/65/569057465.db2.gz OEFLGVMKOKDVDW-BDXSIMOUSA-N 1 2 404.382 1.596 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247717069 569057466 /nfs/dbraw/zinc/05/74/66/569057466.db2.gz OEFLGVMKOKDVDW-BDXSIMOUSA-N 1 2 404.382 1.596 50 5 HDBALO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870170 569063929 /nfs/dbraw/zinc/06/39/29/569063929.db2.gz AYXVXBYGMHTCII-PKOBYXMFSA-N 1 2 415.494 1.016 50 5 HDBALO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870170 569063930 /nfs/dbraw/zinc/06/39/30/569063930.db2.gz AYXVXBYGMHTCII-PKOBYXMFSA-N 1 2 415.494 1.016 50 5 HDBALO O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000007654022 569299141 /nfs/dbraw/zinc/29/91/41/569299141.db2.gz BTESMOQLMZSIAI-SFHVURJKSA-N 1 2 415.446 1.881 50 5 HDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)N1CCOCC1 ZINC000055202023 569393642 /nfs/dbraw/zinc/39/36/42/569393642.db2.gz VLVAXPMMXSENEM-UHFFFAOYSA-N 1 2 417.510 1.566 50 5 HDBALO CC[NH+](CC)Cc1nc(C2(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)CCCC2)no1 ZINC000078720175 569395322 /nfs/dbraw/zinc/39/53/22/569395322.db2.gz RLVGCLCJGNTKTH-UHFFFAOYSA-N 1 2 418.454 1.567 50 5 HDBALO CNc1nccc(C(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)c1[N+](=O)[O-] ZINC000408517918 571305681 /nfs/dbraw/zinc/30/56/81/571305681.db2.gz PGMMHJHVFWIDMV-UHFFFAOYSA-N 1 2 415.450 1.673 50 5 HDBALO CC(C)NS(=O)(=O)c1ccc(N2CC[NH+](Cc3cccnc3)CC2)c([N+](=O)[O-])c1 ZINC000012546169 132362948 /nfs/dbraw/zinc/36/29/48/132362948.db2.gz XOWBIWMFNDCNTI-UHFFFAOYSA-N 1 2 419.507 1.999 50 5 HDBALO C[C@H](Cn1cc[nH+]c1)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000032911826 524794272 /nfs/dbraw/zinc/79/42/72/524794272.db2.gz RTLBOSXKQBHUSC-CQSZACIVSA-N 1 2 408.484 1.228 50 5 HDBALO Cc1cccn2c1nc1c(cc(C(=O)NCC[NH+]3CCOCC3)c(=N)n1C(C)C)c2=O ZINC000000794703 568480944 /nfs/dbraw/zinc/48/09/44/568480944.db2.gz GQOSQENPEBOJNW-UHFFFAOYSA-N 1 2 424.505 1.080 50 5 HDBALO CCCCN(CCO)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000084744404 568957918 /nfs/dbraw/zinc/95/79/18/568957918.db2.gz PLMNLTJNWMNPGD-UHFFFAOYSA-N 1 2 400.501 1.130 50 5 HDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000035461847 569038061 /nfs/dbraw/zinc/03/80/61/569038061.db2.gz YAOFXBFQULHTKI-UHFFFAOYSA-N 1 2 404.448 1.783 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247717072 569057491 /nfs/dbraw/zinc/05/74/91/569057491.db2.gz OEFLGVMKOKDVDW-TVFCKZIOSA-N 1 2 404.382 1.596 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247717072 569057492 /nfs/dbraw/zinc/05/74/92/569057492.db2.gz OEFLGVMKOKDVDW-TVFCKZIOSA-N 1 2 404.382 1.596 50 5 HDBALO CNc1c(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cccc1[N+](=O)[O-] ZINC000170596216 569241922 /nfs/dbraw/zinc/24/19/22/569241922.db2.gz VFYDSCMBKXQPSL-UHFFFAOYSA-N 1 2 412.450 1.500 50 5 HDBALO NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000012628117 132365256 /nfs/dbraw/zinc/36/52/56/132365256.db2.gz ZYFOWCSUBUCHLF-UHFFFAOYSA-N 1 2 416.463 1.212 50 5 HDBALO COc1cc(C(=O)NC[C@@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000032430757 522113016 /nfs/dbraw/zinc/11/30/16/522113016.db2.gz MTNDEQCKLWVPPU-UPJWGTAASA-N 1 2 411.455 1.848 50 5 HDBALO COc1cc(C(=O)NC[C@@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000032430757 522113025 /nfs/dbraw/zinc/11/30/25/522113025.db2.gz MTNDEQCKLWVPPU-UPJWGTAASA-N 1 2 411.455 1.848 50 5 HDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000036007110 558796678 /nfs/dbraw/zinc/79/66/78/558796678.db2.gz PWZCQIWSPQSGHQ-UHFFFAOYSA-N 1 2 418.475 1.712 50 5 HDBALO COCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251537 569119989 /nfs/dbraw/zinc/11/99/89/569119989.db2.gz WASYCKXSLJXMBD-LJQANCHMSA-N 1 2 418.494 1.674 50 5 HDBALO COc1cc(C(=O)NC[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000040081295 571156064 /nfs/dbraw/zinc/15/60/64/571156064.db2.gz MTNDEQCKLWVPPU-YNEHKIRRSA-N 1 2 411.455 1.848 50 5 HDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1 ZINC000032778073 520477640 /nfs/dbraw/zinc/47/76/40/520477640.db2.gz UGWZDMRKERFGOV-UHFFFAOYSA-N 1 2 405.499 1.677 50 5 HDBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1 ZINC000032778073 520477648 /nfs/dbraw/zinc/47/76/48/520477648.db2.gz UGWZDMRKERFGOV-UHFFFAOYSA-N 1 2 405.499 1.677 50 5 HDBALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000032770238 526242582 /nfs/dbraw/zinc/24/25/82/526242582.db2.gz IEXGISBTVCVRNK-INIZCTEOSA-N 1 2 400.483 1.921 50 5 HDBALO O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N3CCCC3)n2)cc1 ZINC000020757286 568641965 /nfs/dbraw/zinc/64/19/65/568641965.db2.gz KROWHBHZYVNFLJ-UHFFFAOYSA-N 1 2 414.470 1.868 50 5 HDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCc3ccccn3)c([N+](=O)[O-])c2)CC1 ZINC000012633892 569402315 /nfs/dbraw/zinc/40/23/15/569402315.db2.gz MFIKPBUJIUMLEW-UHFFFAOYSA-N 1 2 405.480 1.581 50 5 HDBALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286305 571064681 /nfs/dbraw/zinc/06/46/81/571064681.db2.gz URRFGNDBJMIEHV-MRXNPFEDSA-N 1 2 406.464 1.815 50 5 HDBALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000040105435 571166132 /nfs/dbraw/zinc/16/61/32/571166132.db2.gz UDMYLJLVLXQDLP-UHFFFAOYSA-N 1 2 408.418 1.942 50 5 HDBALO CC(C)NC(=O)C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@H]2C1 ZINC000104919910 560856798 /nfs/dbraw/zinc/85/67/98/560856798.db2.gz XNXIIORTNVDXJI-PKOBYXMFSA-N 1 2 417.510 1.307 50 5 HDBALO CC(C)NC(=O)C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@H]2C1 ZINC000104919910 560856799 /nfs/dbraw/zinc/85/67/99/560856799.db2.gz XNXIIORTNVDXJI-PKOBYXMFSA-N 1 2 417.510 1.307 50 5 HDBALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000057456082 568837885 /nfs/dbraw/zinc/83/78/85/568837885.db2.gz YOLIVKUMVDYZNW-UHFFFAOYSA-N 1 2 402.373 1.594 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016033624 569027836 /nfs/dbraw/zinc/02/78/36/569027836.db2.gz OEFLGVMKOKDVDW-MLHJIOFPSA-N 1 2 404.382 1.596 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016033624 569027837 /nfs/dbraw/zinc/02/78/37/569027837.db2.gz OEFLGVMKOKDVDW-MLHJIOFPSA-N 1 2 404.382 1.596 50 5 HDBALO COc1cc(C(=O)NC[C@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000032430758 522119579 /nfs/dbraw/zinc/11/95/79/522119579.db2.gz MTNDEQCKLWVPPU-RWMBFGLXSA-N 1 2 411.455 1.848 50 5 HDBALO COc1cc(C(=O)NC[C@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000032430758 522119587 /nfs/dbraw/zinc/11/95/87/522119587.db2.gz MTNDEQCKLWVPPU-RWMBFGLXSA-N 1 2 411.455 1.848 50 5 HDBALO CC(C)OCCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035593229 569045455 /nfs/dbraw/zinc/04/54/55/569045455.db2.gz VHOAONIOLGNYMJ-UHFFFAOYSA-N 1 2 400.501 1.758 50 5 HDBALO CCOC(=O)c1c2c(sc1NC(=O)c1c(C)[nH]n3c([N+](=O)[O-])c(C)n[n+]13)CCC2 ZINC000012413889 569400866 /nfs/dbraw/zinc/40/08/66/569400866.db2.gz NUYBQJCATJCVEP-UHFFFAOYSA-O 1 2 419.443 1.752 50 5 HDBALO C[NH+]1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000040006187 571137419 /nfs/dbraw/zinc/13/74/19/571137419.db2.gz QSHNLSVYRDZOCP-UHFFFAOYSA-N 1 2 404.448 1.783 50 5 HDBALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000032770235 524088029 /nfs/dbraw/zinc/08/80/29/524088029.db2.gz IEXGISBTVCVRNK-MRXNPFEDSA-N 1 2 400.483 1.921 50 5 HDBALO O=c1c2cc3c(ccn(-c4ccncc4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000038829013 558816059 /nfs/dbraw/zinc/81/60/59/558816059.db2.gz PMFILNAXSUXVQX-UHFFFAOYSA-N 1 2 403.442 1.428 50 5 HDBALO COc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000055433810 558881338 /nfs/dbraw/zinc/88/13/38/558881338.db2.gz ZLGOAOXKWYTKIY-UHFFFAOYSA-N 1 2 400.395 1.736 50 5 HDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1)N1CCOCC1 ZINC000055444216 568775545 /nfs/dbraw/zinc/77/55/45/568775545.db2.gz HSKYPZFIXJJAQN-UHFFFAOYSA-N 1 2 403.483 1.176 50 5 HDBALO NS(=O)(=O)c1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000012629602 132365285 /nfs/dbraw/zinc/36/52/85/132365285.db2.gz BMGQPTPCZGNAMQ-UHFFFAOYSA-N 1 2 416.463 1.212 50 5 HDBALO CC(C)NC(=O)C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC(C)C)[C@@H]2C1 ZINC000169677206 569125234 /nfs/dbraw/zinc/12/52/34/569125234.db2.gz XNXIIORTNVDXJI-MJGOQNOKSA-N 1 2 417.510 1.307 50 5 HDBALO CC(C)NC(=O)C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC(C)C)[C@@H]2C1 ZINC000169677206 569125235 /nfs/dbraw/zinc/12/52/35/569125235.db2.gz XNXIIORTNVDXJI-MJGOQNOKSA-N 1 2 417.510 1.307 50 5 HDBALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)c(=N)n3C(C)C)c(=O)n2c1 ZINC000006860225 569157421 /nfs/dbraw/zinc/15/74/21/569157421.db2.gz WDRJRJZEBNTSSX-UHFFFAOYSA-N 1 2 424.505 1.080 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000043727027 526985700 /nfs/dbraw/zinc/98/57/00/526985700.db2.gz OEFLGVMKOKDVDW-MHORFTMASA-N 1 2 404.382 1.596 50 5 HDBALO NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000043727027 526985705 /nfs/dbraw/zinc/98/57/05/526985705.db2.gz OEFLGVMKOKDVDW-MHORFTMASA-N 1 2 404.382 1.596 50 5 HDBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)c1 ZINC000058158589 568892622 /nfs/dbraw/zinc/89/26/22/568892622.db2.gz FYHCRWCOMCYJLT-UHFFFAOYSA-N 1 2 411.402 1.870 50 5 HDBALO CS(=O)(=O)NCCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040158330 571204939 /nfs/dbraw/zinc/20/49/39/571204939.db2.gz AEJVIIXAYYFMHU-UHFFFAOYSA-N 1 2 410.418 1.675 50 5 HDBALO O=c1c2cc3c(ccn(Cc4cccnc4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000036354339 558799265 /nfs/dbraw/zinc/79/92/65/558799265.db2.gz JQTVRKSOAFLTCS-UHFFFAOYSA-N 1 2 417.469 1.487 50 5 HDBALO O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CC[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096445816 558948972 /nfs/dbraw/zinc/94/89/72/558948972.db2.gz NAERQYNXVOZYOS-HNJRGHQBSA-N 1 2 410.474 1.520 50 5 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/nfs/dbraw/zinc/06/39/49/569063949.db2.gz AYXVXBYGMHTCII-IEBWSBKVSA-N 1 2 415.494 1.016 50 5 HDBALO C[C@@H](Cn1cc[nH+]c1)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000032911825 524963887 /nfs/dbraw/zinc/96/38/87/524963887.db2.gz RTLBOSXKQBHUSC-AWEZNQCLSA-N 1 2 408.484 1.228 50 5 HDBALO CCCCNC(=O)CN1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000033220179 558912914 /nfs/dbraw/zinc/91/29/14/558912914.db2.gz UAZYGGYDJNDHQU-UHFFFAOYSA-N 1 2 414.466 1.455 50 5 HDBALO O=c1c2cc3c(ccn(Cc4ccccn4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000036125599 558797947 /nfs/dbraw/zinc/79/79/47/558797947.db2.gz PTQKYZJINMLCGR-UHFFFAOYSA-N 1 2 417.469 1.487 50 5 HDBALO CC(C)(C)OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023486315 559176353 /nfs/dbraw/zinc/17/63/53/559176353.db2.gz YDUFNBWMPWYOLK-OAHLLOKOSA-N 1 2 401.485 1.077 50 5 HDBALO CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100848212 560759863 /nfs/dbraw/zinc/75/98/63/560759863.db2.gz ODIQXCYRWMRQNK-UHFFFAOYSA-N 1 2 405.462 1.474 50 5 HDBALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000040105431 571166153 /nfs/dbraw/zinc/16/61/53/571166153.db2.gz BCISMAQBUHXGJO-UHFFFAOYSA-N 1 2 408.418 1.942 50 5 HDBALO CCOC(=O)c1c2n(c3cc(N4CC[NH+](C)CC4)c([N+](=O)[O-])cc3c1=O)CCC2 ZINC000022779636 132475895 /nfs/dbraw/zinc/47/58/95/132475895.db2.gz WPZXNHDGZQWDPF-UHFFFAOYSA-N 1 2 400.435 1.784 50 5 HDBALO COc1cc(C(=O)NC[C@H](C)[NH+]2C[C@H](C)O[C@@H](C)C2)c([N+](=O)[O-])c(OC)c1OC ZINC000032430760 522120497 /nfs/dbraw/zinc/12/04/97/522120497.db2.gz MTNDEQCKLWVPPU-AVGNSLFASA-N 1 2 411.455 1.848 50 5 HDBALO O=C(NCc1ccc[nH+]c1N1CCOCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000041525654 526770976 /nfs/dbraw/zinc/77/09/76/526770976.db2.gz OQELJLZVCPGCQZ-UHFFFAOYSA-N 1 2 419.825 1.735 50 5 HDBALO CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3[nH]cc[nH+]3)c([N+](=O)[O-])c2)CC1 ZINC000095467589 568624805 /nfs/dbraw/zinc/62/48/05/568624805.db2.gz KLHYDJRQJVLUNV-INIZCTEOSA-N 1 2 420.495 1.596 50 5 HDBALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019858490 569431377 /nfs/dbraw/zinc/43/13/77/569431377.db2.gz JARWUGJIHRBVCI-INIZCTEOSA-N 1 2 406.464 1.815 50 5 HDBALO CCOc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1 ZINC000020289248 568597492 /nfs/dbraw/zinc/59/74/92/568597492.db2.gz BKGLVALCZTZKJR-UHFFFAOYSA-N 1 2 403.443 1.853 50 5 HDBALO CNS(=O)(=O)c1ccc(NC[C@@]2([NH+]3CCOCC3)CCSC2)c([N+](=O)[O-])c1 ZINC000029625875 568827793 /nfs/dbraw/zinc/82/77/93/568827793.db2.gz LOKDXACHANKBPO-INIZCTEOSA-N 1 2 416.525 1.123 50 5 HDBALO C[NH+]1CCN(n2c3c(c(SCc4ccc([N+](=O)[O-])cc4)nc2=O)CCC3)CC1 ZINC000010255144 569254090 /nfs/dbraw/zinc/25/40/90/569254090.db2.gz MMNGOSQTHDFNMI-UHFFFAOYSA-N 1 2 401.492 1.816 50 5 HDBALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 ZINC000033017474 558834555 /nfs/dbraw/zinc/83/45/55/558834555.db2.gz LHXRJZCHOPWSFS-UHFFFAOYSA-N 1 2 408.418 1.942 50 5 HDBALO CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677229 569125185 /nfs/dbraw/zinc/12/51/85/569125185.db2.gz AYXVXBYGMHTCII-MJGOQNOKSA-N 1 2 415.494 1.016 50 5 HDBALO CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677229 569125186 /nfs/dbraw/zinc/12/51/86/569125186.db2.gz AYXVXBYGMHTCII-MJGOQNOKSA-N 1 2 415.494 1.016 50 5 HDBALO CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100848185 560759880 /nfs/dbraw/zinc/75/98/80/560759880.db2.gz SUQBZMYJBOSYLM-UHFFFAOYSA-N 1 2 406.446 1.901 50 5 HDBALO CC1([N+](=O)[O-])COC2(OC1)c1ccccc1N(C[NH+]1CCC3(CC1)OCCO3)C2=O ZINC000019932671 568585678 /nfs/dbraw/zinc/58/56/78/568585678.db2.gz ICOLIIRSCQANIX-UHFFFAOYSA-N 1 2 419.434 1.065 50 5 HDBALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000096012329 568684730 /nfs/dbraw/zinc/68/47/30/568684730.db2.gz FUZKDCRHYWFULD-UHFFFAOYSA-N 1 2 422.449 1.327 50 5 HDBALO O=c1cc(C[NH+]2CCN(Cn3ncc4ccc([N+](=O)[O-])cc43)CC2)nc2ccccn12 ZINC000012912630 569021892 /nfs/dbraw/zinc/02/18/92/569021892.db2.gz OLIBYUIJEUNGSC-UHFFFAOYSA-N 1 2 419.445 1.728 50 5 HDBALO Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000001128867 132238350 /nfs/dbraw/zinc/23/83/50/132238350.db2.gz KEBJWSTXNPEXCK-UHFFFAOYSA-N 1 2 401.427 1.505 50 5 HDBALO CNS(=O)(=O)c1ccc(N2CC[NH+](Cc3c(C)noc3C)CC2)c([N+](=O)[O-])c1 ZINC000032911798 522291807 /nfs/dbraw/zinc/29/18/07/522291807.db2.gz JUQMEIXTQPPGCZ-UHFFFAOYSA-N 1 2 409.468 1.430 50 5 HDBALO O=c1c2cc3c(ccn(Cc4ccco4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000030903283 558744487 /nfs/dbraw/zinc/74/44/87/558744487.db2.gz AILKNHAISHSQIJ-UHFFFAOYSA-N 1 2 406.442 1.685 50 5 HDBALO CCOC(=O)[C@H](C)CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000079021999 569396382 /nfs/dbraw/zinc/39/63/82/569396382.db2.gz CVKGYDVGLODCTI-CYBMUJFWSA-N 1 2 414.484 1.142 50 5 HDBALO NC(=O)c1ccc(N2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c([N+](=O)[O-])c1 ZINC000012537088 132362157 /nfs/dbraw/zinc/36/21/57/132362157.db2.gz PTKMVTFHBPEWBT-UHFFFAOYSA-N 1 2 408.418 1.024 50 5 HDBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c1C ZINC000012783911 132367208 /nfs/dbraw/zinc/36/72/08/132367208.db2.gz CUVBQVRFKVNEFG-UHFFFAOYSA-N 1 2 406.464 1.922 50 5 HDBALO CNc1cc(N2CCC[C@@H]2CNc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])nc[nH+]1 ZINC000095467711 568624839 /nfs/dbraw/zinc/62/48/39/568624839.db2.gz PBVWPINEJKQMIN-LLVKDONJSA-N 1 2 407.456 1.155 50 5 HDBALO CNc1cc(N2CCC[C@@H]2CNc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])[nH+]cn1 ZINC000095467711 568624842 /nfs/dbraw/zinc/62/48/42/568624842.db2.gz PBVWPINEJKQMIN-LLVKDONJSA-N 1 2 407.456 1.155 50 5 HDBALO O=C(c1cn(-c2cccc([N+](=O)[O-])c2)nn1)N1CCC(N2CCn3cc[nH+]c3C2)CC1 ZINC000089780859 569264134 /nfs/dbraw/zinc/26/41/34/569264134.db2.gz LIKHFLJDOQFSNQ-UHFFFAOYSA-N 1 2 422.449 1.492 50 5 HDBALO O=C(c1cn(-c2cccc([N+](=O)[O-])c2)nn1)N1CCC([N@@H+]2CCn3ccnc3C2)CC1 ZINC000089780859 569264135 /nfs/dbraw/zinc/26/41/35/569264135.db2.gz LIKHFLJDOQFSNQ-UHFFFAOYSA-N 1 2 422.449 1.492 50 5 HDBALO O=C(c1cn(-c2cccc([N+](=O)[O-])c2)nn1)N1CCC([N@H+]2CCn3ccnc3C2)CC1 ZINC000089780859 569264137 /nfs/dbraw/zinc/26/41/37/569264137.db2.gz LIKHFLJDOQFSNQ-UHFFFAOYSA-N 1 2 422.449 1.492 50 5 HDBALO O=C(CCCn1cc([N+](=O)[O-])cn1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019874312 569432293 /nfs/dbraw/zinc/43/22/93/569432293.db2.gz GNMPGFLRLVMBCI-UHFFFAOYSA-N 1 2 401.423 1.645 50 5 HDBALO CC(C)(C)OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000023486310 559176272 /nfs/dbraw/zinc/17/62/72/559176272.db2.gz YDUFNBWMPWYOLK-HNNXBMFYSA-N 1 2 401.485 1.077 50 5 HDBALO COCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251538 569120018 /nfs/dbraw/zinc/12/00/18/569120018.db2.gz WASYCKXSLJXMBD-IBGZPJMESA-N 1 2 418.494 1.674 50 5 HDBALO COc1ccc(OC)c(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1 ZINC000020289227 568597508 /nfs/dbraw/zinc/59/75/08/568597508.db2.gz 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