smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)cccc1[N+](=O)[O-] ZINC000178963361 154123705 /nfs/dbraw/zinc/12/37/05/154123705.db2.gz GKLAOEHUTIOSEL-GFCCVEGCSA-N 0 0 347.375 -0.042 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(Cl)c1 ZINC000002387147 379338565 /nfs/dbraw/zinc/33/85/65/379338565.db2.gz PJCVBKZRKNFZOD-HHHUOAJASA-N 0 0 335.696 -0.573 10 5 EBBERN O=C(NCCn1cc([N+](=O)[O-])cn1)N1CC[C@@H](N2CCOCC2)C1 ZINC000151730841 381713237 /nfs/dbraw/zinc/71/32/37/381713237.db2.gz HYDOLIGDWLXWAX-GFCCVEGCSA-N 0 0 338.368 -0.093 10 5 EBBERN O=c1c2cnc3ccn(-n4cnnc4)c(=O)c3c2ccn1-c1nc[nH]n1 ZINC000072452762 203227012 /nfs/dbraw/zinc/22/70/12/203227012.db2.gz TWOJZVVKQZCSIG-UHFFFAOYSA-N 0 0 347.298 -0.278 10 5 EBBERN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1C[NH2+]C1 ZINC000262291863 154222583 /nfs/dbraw/zinc/22/25/83/154222583.db2.gz XTZLEKYQYAUMKZ-UHFFFAOYSA-N 0 0 328.350 -0.791 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1 ZINC000004543554 375984043 /nfs/dbraw/zinc/98/40/43/375984043.db2.gz UFSBFVZQJZMIOU-HHHUOAJASA-N 0 0 348.239 -0.341 10 5 EBBERN CN1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21 ZINC000283974797 376250903 /nfs/dbraw/zinc/25/09/03/376250903.db2.gz HAKJAFGHPYYVLR-CHWSQXEVSA-N 0 0 336.348 -0.312 10 5 EBBERN CC(OCC(C)([N+](=O)[O-])[N+](=O)[O-])OCC(C)([N+](=O)[O-])[N+](=O)[O-] ZINC000111392516 379301848 /nfs/dbraw/zinc/30/18/48/379301848.db2.gz SIKUYNMGWKGHRS-UHFFFAOYSA-N 0 0 326.218 -0.095 10 5 EBBERN NS(=O)(=O)c1cc(NC[C@@H]2CN3CCN2CC3)cc([N+](=O)[O-])c1 ZINC000301795034 155169611 /nfs/dbraw/zinc/16/96/11/155169611.db2.gz SWTGQVDCRRNRDJ-GFCCVEGCSA-N 0 0 341.393 -0.346 10 5 EBBERN Cc1ccc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)cc1[N+](=O)[O-] ZINC000178965683 154122643 /nfs/dbraw/zinc/12/26/43/154122643.db2.gz JLKIZJIBDDVSHS-CYBMUJFWSA-N 0 0 347.375 -0.042 10 5 EBBERN NS(=O)(=O)c1ccc(NC2CN(C3COC3)C2)c([N+](=O)[O-])c1 ZINC000116884778 379434870 /nfs/dbraw/zinc/43/48/70/379434870.db2.gz OSVALPUAUSEGCQ-UHFFFAOYSA-N 0 0 328.350 -0.263 10 5 EBBERN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H]1CN2CCN1CC2 ZINC000301783182 155169576 /nfs/dbraw/zinc/16/95/76/155169576.db2.gz OJOJCFWQGBNDID-LLVKDONJSA-N 0 0 341.393 -0.346 10 5 EBBERN O=[N+]([O-])c1ccc(S(=O)(=O)NN[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012175128 377692881 /nfs/dbraw/zinc/69/28/81/377692881.db2.gz YEIZZOJSSAQJJF-QMMMGPOBSA-N 0 0 335.363 -0.435 10 5 EBBERN Cc1c(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)cccc1[N+](=O)[O-] ZINC000178963371 154123641 /nfs/dbraw/zinc/12/36/41/154123641.db2.gz GKLAOEHUTIOSEL-LBPRGKRZSA-N 0 0 347.375 -0.042 10 5 EBBERN C=CC(=O)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-] ZINC000584657757 381234957 /nfs/dbraw/zinc/23/49/57/381234957.db2.gz JPJIQCGEDWZLNE-UHFFFAOYSA-N 0 0 343.155 -0.646 10 5 EBBERN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000174784957 419107752 /nfs/dbraw/zinc/10/77/52/419107752.db2.gz WQLBAMUTJXSDRR-UONOGXRCSA-N 0 0 336.352 -0.250 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(Cl)c1 ZINC000106382272 376936925 /nfs/dbraw/zinc/93/69/25/376936925.db2.gz PJCVBKZRKNFZOD-CSYMLDBXSA-N 0 0 335.696 -0.573 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c1 ZINC000004521323 210214137 /nfs/dbraw/zinc/21/41/37/210214137.db2.gz PJCVBKZRKNFZOD-KQSJRHEJSA-N 0 0 335.696 -0.573 10 5 EBBERN CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O ZINC000256068725 717174853 /nfs/dbraw/zinc/17/48/53/717174853.db2.gz UPYLKTQCLCBJQP-LJKKWVQYSA-N 0 0 345.392 -0.546 10 5 EBBERN CN1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21 ZINC000283974804 376250403 /nfs/dbraw/zinc/25/04/03/376250403.db2.gz HAKJAFGHPYYVLR-QWHCGFSZSA-N 0 0 336.348 -0.312 10 5 EBBERN C[C@@H]1C(=O)OCC2=CC[N@+]3([O-])CC[C@H](OC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23 ZINC000253393671 379106349 /nfs/dbraw/zinc/10/63/49/379106349.db2.gz YXCLRHUDMBDNLU-RXQJOGNKSA-N 0 0 342.368 -0.489 10 5 EBBERN O=C(NCCn1cc([N+](=O)[O-])cn1)N1CC[C@H](N2CCOCC2)C1 ZINC000151730784 381714509 /nfs/dbraw/zinc/71/45/09/381714509.db2.gz HYDOLIGDWLXWAX-LBPRGKRZSA-N 0 0 338.368 -0.093 10 5 EBBERN Cc1ccc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)cc1[N+](=O)[O-] ZINC000178965689 154123269 /nfs/dbraw/zinc/12/32/69/154123269.db2.gz JLKIZJIBDDVSHS-ZDUSSCGKSA-N 0 0 347.375 -0.042 10 5 EBBERN CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@H]12)C(C)(C)O ZINC000256068723 717175032 /nfs/dbraw/zinc/17/50/32/717175032.db2.gz UPYLKTQCLCBJQP-GSHBDLQKSA-N 0 0 345.392 -0.546 10 5 EBBERN O=[N+]([O-])c1ccc(S(=O)(=O)NN[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012175127 377693049 /nfs/dbraw/zinc/69/30/49/377693049.db2.gz YEIZZOJSSAQJJF-MRVPVSSYSA-N 0 0 335.363 -0.435 10 5 EBBERN CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@H]12)C(C)(C)O ZINC000256068726 717174968 /nfs/dbraw/zinc/17/49/68/717174968.db2.gz UPYLKTQCLCBJQP-OELWXQPESA-N 0 0 345.392 -0.546 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c1 ZINC000004521324 210213665 /nfs/dbraw/zinc/21/36/65/210213665.db2.gz PJCVBKZRKNFZOD-VSSNEEPJSA-N 0 0 335.696 -0.573 10 5 EBBERN O=[N+]([O-])c1cc(Cl)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000584635922 381233579 /nfs/dbraw/zinc/23/35/79/381233579.db2.gz PMXWNGFLMWNYCW-YBXAARCKSA-N 0 0 335.696 -0.573 10 5 EBBERN CCN(CCO)c1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-] ZINC000040617855 213359791 /nfs/dbraw/zinc/35/97/91/213359791.db2.gz IHRDCYZAHKNSBE-UHFFFAOYSA-N 0 0 340.384 -0.053 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2F)c([N+](=O)[O-])c1 ZINC000145132225 376027194 /nfs/dbraw/zinc/02/71/94/376027194.db2.gz UFSBFVZQJZMIOU-PZWNZHSQSA-N 0 0 348.239 -0.341 10 5 EBBERN C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000071788491 376539333 /nfs/dbraw/zinc/53/93/33/376539333.db2.gz DFUSHSVTCFOXPE-OSTYVCCYSA-N 0 0 340.336 -0.893 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c1 ZINC000004521325 375981951 /nfs/dbraw/zinc/98/19/51/375981951.db2.gz PJCVBKZRKNFZOD-MTVMDMGHSA-N 0 0 335.696 -0.573 10 5 EBBERN Nc1c(=O)[nH]c(=O)[nH]c1C(=O)NCCCOc1ccccc1[N+](=O)[O-] ZINC000205329146 376151891 /nfs/dbraw/zinc/15/18/91/376151891.db2.gz BIKMCVHPTHYOAU-UHFFFAOYSA-N 0 0 349.303 -0.248 10 5 EBBERN NS(=O)(=O)c1ccc(NCC2(O)COCCOC2)c([N+](=O)[O-])c1 ZINC000226037426 378021661 /nfs/dbraw/zinc/02/16/61/378021661.db2.gz LQLIIQKTALJBFV-UHFFFAOYSA-N 0 0 347.349 -0.568 10 5 EBBERN O=[N+]([O-])c1ccc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000022064599 379552480 /nfs/dbraw/zinc/55/24/80/379552480.db2.gz PMQUMUZAQBRAKI-BNDIWNMDSA-N 0 0 331.346 -0.372 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2F)c([N+](=O)[O-])c1 ZINC000053683384 214193834 /nfs/dbraw/zinc/19/38/34/214193834.db2.gz UFSBFVZQJZMIOU-IYKVGLELSA-N 0 0 348.239 -0.341 10 5 in-vivo EBBERN O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1 ZINC000022054769 212274550 /nfs/dbraw/zinc/27/45/50/212274550.db2.gz PJCVBKZRKNFZOD-OSUNSFLBSA-N 0 0 335.696 -0.573 10 5 EBBERN C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000071788492 376538715 /nfs/dbraw/zinc/53/87/15/376538715.db2.gz DFUSHSVTCFOXPE-ULCXWNMLSA-N 0 0 340.336 -0.893 10 5 EBBERN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCO[C@H](Cn3cccn3)C2)c1 ZINC000246812333 380007783 /nfs/dbraw/zinc/00/77/83/380007783.db2.gz WQLBAMUTJXSDRR-KGLIPLIRSA-N 0 0 336.352 -0.250 10 5 EBBERN O=c1c2cnc3ccn(-n4cnnc4)c(=O)c3c2ccn1-n1cnnc1 ZINC000072452763 216239652 /nfs/dbraw/zinc/23/96/52/216239652.db2.gz ZMMBXWLBCGRYON-UHFFFAOYSA-N 0 0 347.298 -0.483 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1 ZINC000215928063 379642341 /nfs/dbraw/zinc/64/23/41/379642341.db2.gz UFSBFVZQJZMIOU-CSYMLDBXSA-N 0 0 348.239 -0.341 10 5 EBBERN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCO[C@H](Cn3cccn3)C2)c1 ZINC000174784949 419108370 /nfs/dbraw/zinc/10/83/70/419108370.db2.gz WQLBAMUTJXSDRR-KBPBESRZSA-N 0 0 336.352 -0.250 10 5 EBBERN O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188538912 154150215 /nfs/dbraw/zinc/15/02/15/154150215.db2.gz SFOGVBXGFXHXDI-UHFFFAOYSA-N 0 0 334.332 -0.116 10 5 EBBERN C[C@@H]1C(=O)OCC2=CC[N@+]3([O-])CC[C@H](OC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23 ZINC000253393669 379105878 /nfs/dbraw/zinc/10/58/78/379105878.db2.gz YXCLRHUDMBDNLU-HKNBEWSDSA-N 0 0 342.368 -0.489 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(Cl)c1 ZINC000015206300 379207430 /nfs/dbraw/zinc/20/74/30/379207430.db2.gz PJCVBKZRKNFZOD-PREPNJAASA-N 0 0 335.696 -0.573 10 5 EBBERN O=[N+]([O-])C(F)([C@H](O)CCC[C@H](O)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000584658256 381234872 /nfs/dbraw/zinc/23/48/72/381234872.db2.gz UNPWMSFUBWCEKE-SYDPRGILSA-N 0 0 348.171 -0.768 10 5 EBBERN C[C@H](CNC(=O)NCCn1cc([N+](=O)[O-])cn1)N1CCOCC1 ZINC000133172186 379707339 /nfs/dbraw/zinc/70/73/39/379707339.db2.gz OZDCWWVONHMANO-LLVKDONJSA-N 0 0 326.357 -0.189 10 5 EBBERN O=[N+]([O-])C1([N+](=O)[O-])CN(CC(F)(F)F)CC([N+](=O)[O-])([N+](=O)[O-])C1 ZINC000584657311 381235182 /nfs/dbraw/zinc/23/51/82/381235182.db2.gz VMWLKSSBEJUVLR-UHFFFAOYSA-N 0 0 347.162 -0.246 10 5 EBBERN C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788490 376538923 /nfs/dbraw/zinc/53/89/23/376538923.db2.gz DFUSHSVTCFOXPE-VVJJBPBLSA-N 0 0 340.336 -0.893 10 5 EBBERN C[C@@H]1C(=O)OCC2=CC[N@+]3([O-])CC[C@H](OC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 ZINC000253393668 379105787 /nfs/dbraw/zinc/10/57/87/379105787.db2.gz YXCLRHUDMBDNLU-BGMYAFOASA-N 0 0 342.368 -0.489 10 5 EBBERN O=[N+]([O-])c1ccc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000077311711 379327697 /nfs/dbraw/zinc/32/76/97/379327697.db2.gz PMQUMUZAQBRAKI-LBELIVKGSA-N 0 0 331.346 -0.372 10 5 in-vitro EBBERN O=[N+]([O-])c1ccc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000101178850 381197734 /nfs/dbraw/zinc/19/77/34/381197734.db2.gz PMQUMUZAQBRAKI-MLGHIDQZSA-N 0 0 331.346 -0.372 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2F)c([N+](=O)[O-])c1 ZINC000004543550 375983017 /nfs/dbraw/zinc/98/30/17/375983017.db2.gz UFSBFVZQJZMIOU-MTVMDMGHSA-N 0 0 348.239 -0.341 10 5 EBBERN CNC(=O)CN1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000043535863 381202126 /nfs/dbraw/zinc/20/21/26/381202126.db2.gz LIGMOCUOPRNDJZ-UHFFFAOYSA-N 0 0 346.347 -0.529 10 5 EBBERN CN1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21 ZINC000283974800 376249777 /nfs/dbraw/zinc/24/97/77/376249777.db2.gz HAKJAFGHPYYVLR-OLZOCXBDSA-N 0 0 336.348 -0.312 10 5 EBBERN C[C@@H]1C(=O)OCC2=CC[N@+]3([O-])CC[C@H](OC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000253393670 379105494 /nfs/dbraw/zinc/10/54/94/379105494.db2.gz YXCLRHUDMBDNLU-PHLJTTJESA-N 0 0 342.368 -0.489 10 5 EBBERN CN1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000116884224 379434931 /nfs/dbraw/zinc/43/49/31/379434931.db2.gz YUIDEHBYBLHMEW-SECBINFHSA-N 0 0 330.366 -0.015 10 5 EBBERN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000246812475 380007760 /nfs/dbraw/zinc/00/77/60/380007760.db2.gz WQLBAMUTJXSDRR-ZIAGYGMSSA-N 0 0 336.352 -0.250 10 5 EBBERN CN1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21 ZINC000283974807 376250953 /nfs/dbraw/zinc/25/09/53/376250953.db2.gz HAKJAFGHPYYVLR-STQMWFEESA-N 0 0 336.348 -0.312 10 5 EBBERN C[C@@H](CNC(=O)NCCn1cc([N+](=O)[O-])cn1)N1CCOCC1 ZINC000133172017 379707525 /nfs/dbraw/zinc/70/75/25/379707525.db2.gz OZDCWWVONHMANO-NSHDSACASA-N 0 0 326.357 -0.189 10 5 EBBERN CC[C@H](O)CN1CCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1 ZINC000182017499 154132584 /nfs/dbraw/zinc/13/25/84/154132584.db2.gz GCUQLPUWMVFXFB-ZDUSSCGKSA-N 0 0 340.384 -0.111 10 5 EBBERN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@H]1CN2CCN1CC2 ZINC000301783183 155168580 /nfs/dbraw/zinc/16/85/80/155168580.db2.gz OJOJCFWQGBNDID-NSHDSACASA-N 0 0 341.393 -0.346 10 5 EBBERN O=[N+]([O-])c1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1Cl ZINC000584635850 381234001 /nfs/dbraw/zinc/23/40/01/381234001.db2.gz DGOUHDUZMJGDNW-YBXAARCKSA-N 0 0 335.696 -0.573 10 5 EBBERN NS(=O)(=O)c1cc(NC[C@H]2CN3CCN2CC3)cc([N+](=O)[O-])c1 ZINC000301795035 155170678 /nfs/dbraw/zinc/17/06/78/155170678.db2.gz SWTGQVDCRRNRDJ-LBPRGKRZSA-N 0 0 341.393 -0.346 10 5 EBBERN CC[C@@H](O)CN1CCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1 ZINC000182017521 154132600 /nfs/dbraw/zinc/13/26/00/154132600.db2.gz GCUQLPUWMVFXFB-CYBMUJFWSA-N 0 0 340.384 -0.111 10 5 EBBERN O=[N+]([O-])c1ccc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000101178856 377550218 /nfs/dbraw/zinc/55/02/18/377550218.db2.gz PMQUMUZAQBRAKI-FHUSYTEZSA-N 0 0 331.346 -0.372 10 5 EBBERN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(Cl)c1 ZINC000015206303 379208430 /nfs/dbraw/zinc/20/84/30/379208430.db2.gz PJCVBKZRKNFZOD-IYKVGLELSA-N 0 0 335.696 -0.573 10 5 EBBERN CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)C(C)(C)O ZINC000256068724 717175053 /nfs/dbraw/zinc/17/50/53/717175053.db2.gz UPYLKTQCLCBJQP-GTOWQFAVSA-N 0 0 345.392 -0.546 10 5 EBBERN