smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000008653535 523597832 /nfs/dbraw/zinc/59/78/32/523597832.db2.gz LVEIKMXYLWMYPH-LBPRGKRZSA-N -1 3 454.395 1.379 40 5 JDBBHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017211593 556241736 /nfs/dbraw/zinc/24/17/36/556241736.db2.gz NOXQZKBPFDABGM-NSHDSACASA-N -1 3 469.366 1.279 40 5 JDBBHM Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138702558 569866258 /nfs/dbraw/zinc/86/62/58/569866258.db2.gz PAKYUAPFGMIRKD-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138900183 569866588 /nfs/dbraw/zinc/86/65/88/569866588.db2.gz CQYRTIJNTASVEE-CQSZACIVSA-N -1 3 456.411 1.279 40 5 JDBBHM COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)c1 ZINC000138893009 569866612 /nfs/dbraw/zinc/86/66/12/569866612.db2.gz ZLRNYKTXJUNGFT-GFCCVEGCSA-N -1 3 490.856 1.932 40 5 JDBBHM Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000138942191 569866688 /nfs/dbraw/zinc/86/66/88/569866688.db2.gz FQCTVYALGBWFFG-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408650594 569993869 /nfs/dbraw/zinc/99/38/69/569993869.db2.gz BTFMVZQFPIBLOX-CYBMUJFWSA-N -1 3 490.856 1.932 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)c1 ZINC000408651303 569994231 /nfs/dbraw/zinc/99/42/31/569994231.db2.gz DCNDIFIAMKSGFU-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1 ZINC000408652151 569994718 /nfs/dbraw/zinc/99/47/18/569994718.db2.gz FMGAKPUXLGPUIF-CYBMUJFWSA-N -1 3 460.830 1.923 40 5 JDBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1Cl ZINC000408652680 569995110 /nfs/dbraw/zinc/99/51/10/569995110.db2.gz GPRKOKGEBAZTGS-ZDUSSCGKSA-N -1 3 460.830 1.923 40 5 JDBBHM Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408657758 569998421 /nfs/dbraw/zinc/99/84/21/569998421.db2.gz PILFBWJPDWWLHV-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1 ZINC000408659946 569999928 /nfs/dbraw/zinc/99/99/28/569999928.db2.gz UASJDDCSNZHWEW-CYBMUJFWSA-N -1 3 460.830 1.923 40 5 JDBBHM COc1ccc(S(=O)(=O)[N-]CC(=O)NCC(=O)OCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000016215652 525055347 /nfs/dbraw/zinc/05/53/47/525055347.db2.gz LTNLDLZQRXFFDR-UHFFFAOYSA-N -1 3 471.875 1.395 40 5 JDBBHM Nn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000009695100 555425119 /nfs/dbraw/zinc/42/51/19/555425119.db2.gz UEGLYTBMUZJYGW-UHFFFAOYSA-N -1 3 453.440 1.572 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)CC1 ZINC000038828323 569808243 /nfs/dbraw/zinc/80/82/43/569808243.db2.gz BSBBBLBDJOKOEU-HNNXBMFYSA-N -1 3 498.496 1.831 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1 ZINC000038828263 569808250 /nfs/dbraw/zinc/80/82/50/569808250.db2.gz FHOIODFNDPVJIX-ZDUSSCGKSA-N -1 3 484.469 1.522 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)CC1 ZINC000038828280 569808309 /nfs/dbraw/zinc/80/83/09/569808309.db2.gz NZTWFLXQMQKSOS-HNNXBMFYSA-N -1 3 498.496 1.831 40 5 JDBBHM CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138725593 569866267 /nfs/dbraw/zinc/86/62/67/569866267.db2.gz QIAWEUZMOFXTOE-MRXNPFEDSA-N -1 3 498.448 1.447 40 5 JDBBHM CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138725715 569866274 /nfs/dbraw/zinc/86/62/74/569866274.db2.gz QIAWEUZMOFXTOE-INIZCTEOSA-N -1 3 498.448 1.447 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C ZINC000138970560 569866756 /nfs/dbraw/zinc/86/67/56/569866756.db2.gz UPHIXPLPUHXXHQ-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-] ZINC000408650033 569993556 /nfs/dbraw/zinc/99/35/56/569993556.db2.gz AGHGWRWOHJAOLY-AWEZNQCLSA-N -1 3 485.409 1.487 40 5 JDBBHM CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408651255 569994161 /nfs/dbraw/zinc/99/41/61/569994161.db2.gz CWRPNQQOLKMWNI-HNNXBMFYSA-N -1 3 470.438 1.669 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)c1 ZINC000408651294 569994213 /nfs/dbraw/zinc/99/42/13/569994213.db2.gz DCNDIFIAMKSGFU-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408656364 569997556 /nfs/dbraw/zinc/99/75/56/569997556.db2.gz NLCHZBKTOQXQNI-CQSZACIVSA-N -1 3 456.411 1.279 40 5 JDBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408658850 569999233 /nfs/dbraw/zinc/99/92/33/569999233.db2.gz RQIMNWZNPBBYCD-LBPRGKRZSA-N -1 3 460.830 1.923 40 5 JDBBHM COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408673108 570008544 /nfs/dbraw/zinc/00/85/44/570008544.db2.gz YRUOXNPCUURYKO-HNNXBMFYSA-N -1 3 484.421 1.057 40 5 JDBBHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008659593 523911611 /nfs/dbraw/zinc/91/16/11/523911611.db2.gz NOXQZKBPFDABGM-LLVKDONJSA-N -1 3 469.366 1.279 40 5 JDBBHM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000006088712 554503793 /nfs/dbraw/zinc/50/37/93/554503793.db2.gz AWOANTWHVFUVBL-UHFFFAOYSA-N -1 3 478.483 1.378 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1 ZINC000038828265 569808246 /nfs/dbraw/zinc/80/82/46/569808246.db2.gz FHOIODFNDPVJIX-CYBMUJFWSA-N -1 3 484.469 1.522 40 5 JDBBHM COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)c1 ZINC000138893070 569866565 /nfs/dbraw/zinc/86/65/65/569866565.db2.gz ZLRNYKTXJUNGFT-LBPRGKRZSA-N -1 3 490.856 1.932 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C ZINC000138970623 569866759 /nfs/dbraw/zinc/86/67/59/569866759.db2.gz UPHIXPLPUHXXHQ-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-] ZINC000408650036 569993536 /nfs/dbraw/zinc/99/35/36/569993536.db2.gz AGHGWRWOHJAOLY-CQSZACIVSA-N -1 3 485.409 1.487 40 5 JDBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1Cl ZINC000408652679 569995100 /nfs/dbraw/zinc/99/51/00/569995100.db2.gz GPRKOKGEBAZTGS-CYBMUJFWSA-N -1 3 460.830 1.923 40 5 JDBBHM CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408655172 569996666 /nfs/dbraw/zinc/99/66/66/569996666.db2.gz LEQBVJSSBWMQLR-MRXNPFEDSA-N -1 3 468.422 1.473 40 5 JDBBHM CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000408657850 569998479 /nfs/dbraw/zinc/99/84/79/569998479.db2.gz PLZXUXGABRXBBV-MRXNPFEDSA-N -1 3 468.422 1.473 40 5 JDBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1 ZINC000408659948 569999941 /nfs/dbraw/zinc/99/99/41/569999941.db2.gz UASJDDCSNZHWEW-ZDUSSCGKSA-N -1 3 460.830 1.923 40 5 JDBBHM COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408664267 570003034 /nfs/dbraw/zinc/00/30/34/570003034.db2.gz ZEIHTWUOFVTOPQ-AWEZNQCLSA-N -1 3 456.411 1.279 40 5 JDBBHM Cc1ccc(S(=O)(=O)[N-]CC(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1 ZINC000024522585 556133703 /nfs/dbraw/zinc/13/37/03/556133703.db2.gz HIAOPAWUOOXVMU-UHFFFAOYSA-N -1 3 473.866 1.834 40 5 JDBBHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000016957679 556188913 /nfs/dbraw/zinc/18/89/13/556188913.db2.gz LVEIKMXYLWMYPH-GFCCVEGCSA-N -1 3 454.395 1.379 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1 ZINC000038828222 569808264 /nfs/dbraw/zinc/80/82/64/569808264.db2.gz RKDZOWRATXGZRK-OAHLLOKOSA-N -1 3 484.469 1.522 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)CC1 ZINC000038828325 569808355 /nfs/dbraw/zinc/80/83/55/569808355.db2.gz BSBBBLBDJOKOEU-OAHLLOKOSA-N -1 3 498.496 1.831 40 5 JDBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408650144 569993510 /nfs/dbraw/zinc/99/35/10/569993510.db2.gz ATESINGWYZYDNB-CYBMUJFWSA-N -1 3 471.382 1.178 40 5 JDBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408650147 569993528 /nfs/dbraw/zinc/99/35/28/569993528.db2.gz ATESINGWYZYDNB-ZDUSSCGKSA-N -1 3 471.382 1.178 40 5 JDBBHM COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408650596 569993848 /nfs/dbraw/zinc/99/38/48/569993848.db2.gz BTFMVZQFPIBLOX-ZDUSSCGKSA-N -1 3 490.856 1.932 40 5 JDBBHM CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408651256 569994165 /nfs/dbraw/zinc/99/41/65/569994165.db2.gz CWRPNQQOLKMWNI-OAHLLOKOSA-N -1 3 470.438 1.669 40 5 JDBBHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1 ZINC000408652152 569994726 /nfs/dbraw/zinc/99/47/26/569994726.db2.gz FMGAKPUXLGPUIF-ZDUSSCGKSA-N -1 3 460.830 1.923 40 5 JDBBHM CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408652646 569994990 /nfs/dbraw/zinc/99/49/90/569994990.db2.gz GITGSRMDYXWNIK-OAHLLOKOSA-N -1 3 470.438 1.669 40 5 JDBBHM CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408657893 569998502 /nfs/dbraw/zinc/99/85/02/569998502.db2.gz PSUZKTDEDJERDU-INIZCTEOSA-N -1 3 454.439 1.832 40 5 JDBBHM CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000408657847 569998515 /nfs/dbraw/zinc/99/85/15/569998515.db2.gz PLZXUXGABRXBBV-INIZCTEOSA-N -1 3 468.422 1.473 40 5 JDBBHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 ZINC000408658849 569999246 /nfs/dbraw/zinc/99/92/46/569999246.db2.gz RQIMNWZNPBBYCD-GFCCVEGCSA-N -1 3 460.830 1.923 40 5 JDBBHM COc1ccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1 ZINC000030756676 556373278 /nfs/dbraw/zinc/37/32/78/556373278.db2.gz WXJNFEZNGQQNSU-UHFFFAOYSA-N -1 3 471.513 1.566 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1 ZINC000038828204 569808094 /nfs/dbraw/zinc/80/80/94/569808094.db2.gz PYFUPVQDQXSOQN-OAHLLOKOSA-N -1 3 484.469 1.522 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1 ZINC000038828221 569808237 /nfs/dbraw/zinc/80/82/37/569808237.db2.gz RKDZOWRATXGZRK-HNNXBMFYSA-N -1 3 484.469 1.522 40 5 JDBBHM CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138662873 569866165 /nfs/dbraw/zinc/86/61/65/569866165.db2.gz MSCRBTPTHRWEAQ-OAHLLOKOSA-N -1 3 483.437 1.228 40 5 JDBBHM COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(OC)c1 ZINC000408651837 569994514 /nfs/dbraw/zinc/99/45/14/569994514.db2.gz FIJYEQMPQDVFBU-AWEZNQCLSA-N -1 3 486.437 1.287 40 5 JDBBHM CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408655171 569996660 /nfs/dbraw/zinc/99/66/60/569996660.db2.gz LEQBVJSSBWMQLR-INIZCTEOSA-N -1 3 468.422 1.473 40 5 JDBBHM Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408657760 569998448 /nfs/dbraw/zinc/99/84/48/569998448.db2.gz PILFBWJPDWWLHV-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM COC(=O)[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](NC(C)=O)c1ccc(Cl)cc1 ZINC000004293668 194387685 /nfs/dbraw/zinc/38/76/85/194387685.db2.gz QSOUWAJAYHKJCM-DLBZAZTESA-N -1 3 455.876 1.946 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1 ZINC000038828203 569808075 /nfs/dbraw/zinc/80/80/75/569808075.db2.gz PYFUPVQDQXSOQN-HNNXBMFYSA-N -1 3 484.469 1.522 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)CC1 ZINC000038828349 569808221 /nfs/dbraw/zinc/80/82/21/569808221.db2.gz ILHUAJIHPXOIGI-OAHLLOKOSA-N -1 3 498.496 1.831 40 5 JDBBHM CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408653063 569995284 /nfs/dbraw/zinc/99/52/84/569995284.db2.gz HOCFAQRZDCTZOY-INIZCTEOSA-N -1 3 454.439 1.832 40 5 JDBBHM CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408657894 569998520 /nfs/dbraw/zinc/99/85/20/569998520.db2.gz PSUZKTDEDJERDU-MRXNPFEDSA-N -1 3 454.439 1.832 40 5 JDBBHM COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000408667757 570005544 /nfs/dbraw/zinc/00/55/44/570005544.db2.gz KMDXWTCJBLPGQJ-CQSZACIVSA-N -1 3 486.437 1.287 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)CC1 ZINC000038828347 569808269 /nfs/dbraw/zinc/80/82/69/569808269.db2.gz ILHUAJIHPXOIGI-HNNXBMFYSA-N -1 3 498.496 1.831 40 5 JDBBHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)CC1 ZINC000038828282 569808274 /nfs/dbraw/zinc/80/82/74/569808274.db2.gz NZTWFLXQMQKSOS-OAHLLOKOSA-N -1 3 498.496 1.831 40 5 JDBBHM Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138934637 569866706 /nfs/dbraw/zinc/86/67/06/569866706.db2.gz JBPYNFNRHGYKMM-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138934762 569866720 /nfs/dbraw/zinc/86/67/20/569866720.db2.gz JBPYNFNRHGYKMM-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(OC)c1 ZINC000408651839 569994488 /nfs/dbraw/zinc/99/44/88/569994488.db2.gz FIJYEQMPQDVFBU-CQSZACIVSA-N -1 3 486.437 1.287 40 5 JDBBHM CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408652644 569994973 /nfs/dbraw/zinc/99/49/73/569994973.db2.gz GITGSRMDYXWNIK-HNNXBMFYSA-N -1 3 470.438 1.669 40 5 JDBBHM CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408653064 569995224 /nfs/dbraw/zinc/99/52/24/569995224.db2.gz HOCFAQRZDCTZOY-MRXNPFEDSA-N -1 3 454.439 1.832 40 5 JDBBHM C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657299 569998160 /nfs/dbraw/zinc/99/81/60/569998160.db2.gz OYLHBMGEOXTSEO-YOEHRIQHSA-N -1 3 454.439 1.509 40 5 JDBBHM C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657295 569998183 /nfs/dbraw/zinc/99/81/83/569998183.db2.gz OYLHBMGEOXTSEO-PBHICJAKSA-N -1 3 454.439 1.509 40 5 JDBBHM COc1cccc(OC)c1C(=O)[N-]N1C[C@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000408657940 569998596 /nfs/dbraw/zinc/99/85/96/569998596.db2.gz QFCDJFIMGBSILG-CYBMUJFWSA-N -1 3 486.437 1.287 40 5 JDBBHM COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408664268 570003023 /nfs/dbraw/zinc/00/30/23/570003023.db2.gz ZEIHTWUOFVTOPQ-CQSZACIVSA-N -1 3 456.411 1.279 40 5 JDBBHM CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138663001 569866169 /nfs/dbraw/zinc/86/61/69/569866169.db2.gz MSCRBTPTHRWEAQ-HNNXBMFYSA-N -1 3 483.437 1.228 40 5 JDBBHM Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138702674 569866222 /nfs/dbraw/zinc/86/62/22/569866222.db2.gz PAKYUAPFGMIRKD-INIZCTEOSA-N -1 3 454.439 1.887 40 5 JDBBHM COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138900305 569866582 /nfs/dbraw/zinc/86/65/82/569866582.db2.gz CQYRTIJNTASVEE-AWEZNQCLSA-N -1 3 456.411 1.279 40 5 JDBBHM Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000138942060 569866679 /nfs/dbraw/zinc/86/66/79/569866679.db2.gz FQCTVYALGBWFFG-MRXNPFEDSA-N -1 3 454.439 1.887 40 5 JDBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000224301038 569939739 /nfs/dbraw/zinc/93/97/39/569939739.db2.gz YWIXKKOMCKYLRS-UHFFFAOYSA-N -1 3 455.514 1.737 40 5 JDBBHM COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408656358 569997603 /nfs/dbraw/zinc/99/76/03/569997603.db2.gz NLCHZBKTOQXQNI-AWEZNQCLSA-N -1 3 456.411 1.279 40 5 JDBBHM C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657297 569998171 /nfs/dbraw/zinc/99/81/71/569998171.db2.gz OYLHBMGEOXTSEO-WMLDXEAASA-N -1 3 454.439 1.509 40 5 JDBBHM C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657296 569998179 /nfs/dbraw/zinc/99/81/79/569998179.db2.gz OYLHBMGEOXTSEO-RHSMWYFYSA-N -1 3 454.439 1.509 40 5 JDBBHM COc1cccc(OC)c1C(=O)[N-]N1C[C@@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000408657941 569998609 /nfs/dbraw/zinc/99/86/09/569998609.db2.gz QFCDJFIMGBSILG-ZDUSSCGKSA-N -1 3 486.437 1.287 40 5 JDBBHM COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000408667756 570005550 /nfs/dbraw/zinc/00/55/50/570005550.db2.gz KMDXWTCJBLPGQJ-AWEZNQCLSA-N -1 3 486.437 1.287 40 5 JDBBHM COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408673110 570008538 /nfs/dbraw/zinc/00/85/38/570008538.db2.gz YRUOXNPCUURYKO-OAHLLOKOSA-N -1 3 484.421 1.057 40 5 JDBBHM