smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CC(=O)[O-])Sc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000235075303 960384192 /nfs/dbraw/zinc/38/41/92/960384192.db2.gz LUASODVYCAKEMG-YFKPBYRVSA-N -1 0 310.158 3.857 10 5 DHBERM Cc1sc(C(=O)[O-])cc1CSc1cccc([N+](=O)[O-])c1 ZINC000313479822 963645210 /nfs/dbraw/zinc/64/52/10/963645210.db2.gz DSAMNFKPDFSXQR-UHFFFAOYSA-N -1 0 309.368 3.955 10 5 DHBERM O=C([O-])c1cc(COc2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000689118060 976227755 /nfs/dbraw/zinc/22/77/55/976227755.db2.gz KIERQYIFZGPKDC-UHFFFAOYSA-N -1 0 313.718 3.587 10 5 DHBERM O=C([O-])CCCSc1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000717244751 977884334 /nfs/dbraw/zinc/88/43/34/977884334.db2.gz BASXTKLCGVZYQA-UHFFFAOYSA-N -1 0 309.265 3.571 10 5 DHBERM C[C@@H](CC(=O)[O-])Sc1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000717255009 977886834 /nfs/dbraw/zinc/88/68/34/977886834.db2.gz NFXBONIQUVOPRD-LURJTMIESA-N -1 0 309.265 3.569 10 5 DHBERM CC[C@@H](C)[C@H](C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226872385 959907054 /nfs/dbraw/zinc/90/70/54/959907054.db2.gz MUCUDUZNZAMOTO-SFYZADRCSA-N -1 0 300.742 3.793 10 5 DHBERM O=C([O-])c1cc(OCc2sccc2Cl)ccc1[N+](=O)[O-] ZINC000312862461 963600219 /nfs/dbraw/zinc/60/02/19/963600219.db2.gz RBPGHFKJKBRECC-UHFFFAOYSA-N -1 0 313.718 3.587 10 5 DHBERM O=C([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000095495301 185374220 /nfs/dbraw/zinc/37/42/20/185374220.db2.gz GNSBJZPHIZCBPQ-UHFFFAOYSA-N -1 0 311.215 3.979 10 5 DHBERM CCC[C@@H](CC)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226879183 959907349 /nfs/dbraw/zinc/90/73/49/959907349.db2.gz ZKPFQRBHQJIALM-MRVPVSSYSA-N -1 0 300.742 3.937 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(F)c(Cl)c1 ZINC000020303815 182204573 /nfs/dbraw/zinc/20/45/73/182204573.db2.gz FLYPFGKEHJKREB-UHFFFAOYSA-N -1 0 310.668 3.829 10 5 DHBERM CCC(CC)(CNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-] ZINC000165061488 949421857 /nfs/dbraw/zinc/42/18/57/949421857.db2.gz WECWRJVAKJQRPD-UHFFFAOYSA-N -1 0 300.742 3.551 10 5 DHBERM CSCCCCNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226896180 959909633 /nfs/dbraw/zinc/90/96/33/959909633.db2.gz LGGHKTQZCZUSSQ-UHFFFAOYSA-N -1 0 318.782 3.502 10 5 DHBERM CC[C@H](C)CCNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000696273655 976810221 /nfs/dbraw/zinc/81/02/21/976810221.db2.gz FJXKHBVPSCMTLZ-QMMMGPOBSA-N -1 0 300.742 3.795 10 5 DHBERM O=C([O-])c1csc(COc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000711377974 977538017 /nfs/dbraw/zinc/53/80/17/977538017.db2.gz DCMSXHLHBYWQLI-UHFFFAOYSA-N -1 0 313.718 3.587 10 5 DHBERM CC(C)C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000004158450 181079637 /nfs/dbraw/zinc/07/96/37/181079637.db2.gz SBQFBHONROCLHX-SNVBAGLBSA-N -1 0 320.267 3.525 10 5 DHBERM Cc1ccc([N-]c2ncnc(Oc3ccccc3)c2[N+](=O)[O-])nc1 ZINC000040659726 183114836 /nfs/dbraw/zinc/11/48/36/183114836.db2.gz SOYRAYHFBLRSRG-UHFFFAOYSA-N -1 0 323.312 3.624 10 5 DHBERM O=C([O-])/C(=C/c1ccccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000584595510 337373960 /nfs/dbraw/zinc/37/39/60/337373960.db2.gz CJXZQIAXTCLERO-FMIVXFBMSA-N -1 0 303.701 3.873 10 5 DHBERM CC(C)[C@@H](CNc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)[O-] ZINC000232739128 949786772 /nfs/dbraw/zinc/78/67/72/949786772.db2.gz BITNBQMLFIJJAJ-MRVPVSSYSA-N -1 0 321.160 3.670 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(Oc2ccc(Cl)c(F)c2)c1 ZINC000211706748 959693798 /nfs/dbraw/zinc/69/37/98/959693798.db2.gz DTAHAHSTDYTJOP-UHFFFAOYSA-N -1 0 311.652 3.878 10 5 DHBERM O=C([O-])CCCSc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000310740851 963430475 /nfs/dbraw/zinc/43/04/75/963430475.db2.gz HQGFTSOXBTVQAE-UHFFFAOYSA-N -1 0 310.158 3.859 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1NCc1ccsc1 ZINC000226882292 959907163 /nfs/dbraw/zinc/90/71/63/959907163.db2.gz XQZHLJOZXDAKEH-UHFFFAOYSA-N -1 0 312.734 3.620 10 5 DHBERM O=C([O-])C1(CNc2cc(Cl)ccc2[N+](=O)[O-])CCCCC1 ZINC000122574213 958484269 /nfs/dbraw/zinc/48/42/69/958484269.db2.gz DRSNSEVXOHPTAC-UHFFFAOYSA-N -1 0 312.753 3.695 10 5 DHBERM CC[C@@H](C)[C@@H](C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226872375 959906649 /nfs/dbraw/zinc/90/66/49/959906649.db2.gz MUCUDUZNZAMOTO-HTQZYQBOSA-N -1 0 300.742 3.793 10 5 DHBERM COc1ccc(-c2ccc([O-])c([N+](=O)[O-])c2)cc1C(F)(F)F ZINC000095494996 185373854 /nfs/dbraw/zinc/37/38/54/185373854.db2.gz HLSGYZFCTSBISP-UHFFFAOYSA-N -1 0 313.231 3.995 10 5 DHBERM O=C([O-])/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000001663882 180885027 /nfs/dbraw/zinc/88/50/27/180885027.db2.gz PKXMAFZOSSKMAN-WQLSENKSSA-N -1 0 303.701 3.873 10 5 DHBERM Cc1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000019979390 182172923 /nfs/dbraw/zinc/17/29/23/182172923.db2.gz FXJOVWJDMGYJCA-UHFFFAOYSA-N -1 0 306.705 3.998 10 5 DHBERM O=C([O-])c1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Cl)c1 ZINC000124262734 958523588 /nfs/dbraw/zinc/52/35/88/958523588.db2.gz VWFHGQXFMPWXQD-UHFFFAOYSA-N -1 0 311.652 3.878 10 5 DHBERM CCC[C@H](CC)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226879192 959906732 /nfs/dbraw/zinc/90/67/32/959906732.db2.gz ZKPFQRBHQJIALM-QMMMGPOBSA-N -1 0 300.742 3.937 10 5 DHBERM CC(C)(CNc1c(Cl)cc([N+](=O)[O-])cc1Cl)CC(=O)[O-] ZINC000720852814 978068162 /nfs/dbraw/zinc/06/81/62/978068162.db2.gz QRWBGZGIGXEQJO-UHFFFAOYSA-N -1 0 321.160 3.814 10 5 DHBERM COc1ccc(Cl)c(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c1 ZINC000095495289 185373973 /nfs/dbraw/zinc/37/39/73/185373973.db2.gz XTZVSYNQBWXNGE-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-] ZINC000095495306 185374067 /nfs/dbraw/zinc/37/40/67/185374067.db2.gz IRCRUVUQKGWGIK-UHFFFAOYSA-N -1 0 311.215 3.979 10 5 DHBERM Cc1ccnc([N-]c2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040588249 183105514 /nfs/dbraw/zinc/10/55/14/183105514.db2.gz QIXHPFDQNXPILZ-UHFFFAOYSA-N -1 0 322.328 3.575 10 5 DHBERM Cc1ccccc1CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000000257303 563582607 /nfs/dbraw/zinc/58/26/07/563582607.db2.gz XGBNVHYBOKVNDT-UHFFFAOYSA-N -1 0 303.339 3.894 10 5 DHBERM COc1ccc(Cl)cc1-c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000095495298 185374016 /nfs/dbraw/zinc/37/40/16/185374016.db2.gz YVIQXKZKMVNYGW-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM COc1cc(Cl)ccc1-c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000095495296 185374113 /nfs/dbraw/zinc/37/41/13/185374113.db2.gz NGQUSHUTYQVDQL-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])c1cc(Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000020303817 182204532 /nfs/dbraw/zinc/20/45/32/182204532.db2.gz BJZDLUKAFJOCQS-UHFFFAOYSA-N -1 0 310.668 3.829 10 5 DHBERM Cc1cccnc1[N-]c1ncnc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000040625771 183110976 /nfs/dbraw/zinc/11/09/76/183110976.db2.gz UVBJVUOSAMHNRU-UHFFFAOYSA-N -1 0 322.328 3.575 10 5 DHBERM Cc1ccc([N+](=O)[O-])cc1Oc1nc(Cl)c(C(=O)[O-])s1 ZINC000149699487 959022434 /nfs/dbraw/zinc/02/24/34/959022434.db2.gz OXBKOWGULSPMKQ-UHFFFAOYSA-N -1 0 314.706 3.504 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)c1 ZINC000211690470 959694561 /nfs/dbraw/zinc/69/45/61/959694561.db2.gz ICPOSIYSIASZFR-UHFFFAOYSA-N -1 0 311.652 3.878 10 5 DHBERM COc1ccc(C(F)(F)F)cc1-c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095494995 185373729 /nfs/dbraw/zinc/37/37/29/185373729.db2.gz OSCAIMDRKUQTMO-UHFFFAOYSA-N -1 0 313.231 3.995 10 5 DHBERM COc1cc(Cl)ccc1-c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000095495295 185374003 /nfs/dbraw/zinc/37/40/03/185374003.db2.gz KWWWUCKTKKKAOJ-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1cccc(Cl)c1F ZINC000020305805 182205052 /nfs/dbraw/zinc/20/50/52/182205052.db2.gz DTPBDXYCNCILCX-UHFFFAOYSA-N -1 0 310.668 3.829 10 5 DHBERM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c(Cl)c1 ZINC000020305783 182205062 /nfs/dbraw/zinc/20/50/62/182205062.db2.gz LGVGMHDIPSWPBQ-UHFFFAOYSA-N -1 0 306.705 3.998 10 5 DHBERM CCC(CC)(CNc1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-] ZINC000135348882 958888978 /nfs/dbraw/zinc/88/89/78/958888978.db2.gz ADHRPWNKWHLWPB-UHFFFAOYSA-N -1 0 300.742 3.551 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(Sc2ccc(F)cc2F)c1 ZINC000136319845 958896126 /nfs/dbraw/zinc/89/61/26/958896126.db2.gz HCOFLBBLUZLFJN-UHFFFAOYSA-N -1 0 311.265 3.722 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1NCc1ccccc1 ZINC000226859973 959903017 /nfs/dbraw/zinc/90/30/17/959903017.db2.gz LSBLBKGMJUPHRE-UHFFFAOYSA-N -1 0 306.705 3.559 10 5 DHBERM CN(Cc1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000309698794 963364880 /nfs/dbraw/zinc/36/48/80/963364880.db2.gz XTZSIUUQPLBQMM-UHFFFAOYSA-N -1 0 320.732 3.583 10 5 DHBERM O=C([O-])c1ccc(Cl)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000013085163 181827001 /nfs/dbraw/zinc/82/70/01/181827001.db2.gz PAWPFYIUSCFIPZ-UHFFFAOYSA-N -1 0 307.689 3.525 10 5 DHBERM Cc1ccc(Nc2ccc([N+](=O)[O-])c(C(=O)[O-])c2)c(Cl)c1 ZINC000020305784 182205189 /nfs/dbraw/zinc/20/51/89/182205189.db2.gz WCWPDEGFGWQASJ-UHFFFAOYSA-N -1 0 306.705 3.998 10 5 DHBERM CC[C@H](C)[C@H](C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226872391 959907424 /nfs/dbraw/zinc/90/74/24/959907424.db2.gz MUCUDUZNZAMOTO-YUMQZZPRSA-N -1 0 300.742 3.793 10 5 DHBERM CCOc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c(C)c1 ZINC000095495256 185373970 /nfs/dbraw/zinc/37/39/70/185373970.db2.gz PKUOOGJAZVPACJ-UHFFFAOYSA-N -1 0 301.298 3.667 10 5 DHBERM Cc1ccc(Nc2ccc(C(=O)[O-])cc2[N+](=O)[O-])c(Cl)c1 ZINC000020305781 182205112 /nfs/dbraw/zinc/20/51/12/182205112.db2.gz NYUATQXINHLMGK-UHFFFAOYSA-N -1 0 306.705 3.998 10 5 DHBERM Cc1ccc(Oc2ncnc([N-]c3ccccn3)c2[N+](=O)[O-])cc1 ZINC000040646860 183113434 /nfs/dbraw/zinc/11/34/34/183113434.db2.gz ZGHFVIGAEGHAHM-UHFFFAOYSA-N -1 0 323.312 3.624 10 5 DHBERM Cc1cccc([N-]c2ncnc(Nc3ccccc3)c2[N+](=O)[O-])n1 ZINC000040584689 183105221 /nfs/dbraw/zinc/10/52/21/183105221.db2.gz OJUXSLHSTYHBOI-UHFFFAOYSA-N -1 0 322.328 3.575 10 5 DHBERM O=C([O-])CCCCCCNc1cc(Cl)ccc1[N+](=O)[O-] ZINC000122539783 958482435 /nfs/dbraw/zinc/48/24/35/958482435.db2.gz UKFSFIFPFYUWNY-UHFFFAOYSA-N -1 0 300.742 3.695 10 5 DHBERM CC(C)(C)CCNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226897127 959910048 /nfs/dbraw/zinc/91/00/48/959910048.db2.gz BEJIELDCYBZYRY-UHFFFAOYSA-N -1 0 300.742 3.795 10 5 DHBERM O=C([O-])c1sccc1COc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000313561764 963666490 /nfs/dbraw/zinc/66/64/90/963666490.db2.gz UGCILEWKWFNXPF-UHFFFAOYSA-N -1 0 313.718 3.587 10 5 DHBERM O=C([O-])c1ccc(Sc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000013276391 181840779 /nfs/dbraw/zinc/84/07/79/181840779.db2.gz RXCDAUHEYVVVJQ-UHFFFAOYSA-N -1 0 311.265 3.722 10 5 DHBERM O=[N+]([O-])c1cc(Cc2cccc3ccccc32)cc(CO)c1[O-] ZINC000040542259 183098550 /nfs/dbraw/zinc/09/85/50/183098550.db2.gz GSJZKEVNYZDOMP-UHFFFAOYSA-N -1 0 309.321 3.537 10 5 DHBERM O=C([O-])c1cc(-c2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1 ZINC000065350804 184326727 /nfs/dbraw/zinc/32/67/27/184326727.db2.gz HWCHYZMBOVLCFF-UHFFFAOYSA-N -1 0 311.215 3.979 10 5 DHBERM CC[C@@H](C)CCNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000696273653 976809860 /nfs/dbraw/zinc/80/98/60/976809860.db2.gz FJXKHBVPSCMTLZ-MRVPVSSYSA-N -1 0 300.742 3.795 10 5 DHBERM CCOc1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(C)c1 ZINC000095495257 185373732 /nfs/dbraw/zinc/37/37/32/185373732.db2.gz OTNFACGOTNXGGP-UHFFFAOYSA-N -1 0 301.298 3.667 10 5 DHBERM COc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1Cl ZINC000095495293 185374114 /nfs/dbraw/zinc/37/41/14/185374114.db2.gz WNAPVMVMCBWXFL-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM COc1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1Cl ZINC000095495292 185374219 /nfs/dbraw/zinc/37/42/19/185374219.db2.gz YASCHBBWVCIUQT-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(NCc2ccc(Cl)s2)c1 ZINC000211894922 959701273 /nfs/dbraw/zinc/70/12/73/959701273.db2.gz LGMAKHDEIGUMJE-UHFFFAOYSA-N -1 0 312.734 3.620 10 5 DHBERM O=C([O-])c1csc(COc2cc(Cl)ccc2[N+](=O)[O-])c1 ZINC000711380685 977539740 /nfs/dbraw/zinc/53/97/40/977539740.db2.gz VANLETFWMKIRDC-UHFFFAOYSA-N -1 0 313.718 3.587 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1Cl ZINC000013179688 181837149 /nfs/dbraw/zinc/83/71/49/181837149.db2.gz NLWXOGWHLFQKKI-UHFFFAOYSA-N -1 0 311.652 3.878 10 5 DHBERM O=C([O-])c1ccc(Nc2cccc(Cl)c2F)c([N+](=O)[O-])c1 ZINC000020305803 182205129 /nfs/dbraw/zinc/20/51/29/182205129.db2.gz CZZYOYWXQRWAQE-UHFFFAOYSA-N -1 0 310.668 3.829 10 5 DHBERM O=C([O-])/C=C\c1cc([N+](=O)[O-])ccc1SCc1ccccc1 ZINC000033381297 182708058 /nfs/dbraw/zinc/70/80/58/182708058.db2.gz ZOZYHXSZUARONA-TWGQIWQCSA-N -1 0 315.350 3.985 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(Sc2ccc(F)c(F)c2)c1 ZINC000211398214 959684774 /nfs/dbraw/zinc/68/47/74/959684774.db2.gz PEGOBKQYRQLOFS-UHFFFAOYSA-N -1 0 311.265 3.722 10 5 DHBERM O=C([O-])c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])s1 ZINC000706226656 977310826 /nfs/dbraw/zinc/31/08/26/977310826.db2.gz JQXVPBZFXOJWHE-UHFFFAOYSA-N -1 0 312.734 3.620 10 5 DHBERM O=C([O-])c1ccc(-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000095495303 185374101 /nfs/dbraw/zinc/37/41/01/185374101.db2.gz KLHBOBRDIYGDOM-UHFFFAOYSA-N -1 0 311.215 3.979 10 5 DHBERM O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1SCc1ccco1 ZINC000226901349 959911510 /nfs/dbraw/zinc/91/15/10/959911510.db2.gz ZIHQVLGCHAMFJP-UHFFFAOYSA-N -1 0 313.718 3.832 10 5 DHBERM O=C([O-])CCCSc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000312820422 963596554 /nfs/dbraw/zinc/59/65/54/963596554.db2.gz SZVNDGANXRTDBY-UHFFFAOYSA-N -1 0 309.265 3.571 10 5 DHBERM O=C([O-])c1cc(/C=C\c2ccc([N+](=O)[O-])o2)nc2ccccc21 ZINC000005758565 181281464 /nfs/dbraw/zinc/28/14/64/181281464.db2.gz BAFOFWPLFSJBEB-WAYWQWQTSA-N -1 0 310.265 3.605 10 5 DHBERM Cc1ccc(Nc2ccc([N+](=O)[O-])c(C(=O)[O-])c2)cc1Cl ZINC000019231019 182109595 /nfs/dbraw/zinc/10/95/95/182109595.db2.gz GUKVGISONQDNGQ-UHFFFAOYSA-N -1 0 306.705 3.998 10 5 DHBERM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cnc3ccccc3c2)s1 ZINC000584630649 337376873 /nfs/dbraw/zinc/37/68/73/337376873.db2.gz RKCOWFBTBLGDSE-UHFFFAOYSA-N -1 0 316.298 3.856 10 5 DHBERM O=C([O-])c1ccc([N+](=O)[O-])c(OCc2ccsc2Cl)c1 ZINC000687987949 976159579 /nfs/dbraw/zinc/15/95/79/976159579.db2.gz 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C[C@H](CC(=O)[O-])Sc1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000717255010 977887155 /nfs/dbraw/zinc/88/71/55/977887155.db2.gz NFXBONIQUVOPRD-ZCFIWIBFSA-N -1 0 309.265 3.569 10 5 DHBERM O=C([O-])[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1 ZINC000038037163 182976658 /nfs/dbraw/zinc/97/66/58/182976658.db2.gz WRIWJRIRKSJKRX-CYBMUJFWSA-N -1 0 312.753 3.694 10 5 DHBERM Cc1ccc(Nc2ncnc([N-]c3ccccn3)c2[N+](=O)[O-])cc1 ZINC000040646808 183113504 /nfs/dbraw/zinc/11/35/04/183113504.db2.gz ZWXXXXCMVUAFDX-UHFFFAOYSA-N -1 0 322.328 3.575 10 5 DHBERM O=C([O-])C1(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CCC1 ZINC000236425215 949898097 /nfs/dbraw/zinc/89/80/97/949898097.db2.gz BXJGIOBGGVFLLL-UHFFFAOYSA-N -1 0 319.144 3.568 10 5 DHBERM O=C([O-])c1ccc(Oc2c(F)cccc2[N+](=O)[O-])cc1Cl ZINC000124433029 958532320 /nfs/dbraw/zinc/53/23/20/958532320.db2.gz YYPQBOGITTURJT-UHFFFAOYSA-N -1 0 311.652 3.878 10 5 DHBERM O=C([O-])c1ccc(COc2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000313566992 963667548 /nfs/dbraw/zinc/66/75/48/963667548.db2.gz 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183106141 /nfs/dbraw/zinc/10/61/41/183106141.db2.gz LQSVYSHSAAOGJV-UHFFFAOYSA-N -1 0 323.312 3.624 10 5 DHBERM Cc1sc(C(=O)[O-])cc1COc1ccc([N+](=O)[O-])cc1C ZINC000123055762 958492845 /nfs/dbraw/zinc/49/28/45/958492845.db2.gz JNFKQBRLEHASII-UHFFFAOYSA-N -1 0 307.327 3.550 10 5 DHBERM COc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)cc1Cl ZINC000095495291 185373819 /nfs/dbraw/zinc/37/38/19/185373819.db2.gz XDCDSHYIIWOETA-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000095495300 185374194 /nfs/dbraw/zinc/37/41/94/185374194.db2.gz ORHSAEPWSPARIZ-UHFFFAOYSA-N -1 0 311.215 3.979 10 5 DHBERM Cc1cccc(Nc2ncnc([N-]c3ccccn3)c2[N+](=O)[O-])c1 ZINC000040646804 183113493 /nfs/dbraw/zinc/11/34/93/183113493.db2.gz NURLMFGHBIEWQW-UHFFFAOYSA-N -1 0 322.328 3.575 10 5 DHBERM Cc1cccnc1[N-]c1ncnc(Oc2ccccc2)c1[N+](=O)[O-] ZINC000040625951 183110619 /nfs/dbraw/zinc/11/06/19/183110619.db2.gz XXIFFKGLIMBXLR-UHFFFAOYSA-N -1 0 323.312 3.624 10 5 DHBERM O=C([O-])c1ccc(OCc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000163903027 959250714 /nfs/dbraw/zinc/25/07/14/959250714.db2.gz WCXRDXXUSJRLKE-UHFFFAOYSA-N -1 0 307.689 3.525 10 5 DHBERM CC[C@H](C)[C@@H](C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226872380 959907530 /nfs/dbraw/zinc/90/75/30/959907530.db2.gz MUCUDUZNZAMOTO-JGVFFNPUSA-N -1 0 300.742 3.793 10 5 DHBERM O=C([O-])/C=C/c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 ZINC000000160635 180711536 /nfs/dbraw/zinc/71/15/36/180711536.db2.gz JPQIVIGREVBIFV-GQCTYLIASA-N -1 0 305.311 3.578 10 5 DHBERM O=C([O-])c1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013085145 181826915 /nfs/dbraw/zinc/82/69/15/181826915.db2.gz HHVBCJHTOARAPH-UHFFFAOYSA-N -1 0 307.689 3.525 10 5 DHBERM Cc1ccc2nc([N-]c3ncnc(Cl)c3[N+](=O)[O-])sc2c1 ZINC000040571348 183104715 /nfs/dbraw/zinc/10/47/15/183104715.db2.gz JJZGCCZPJIYPAI-UHFFFAOYSA-N -1 0 321.749 3.700 10 5 DHBERM O=C([O-])c1ccc(OCc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000163916625 959250698 /nfs/dbraw/zinc/25/06/98/959250698.db2.gz 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183105700 /nfs/dbraw/zinc/10/57/00/183105700.db2.gz WUAMCRADODEAGP-UHFFFAOYSA-N -1 0 323.312 3.624 10 5 DHBERM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2cccc3cccnc32)s1 ZINC000584630660 337376847 /nfs/dbraw/zinc/37/68/47/337376847.db2.gz SFKXQJJJHLNPBB-UHFFFAOYSA-N -1 0 316.298 3.856 10 5 DHBERM O=C([O-])c1cc(Nc2cccc(Cl)c2F)ccc1[N+](=O)[O-] ZINC000020305806 182205254 /nfs/dbraw/zinc/20/52/54/182205254.db2.gz FTXRBOOJCDSGNY-UHFFFAOYSA-N -1 0 310.668 3.829 10 5 DHBERM Cc1ccc(SCc2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1 ZINC000584597270 337374352 /nfs/dbraw/zinc/37/43/52/337374352.db2.gz KZCIRSUOMRDWKS-UHFFFAOYSA-N -1 0 303.339 3.894 10 5 DHBERM Cc1ccccc1SCc1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000584597222 337374411 /nfs/dbraw/zinc/37/44/11/337374411.db2.gz DJXFQDUBJYULKS-UHFFFAOYSA-N -1 0 303.339 3.894 10 5 DHBERM Cc1cc(Oc2nc(Cl)c(C(=O)[O-])s2)ccc1[N+](=O)[O-] ZINC000149698101 959022366 /nfs/dbraw/zinc/02/23/66/959022366.db2.gz DNPAYMKRDWFWSY-UHFFFAOYSA-N -1 0 314.706 3.504 10 5 DHBERM CCC(C)(C)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000226899711 959911663 /nfs/dbraw/zinc/91/16/63/959911663.db2.gz MVWPJYRGOCLNNG-UHFFFAOYSA-N -1 0 300.742 3.795 10 5 DHBERM O=C([O-])CCCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000231639035 960198248 /nfs/dbraw/zinc/19/82/48/960198248.db2.gz QLBASAJJNCGDNT-UHFFFAOYSA-N -1 0 308.117 3.535 10 5 DHBERM COc1ccc(Cl)cc1-c1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000095495297 185374078 /nfs/dbraw/zinc/37/40/78/185374078.db2.gz SWTDJBMUAKTNPM-UHFFFAOYSA-N -1 0 307.689 3.622 10 5 DHBERM O=C([O-])[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C1CCCCC1 ZINC000038037159 182976384 /nfs/dbraw/zinc/97/63/84/182976384.db2.gz HJZQSRKVRIVMHV-CYBMUJFWSA-N -1 0 312.753 3.694 10 5 DHBERM O=C([O-])/C=C/c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1 ZINC000000160607 956860837 /nfs/dbraw/zinc/86/08/37/956860837.db2.gz IXCWVLMWISVECH-VQHVLOKHSA-N -1 0 315.350 3.985 10 5 DHBERM O=C([O-])c1cnc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000165924311 959296005 /nfs/dbraw/zinc/29/60/05/959296005.db2.gz 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