smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1cccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)c1 ZINC000000276411 563606810 /nfs/dbraw/zinc/60/68/10/563606810.db2.gz IFXICQCGQIZYEC-UHFFFAOYSA-N 0 0 310.356 5.242 40 5 DKBBRN Cc1cccc2c1N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C=C2C ZINC000000348410 563588699 /nfs/dbraw/zinc/58/86/99/563588699.db2.gz YXVDQWRSSLTOHS-UHFFFAOYSA-N 0 0 322.408 5.105 40 5 DKBBRN O=[N+]([O-])c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000000551230 563414479 /nfs/dbraw/zinc/41/44/79/563414479.db2.gz IJVCPZOMUSTZNP-UHFFFAOYSA-N 0 0 316.316 5.070 40 5 DKBBRN O=[N+]([O-])c1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1 ZINC000000568526 190615444 /nfs/dbraw/zinc/61/54/44/190615444.db2.gz PSQOQBUBXZLRIT-UHFFFAOYSA-N 0 0 319.147 5.117 40 5 DKBBRN Clc1cccc2c1cc1c(Cl)cccc1c2-c1ccccc1 ZINC000001559240 563285214 /nfs/dbraw/zinc/28/52/14/563285214.db2.gz UOHVKSGJZMOUSM-UHFFFAOYSA-N 0 0 323.222 6.967 40 5 DKBBRN c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34 ZINC000001562131 180873174 /nfs/dbraw/zinc/87/31/74/180873174.db2.gz TUGYIJVAYAHHHM-UHFFFAOYSA-N 0 0 302.376 6.890 40 5 in-vitro DKBBRN c1ccc2c(c1)c1cccc3c4ccccc4c4cccc2c4c13 ZINC000001562132 563768899 /nfs/dbraw/zinc/76/88/99/563768899.db2.gz BMIAHKYKCHRGBA-UHFFFAOYSA-N 0 0 302.376 6.890 40 5 in-vitro DKBBRN COC(=O)c1c2ccccc2c2ccccc2c1-c1ccccc1 ZINC000001569671 568412234 /nfs/dbraw/zinc/41/22/34/568412234.db2.gz USJMMVUPKOVZLR-UHFFFAOYSA-N 0 0 312.368 5.447 40 5 DKBBRN CC(=O)Nc1c(Cl)c2c3ccccc3ccc2c2ccccc21 ZINC000001574369 563285829 /nfs/dbraw/zinc/28/58/29/563285829.db2.gz HMCTWHXLDIZWDR-UHFFFAOYSA-N 0 0 319.791 5.758 40 5 DKBBRN Nc1c(Br)c2c3ccccc3ccc2c2ccccc12 ZINC000001574370 563285699 /nfs/dbraw/zinc/28/56/99/563285699.db2.gz NICWWYCQUMQRRB-UHFFFAOYSA-N 0 0 322.205 5.491 40 5 DKBBRN c1ccc(C(=C2CCC2)c2c3ccccc3cc3ccccc32)cc1 ZINC000001579020 563285792 /nfs/dbraw/zinc/28/57/92/563285792.db2.gz ITJVNKCQDOLTDV-UHFFFAOYSA-N 0 0 320.435 6.979 40 5 DKBBRN c1ccc(-c2c3ccccc3cc3c4ccccc4ccc32)cc1 ZINC000001592136 563286994 /nfs/dbraw/zinc/28/69/94/563286994.db2.gz NIWWGKJSNARDQW-UHFFFAOYSA-N 0 0 304.392 6.813 40 5 DKBBRN Cc1ccccc1-c1c2ccccc2cc2c3ccccc3ccc21 ZINC000001592137 180876406 /nfs/dbraw/zinc/87/64/06/180876406.db2.gz ROUOPVUWGFHZKF-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN Cc1ccccc1-c1c2ccccc2cc2ccc3ccccc3c21 ZINC000001592138 563286957 /nfs/dbraw/zinc/28/69/57/563286957.db2.gz SCZXQFAVKUKVNI-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001593466 180876787 /nfs/dbraw/zinc/87/67/87/180876787.db2.gz FKKJYBUGOYZQBZ-UHFFFAOYSA-N 0 0 313.194 5.348 40 5 DKBBRN CC(=O)Oc1c2ccccc2c(C)c2c3ccccc3ccc12 ZINC000001600921 563287327 /nfs/dbraw/zinc/28/73/27/563287327.db2.gz SJHNWSBLGIRSNG-UHFFFAOYSA-N 0 0 300.357 5.380 40 5 DKBBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1 ZINC000001601394 568418272 /nfs/dbraw/zinc/41/82/72/568418272.db2.gz GZFYZMCWQKTEEW-UHFFFAOYSA-N 0 0 317.650 5.059 40 5 DKBBRN O=c1oc2ccc3ccccc3c2cc1-c1c[nH]c2ccccc21 ZINC000001614268 563288072 /nfs/dbraw/zinc/28/80/72/563288072.db2.gz UIMQFVHMPFLJFS-UHFFFAOYSA-N 0 0 311.340 5.095 40 5 DKBBRN COc1ccc2cccc3c4cccc5ccc(OC)c(c54)c1c23 ZINC000001628351 563288889 /nfs/dbraw/zinc/28/88/89/563288889.db2.gz JBHZYRIROQEOFM-UHFFFAOYSA-N 0 0 312.368 5.754 40 5 DKBBRN CCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000001634146 563863637 /nfs/dbraw/zinc/86/36/37/563863637.db2.gz XNZNRXZOOFWLIH-UHFFFAOYSA-N 0 0 316.400 5.470 40 5 DKBBRN COc1ccc(OC)c2c1ccc1c(C)c3ccccc3c(C)c12 ZINC000001644343 563289147 /nfs/dbraw/zinc/28/91/47/563289147.db2.gz MAHXOZGHSVXBGT-UHFFFAOYSA-N 0 0 316.400 5.780 40 5 DKBBRN c1ccc2c(c1)nc1c3c4[nH]c5ccccc5c4ccn3ccc2-1 ZINC000001647054 563289244 /nfs/dbraw/zinc/28/92/44/563289244.db2.gz MNJDUMFRXPRNJB-UHFFFAOYSA-N 0 0 307.356 5.227 40 5 in-vivo DKBBRN CC[C@@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000001648342 563863557 /nfs/dbraw/zinc/86/35/57/563863557.db2.gz SXLBEAVIHFLZQB-HNNXBMFYSA-N 0 0 324.207 5.181 40 5 DKBBRN CC[C@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000001648343 563863642 /nfs/dbraw/zinc/86/36/42/563863642.db2.gz SXLBEAVIHFLZQB-OAHLLOKOSA-N 0 0 324.207 5.181 40 5 DKBBRN c1csc(-c2c3ccccc3cc3ccc4ccccc4c32)c1 ZINC000001654293 563289165 /nfs/dbraw/zinc/28/91/65/563289165.db2.gz RQURPFUQOGTHLK-UHFFFAOYSA-N 0 0 310.421 6.875 40 5 DKBBRN c1cc(-c2c3ccccc3cc3c4ccccc4ccc32)cs1 ZINC000001654294 563895577 /nfs/dbraw/zinc/89/55/77/563895577.db2.gz HADNLXWWYPRWQK-UHFFFAOYSA-N 0 0 310.421 6.875 40 5 DKBBRN c1cc(-c2c3ccccc3cc3ccc4ccccc4c32)cs1 ZINC000001654295 563289451 /nfs/dbraw/zinc/28/94/51/563289451.db2.gz FJWVAKJBVCNSHF-UHFFFAOYSA-N 0 0 310.421 6.875 40 5 in-vivo DKBBRN Cc1ccc2c(c1)cc1ccccc1c2-c1cccc2ccccc21 ZINC000001654317 563289276 /nfs/dbraw/zinc/28/92/76/563289276.db2.gz XRSHOKKAXMKQRY-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN Cc1ccc2c(c1)cc1ccccc1c2-c1ccc2ccccc2c1 ZINC000001654318 563289388 /nfs/dbraw/zinc/28/93/88/563289388.db2.gz IHOFLLGSPYZXAH-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN c1ccc2c(c1)cc1ccc3cc4ccccc4c4nnc2c1c34 ZINC000001661161 563289125 /nfs/dbraw/zinc/28/91/25/563289125.db2.gz COEVWYGSNZUYPJ-UHFFFAOYSA-N 0 0 304.352 5.680 40 5 DKBBRN CCCc1c2ccccc2c(CCC)c2c3ccccc3ccc12 ZINC000001661384 180885349 /nfs/dbraw/zinc/88/53/49/180885349.db2.gz OAMVADPEJQOJMX-UHFFFAOYSA-N 0 0 312.456 7.051 40 5 DKBBRN O=C(Nc1ccccc1)Nc1cc2ccccc2c2ccccc12 ZINC000001671036 180886669 /nfs/dbraw/zinc/88/66/69/180886669.db2.gz DPNNZUSPROJPBU-UHFFFAOYSA-N 0 0 312.372 5.637 40 5 DKBBRN CC(=O)Oc1c2ccccc2c(C)c2ccc3ccccc3c21 ZINC000001673199 563290277 /nfs/dbraw/zinc/29/02/77/563290277.db2.gz JLXFUZNBHJPWGS-UHFFFAOYSA-N 0 0 300.357 5.380 40 5 DKBBRN O=[N+]([O-])C1=C(c2ccccc2)SC=C(c2ccccc2)S1 ZINC000001675853 563924828 /nfs/dbraw/zinc/92/48/28/563924828.db2.gz FFCLAVOZKABAOD-UHFFFAOYSA-N 0 0 313.403 5.068 40 5 DKBBRN O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)c(Cl)c1 ZINC000001685957 563864776 /nfs/dbraw/zinc/86/47/76/563864776.db2.gz CKJFVJCOFJYOOX-UHFFFAOYSA-N 0 0 317.650 5.059 40 5 DKBBRN O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc(C(F)(F)F)c1 ZINC000001685958 563864616 /nfs/dbraw/zinc/86/46/16/563864616.db2.gz KDVOHRQWHKRZQB-UHFFFAOYSA-N 0 0 317.650 5.059 40 5 DKBBRN O=[N+]([O-])c1cc(N(c2ccccc2)c2ccccc2)ccc1Cl ZINC000001686661 563864781 /nfs/dbraw/zinc/86/47/81/563864781.db2.gz HMMFXIQLGCHNGE-UHFFFAOYSA-N 0 0 324.767 5.718 40 5 DKBBRN Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000001689069 180888196 /nfs/dbraw/zinc/88/81/96/180888196.db2.gz KZAWHUHIYIBPLI-UHFFFAOYSA-N 0 0 311.259 5.023 40 5 DKBBRN Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000001689778 563864531 /nfs/dbraw/zinc/86/45/31/563864531.db2.gz QRGDFKZRAOVXNV-UHFFFAOYSA-N 0 0 311.259 5.023 40 5 DKBBRN Cc1cccc(-c2c3ccccc3cc3c4ccccc4ccc32)c1 ZINC000001692185 180888558 /nfs/dbraw/zinc/88/85/58/180888558.db2.gz ICYWXVXKOPAIDA-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN c1csc(-c2c3ccccc3cc3c4ccccc4ccc32)c1 ZINC000001692188 563292089 /nfs/dbraw/zinc/29/20/89/563292089.db2.gz NXIULGSJEKCCQX-UHFFFAOYSA-N 0 0 310.421 6.875 40 5 DKBBRN c1ccc2c(c1)ccc1cc3ccccc3c(-c3cccnc3)c12 ZINC000001692189 563291686 /nfs/dbraw/zinc/29/16/86/563291686.db2.gz HZWIBXVAIREGQF-UHFFFAOYSA-N 0 0 305.380 6.208 40 5 DKBBRN c1ccc2c(c1)ccc1cc3ccccc3c(-c3ccncc3)c12 ZINC000001692190 563291748 /nfs/dbraw/zinc/29/17/48/563291748.db2.gz SIRKNAJVKKTKCE-UHFFFAOYSA-N 0 0 305.380 6.208 40 5 DKBBRN Cc1ccc(-c2c3ccccc3cc3ccc4ccccc4c32)cc1 ZINC000001702680 563291902 /nfs/dbraw/zinc/29/19/02/563291902.db2.gz YLXCPFRTMXVSBU-UHFFFAOYSA-N 0 0 318.419 7.122 40 5 DKBBRN Fc1ccccc1-c1c2ccccc2cc2ccc3ccccc3c21 ZINC000001702681 563291814 /nfs/dbraw/zinc/29/18/14/563291814.db2.gz JHYIQTFYUUWCMM-UHFFFAOYSA-N 0 0 322.382 6.952 40 5 DKBBRN Fc1ccccc1-c1c2ccccc2cc2c3ccccc3ccc21 ZINC000001702683 563292050 /nfs/dbraw/zinc/29/20/50/563292050.db2.gz ZREJGRGJFOWERG-UHFFFAOYSA-N 0 0 322.382 6.952 40 5 DKBBRN Cc1cccc2ccc3c(ccc4c5ccccc5c(C)cc43)c12 ZINC000001705448 180889671 /nfs/dbraw/zinc/88/96/71/180889671.db2.gz IUMALMKYEQRYNO-UHFFFAOYSA-N 0 0 306.408 6.916 40 5 DKBBRN O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)c(C(F)(F)F)c1 ZINC000001711048 563866264 /nfs/dbraw/zinc/86/62/64/563866264.db2.gz VHTGVJTVMJMPNL-UHFFFAOYSA-N 0 0 317.650 5.059 40 5 DKBBRN Cc1c2[nH]c3ccccc3c2cc2c1ccnc2C(F)(F)F ZINC000001717849 180891696 /nfs/dbraw/zinc/89/16/96/180891696.db2.gz ZRBJAFRSCMTZSN-UHFFFAOYSA-N 0 0 300.283 5.197 40 5 DKBBRN Clc1ccc2c(c1)c(Cl)nc1cc(Cl)c(Cl)cc12 ZINC000001721137 563292986 /nfs/dbraw/zinc/29/29/86/563292986.db2.gz GQAQDPFUALRTAP-UHFFFAOYSA-N 0 0 317.002 6.002 40 5 DKBBRN Brc1cccc2ccc3ccc4ccccc4c3c12 ZINC000001722249 563293099 /nfs/dbraw/zinc/29/30/99/563293099.db2.gz OGXXLHPOHSGQPS-UHFFFAOYSA-N 0 0 307.190 5.909 40 5 DKBBRN Cc1c2ccccc2cc2c1ccc1c(Br)cccc12 ZINC000001722253 563924822 /nfs/dbraw/zinc/92/48/22/563924822.db2.gz FVJDXDLHPOTFLL-UHFFFAOYSA-N 0 0 321.217 6.217 40 5 DKBBRN c1ccc2c(c1)cccc2Cc1cccc2ccc3ccccc3c21 ZINC000001722304 563293007 /nfs/dbraw/zinc/29/30/07/563293007.db2.gz ANICVGDABMUHPU-UHFFFAOYSA-N 0 0 318.419 6.737 40 5 DKBBRN Clc1ccc2c(c1)c(Cl)nc1cc(Cl)cc(Cl)c12 ZINC000001723764 180892510 /nfs/dbraw/zinc/89/25/10/180892510.db2.gz NAKWNXRTBDMGTM-UHFFFAOYSA-N 0 0 317.002 6.002 40 5 DKBBRN Cc1ccccc1Sc1cc2ccccc2c2ccccc12 ZINC000001725591 563293756 /nfs/dbraw/zinc/29/37/56/563293756.db2.gz IRJSOBNJAVYAHP-UHFFFAOYSA-N 0 0 300.426 6.453 40 5 DKBBRN O=[N+]([O-])c1cccc(/C=C/C=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000001746177 563874504 /nfs/dbraw/zinc/87/45/04/563874504.db2.gz PERZFRIHAJEHKJ-GRSRPBPQSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1 ZINC000002006236 180905501 /nfs/dbraw/zinc/90/55/01/180905501.db2.gz ZGGSVBWJVIXBHV-UHFFFAOYSA-N 0 0 317.650 5.059 40 5 DKBBRN CN1c2ccccc2N(C)C1c1c2ccccc2cc2ccccc21 ZINC000002061970 180908958 /nfs/dbraw/zinc/90/89/58/180908958.db2.gz WIQNBYCGOVWAHA-UHFFFAOYSA-N 0 0 324.427 5.578 40 5 DKBBRN Cc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21 ZINC000002558817 563309217 /nfs/dbraw/zinc/30/92/17/563309217.db2.gz NYAQPDBIWGCXLE-UHFFFAOYSA-N 0 0 314.387 7.228 40 5 DKBBRN Cc1c2cccc3ccc4c(C)c5cccc6ccc1c(c65)c4c32 ZINC000002558820 563309046 /nfs/dbraw/zinc/30/90/46/563309046.db2.gz OJWXYTCJBBNRNX-UHFFFAOYSA-N 0 0 304.392 6.945 40 5 DKBBRN O=[N+]([O-])c1c2cccc3ccc4cc5cccc6ccc1c(c65)c4c32 ZINC000002558832 563308920 /nfs/dbraw/zinc/30/89/20/563308920.db2.gz LAXMIKDMSINWKE-UHFFFAOYSA-N 0 0 321.335 6.236 40 5 DKBBRN Clc1ccc2ccc3c(Cl)cc(Cl)c4ccc1c2c34 ZINC000003098866 180981378 /nfs/dbraw/zinc/98/13/78/180981378.db2.gz UDAWGGVUOTXAFF-UHFFFAOYSA-N 0 0 305.591 6.544 40 5 DKBBRN c1ccc2cc3c4c(ccc3cc2c1)[nH]c1nc2ccccc2nc14 ZINC000003844873 181048484 /nfs/dbraw/zinc/04/84/84/181048484.db2.gz NUPYGLAPWAEILX-UHFFFAOYSA-N 0 0 319.367 5.571 40 5 DKBBRN Clc1cc2cc3nc(Cl)c(Cl)cc3cc2nc1Cl ZINC000003845240 181048666 /nfs/dbraw/zinc/04/86/66/181048666.db2.gz HEXKQGYLQVGUSB-UHFFFAOYSA-N 0 0 317.990 5.397 40 5 DKBBRN CC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4ccc1n4c23 ZINC000003847079 181049287 /nfs/dbraw/zinc/04/92/87/181049287.db2.gz HADWNAVBEVHCPA-UHFFFAOYSA-N 0 0 303.449 6.279 40 5 DKBBRN CCc1cc2cc3cc4ccccc4cc3cc2cc(CC)c1=O ZINC000003847108 181048933 /nfs/dbraw/zinc/04/89/33/181048933.db2.gz UZGVMTOTVHAHCF-UHFFFAOYSA-N 0 0 312.412 5.631 40 5 DKBBRN c1cc2ccc(o2)c2ccc(ccc3ccc(o3)c3ccc1o3)o2 ZINC000003847134 181049084 /nfs/dbraw/zinc/04/90/84/181049084.db2.gz IOYARMIWXARBKW-UHFFFAOYSA-N 0 0 316.312 6.358 40 5 DKBBRN Cc1ccc2[nH]c3nc4c(C)cccc4c(-c4ccccc4)c3c2c1 ZINC000003850848 181049675 /nfs/dbraw/zinc/04/96/75/181049675.db2.gz ITLGIGITOMQJKY-UHFFFAOYSA-N 0 0 322.411 6.153 40 5 DKBBRN Cc1cc2nc3[nH]c4c(cc(Cl)cc4Cl)c3nc2cc1C ZINC000003954268 181058856 /nfs/dbraw/zinc/05/88/56/181058856.db2.gz DWGCKULOBLPGAX-UHFFFAOYSA-N 0 0 316.191 5.188 40 5 in-vitro DKBBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2[N+](=O)[O-] ZINC000004758245 181149014 /nfs/dbraw/zinc/14/90/14/181149014.db2.gz NEHHFSVRZKWSKW-KYQPOWKGSA-N 0 0 305.462 5.065 40 5 in-vitro DKBBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2[N+](=O)[O-] ZINC000004758553 181149178 /nfs/dbraw/zinc/14/91/78/181149178.db2.gz NEHHFSVRZKWSKW-QAZMUZRASA-N 0 0 305.462 5.065 40 5 DKBBRN c1ccc2c(c1)ccc1nc(C34CC5CC(CC(C5)C3)C4)ccc12 ZINC000004854953 181163895 /nfs/dbraw/zinc/16/38/95/181163895.db2.gz RRARGSAXMKIENP-UHFFFAOYSA-N 0 0 313.444 5.856 40 5 DKBBRN O=[N+]([O-])c1ccc(/C=C\C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000005086077 181202336 /nfs/dbraw/zinc/20/23/36/181202336.db2.gz MEJQVOQXTSNJPP-CCAGOZQPSA-N 0 0 320.175 5.628 40 5 DKBBRN CCCCCn1c2ccccc2c2c1nc1ccccc1c2C ZINC000005261190 181223776 /nfs/dbraw/zinc/22/37/76/181223776.db2.gz CMVSZYJAIONNBI-UHFFFAOYSA-N 0 0 302.421 5.841 40 5 DKBBRN c1ccc2c(c1)nc1ccccc1c2Oc1cccc2cccnc21 ZINC000005391061 181237977 /nfs/dbraw/zinc/23/79/77/181237977.db2.gz XPPMLWJBHLQKOQ-UHFFFAOYSA-N 0 0 322.367 5.729 40 5 DKBBRN CC(=O)OCc1c2ccccc2cc2c3ccccc3ccc21 ZINC000005438083 181242960 /nfs/dbraw/zinc/24/29/60/181242960.db2.gz TUXPBTQUURFHPD-UHFFFAOYSA-N 0 0 300.357 5.209 40 5 in-vitro DKBBRN Cc1cc2c(c(C)n1)C(=O)c1c-2c2ccccc2c2ccccc12 ZINC000005541638 181255482 /nfs/dbraw/zinc/25/54/82/181255482.db2.gz SYTGQZNFYCHBBE-UHFFFAOYSA-N 0 0 309.368 5.216 40 5 DKBBRN O=[N+]([O-])c1ccc(Oc2c3ccccc3nc3ccccc32)cc1 ZINC000005594128 563330245 /nfs/dbraw/zinc/33/02/45/563330245.db2.gz UPDODHLUWLMAIB-UHFFFAOYSA-N 0 0 316.316 5.089 40 5 DKBBRN Nc1ccc(Sc2c3ccccc3nc3ccccc32)cc1 ZINC000005594129 563330207 /nfs/dbraw/zinc/33/02/07/563330207.db2.gz JYBPGFSVVDVWIC-UHFFFAOYSA-N 0 0 302.402 5.121 40 5 DKBBRN O=[N+]([O-])c1cc(Oc2ccccc2)cc(Sc2ccccc2)c1 ZINC000005665473 181269240 /nfs/dbraw/zinc/26/92/40/181269240.db2.gz WEYBZWBFZCGNPM-UHFFFAOYSA-N 0 0 323.373 5.538 40 5 DKBBRN COc1ccc(C(=O)c2c3ccccc3cc3ccccc32)cc1 ZINC000005744562 181280092 /nfs/dbraw/zinc/28/00/92/181280092.db2.gz UINPNYRDNSWMNE-UHFFFAOYSA-N 0 0 312.368 5.233 40 5 DKBBRN COc1ccc(-c2nc3c4ccccc4ccc3c(=S)[nH]2)cc1 ZINC000006520790 181348986 /nfs/dbraw/zinc/34/89/86/181348986.db2.gz SDYNRRUFNBIIIQ-UHFFFAOYSA-N 0 0 318.401 5.121 40 5 DKBBRN CC(C)Cc1cc(-c2ccccc2)nc2ccc3ccccc3c12 ZINC000009239166 563353068 /nfs/dbraw/zinc/35/30/68/563353068.db2.gz RSEONZGABGJQAW-UHFFFAOYSA-N 0 0 311.428 6.254 40 5 DKBBRN Oc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000013130018 563378966 /nfs/dbraw/zinc/37/89/66/563378966.db2.gz USJRSBYEUBALIV-UHFFFAOYSA-N 0 0 310.356 5.242 40 5 DKBBRN c1ccc2c(c1)ccnc2-c1nc2ccccc2c2ccccc21 ZINC000013207847 181837689 /nfs/dbraw/zinc/83/76/89/181837689.db2.gz WZBVQHVFHXVYGH-UHFFFAOYSA-N 0 0 306.368 5.603 40 5 DKBBRN c1ccc2c(c1)cccc2-c1nc2ccccc2c2ccccc21 ZINC000013208360 563379415 /nfs/dbraw/zinc/37/94/15/563379415.db2.gz QCRWZQPISCKABP-UHFFFAOYSA-N 0 0 305.380 6.208 40 5 DKBBRN Cc1c2[nH]c3ccccc3c2cc2c1ccnc2-c1ccccc1 ZINC000013282980 181841462 /nfs/dbraw/zinc/84/14/62/181841462.db2.gz ORUPXFHZHTYMFL-UHFFFAOYSA-N 0 0 308.384 5.845 40 5 in-vivo DKBBRN c1ccc(-c2c3ccccc3cc3ccc4ccccc4c32)nc1 ZINC000013284232 563380062 /nfs/dbraw/zinc/38/00/62/563380062.db2.gz DIEOMXMIVKMCJT-UHFFFAOYSA-N 0 0 305.380 6.208 40 5 DKBBRN c1ccc2c(c1)ccc1c2cc2ccccc2c1-c1ccncc1 ZINC000013284233 181841580 /nfs/dbraw/zinc/84/15/80/181841580.db2.gz TWSCVSZUWZKHIC-UHFFFAOYSA-N 0 0 305.380 6.208 40 5 DKBBRN Cc1cc(-c2cccc3ccccc32)nc2c1ccc1ccccc12 ZINC000013284357 181841448 /nfs/dbraw/zinc/84/14/48/181841448.db2.gz BVCDSIPRPTXSIP-UHFFFAOYSA-N 0 0 319.407 6.517 40 5 DKBBRN CN(c1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 ZINC000016188824 182036392 /nfs/dbraw/zinc/03/63/92/182036392.db2.gz OLMVDHDDYSSZLM-UHFFFAOYSA-N 0 0 310.378 5.091 40 5 DKBBRN O=c1cc(-c2ccccc2)c2cc3c(cc2[nH]1)oc1ccccc13 ZINC000016942060 182065044 /nfs/dbraw/zinc/06/50/44/182065044.db2.gz MNRYVFBZVSVBFB-UHFFFAOYSA-N 0 0 311.340 5.095 40 5 DKBBRN O=[N+]([O-])c1ccc(/C=C\C=C\c2ccc(Cl)cc2Cl)cc1 ZINC000016955629 182065946 /nfs/dbraw/zinc/06/59/46/182065946.db2.gz MEJQVOQXTSNJPP-HSFFGMMNSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1ccc(/C=C/C=C\c2ccc(Cl)cc2Cl)cc1 ZINC000016955631 182065640 /nfs/dbraw/zinc/06/56/40/182065640.db2.gz MEJQVOQXTSNJPP-TZFCGSKZSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1ccc(/C=C/C=C/c2ccc(Cl)cc2Cl)cc1 ZINC000016955633 182065706 /nfs/dbraw/zinc/06/57/06/182065706.db2.gz MEJQVOQXTSNJPP-ZPUQHVIOSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1cccc(/C=C\C=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000017025553 182068455 /nfs/dbraw/zinc/06/84/55/182068455.db2.gz PERZFRIHAJEHKJ-LOQMQEDUSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1cccc(/C=C\C=C\c2ccc(Cl)c(Cl)c2)c1 ZINC000017025555 182068269 /nfs/dbraw/zinc/06/82/69/182068269.db2.gz PERZFRIHAJEHKJ-AGRHYVPTSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1cccc(/C=C/C=C\c2ccc(Cl)c(Cl)c2)c1 ZINC000017025557 182068057 /nfs/dbraw/zinc/06/80/57/182068057.db2.gz PERZFRIHAJEHKJ-IKENXXAYSA-N 0 0 320.175 5.628 40 5 DKBBRN O=[N+]([O-])c1cccc(-c2cccc3oc(-c4ccccc4)cc32)c1 ZINC000022015780 182303920 /nfs/dbraw/zinc/30/39/20/182303920.db2.gz XONORTLPNMEOPB-UHFFFAOYSA-N 0 0 315.328 5.675 40 5 DKBBRN Cc1ccc(N(c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000039190901 183015206 /nfs/dbraw/zinc/01/52/06/183015206.db2.gz QQPWXACSUPBIDW-UHFFFAOYSA-N 0 0 318.376 5.681 40 5 DKBBRN Cc1cc(NC(=O)c2cccs2)c2ccc3ccccc3c2n1 ZINC000040384421 183059496 /nfs/dbraw/zinc/05/94/96/183059496.db2.gz ACHOOBLZFLIIJI-UHFFFAOYSA-N 0 0 318.401 5.010 40 5 DKBBRN CCC(CC)C(=O)Nc1cc(C)nc2c3ccccc3ccc12 ZINC000040384442 183059587 /nfs/dbraw/zinc/05/95/87/183059587.db2.gz NTTIVBUCOIJHNS-UHFFFAOYSA-N 0 0 306.409 5.071 40 5 DKBBRN CCCCCC(=O)Nc1cc(C)nc2c3ccccc3ccc12 ZINC000040384485 183059547 /nfs/dbraw/zinc/05/95/47/183059547.db2.gz BIJLHWGAXXOJIC-UHFFFAOYSA-N 0 0 306.409 5.215 40 5 DKBBRN c1c(-c2ccccc2)nnn1-c1ccc2cc3ccccc3cc2c1 ZINC000044137527 183396437 /nfs/dbraw/zinc/39/64/37/183396437.db2.gz NZQZBUBWLROKHR-UHFFFAOYSA-N 0 0 321.383 5.241 40 5 DKBBRN Clc1ccc(-c2cccc3ccc4cccnc4c32)cc1Cl ZINC000044138312 183396370 /nfs/dbraw/zinc/39/63/70/183396370.db2.gz GSIDSVOBVWEBON-UHFFFAOYSA-N 0 0 324.210 6.362 40 5 DKBBRN Cc1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000054965519 183955841 /nfs/dbraw/zinc/95/58/41/183955841.db2.gz LUNSHOIFFSFPAG-UHFFFAOYSA-N 0 0 304.349 5.373 40 5 DKBBRN c1ccc2c(c1)cccc2-c1ccc2cc3ccccc3cc2c1 ZINC000068562976 563494891 /nfs/dbraw/zinc/49/48/91/563494891.db2.gz HHGYUTVPDDPBPJ-UHFFFAOYSA-N 0 0 304.392 6.813 40 5 DKBBRN c1ccc2c(c1)ccc1c3ccc(c21)CCc1ccc(cc1)CC3 ZINC000068568375 190775816 /nfs/dbraw/zinc/77/58/16/190775816.db2.gz LHDBQVBMAZCBBR-UHFFFAOYSA-N 0 0 308.424 5.877 40 5 DKBBRN c1ccc2cc3c4cccc5ccc6cccc(c3cc2c1)c6c54 ZINC000070667144 190909986 /nfs/dbraw/zinc/90/99/86/190909986.db2.gz SRCZXQXKBVWAFC-UHFFFAOYSA-N 0 0 302.376 6.890 40 5 in-vitro DKBBRN O=[N+]([O-])c1cccc(C2CCCCC2)c1OCc1ccccc1 ZINC000072232685 563723213 /nfs/dbraw/zinc/72/32/13/563723213.db2.gz XCEIVETWZBMIBU-UHFFFAOYSA-N 0 0 311.381 5.222 40 5 DKBBRN c1cc2sc3c4sc5ccsc5c4sc3c2s1 ZINC000072232713 191079700 /nfs/dbraw/zinc/07/97/00/191079700.db2.gz ALYPESYVXOPFNK-UHFFFAOYSA-N 0 0 308.499 6.607 40 5 DKBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)c(Cl)c3)oc21 ZINC000073639473 191334913 /nfs/dbraw/zinc/33/49/13/191334913.db2.gz UDCGFFWWGSFKSD-UHFFFAOYSA-N 0 0 323.135 5.018 40 5 DKBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3Cl)oc21 ZINC000073639475 191335822 /nfs/dbraw/zinc/33/58/22/191335822.db2.gz MWYLKRIHNWDBDM-UHFFFAOYSA-N 0 0 323.135 5.018 40 5 DKBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)ccc3Cl)oc21 ZINC000073639478 191335646 /nfs/dbraw/zinc/33/56/46/191335646.db2.gz KGLLOJUEQXUALO-UHFFFAOYSA-N 0 0 323.135 5.018 40 5 DKBBRN O=[N+]([O-])c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1 ZINC000073640029 191334728 /nfs/dbraw/zinc/33/47/28/191334728.db2.gz OLYAQSMHQDYHHS-UHFFFAOYSA-N 0 0 324.723 5.210 40 5 DKBBRN CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)C)cc3)oc21 ZINC000073641663 191335509 /nfs/dbraw/zinc/33/55/09/191335509.db2.gz JEWNVDMJLIHCQX-UHFFFAOYSA-N 0 0 310.353 5.089 40 5 DKBBRN CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)(C)C)cc3)oc21 ZINC000073641666 191335614 /nfs/dbraw/zinc/33/56/14/191335614.db2.gz PWVOUOQLCIISSJ-UHFFFAOYSA-N 0 0 324.380 5.263 40 5 DKBBRN O=[N+]([O-])c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000073642146 191335144 /nfs/dbraw/zinc/33/51/44/191335144.db2.gz CBGDVGRJXHHOLT-UHFFFAOYSA-N 0 0 324.723 5.210 40 5 DKBBRN CCc1cc([N+](=O)[O-])cc2nc(-c3cccc4ccccc43)oc21 ZINC000073642671 191335780 /nfs/dbraw/zinc/33/57/80/191335780.db2.gz LJCIMINNEYYRIT-UHFFFAOYSA-N 0 0 318.332 5.119 40 5 DKBBRN CCc1cc([N+](=O)[O-])cc2nc(-c3ccc4ccccc4c3)oc21 ZINC000073642688 191335347 /nfs/dbraw/zinc/33/53/47/191335347.db2.gz AUGKWZCTVCHLJM-UHFFFAOYSA-N 0 0 318.332 5.119 40 5 DKBBRN Cc1ccc(C(=O)CCc2c3ccccc3cc3ccccc32)cc1 ZINC000077271715 563927553 /nfs/dbraw/zinc/92/75/53/563927553.db2.gz NFSSIRBKTMVUKV-UHFFFAOYSA-N 0 0 324.423 6.117 40 5 in-vitro DKBBRN c1ccc2c(c1)cccc2-c1c2ccccc2cc2ccccc21 ZINC000095931075 193449832 /nfs/dbraw/zinc/44/98/32/193449832.db2.gz YPNZWHZIYLWEDR-UHFFFAOYSA-N 0 0 304.392 6.813 40 5 DKBBRN CC(C)(C)c1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000104064113 193979676 /nfs/dbraw/zinc/97/96/76/193979676.db2.gz CNRQPOCDGPMSBA-UHFFFAOYSA-N 0 0 310.440 6.958 40 5 DKBBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2[N+](=O)[O-] ZINC000118926697 194941639 /nfs/dbraw/zinc/94/16/39/194941639.db2.gz NEHHFSVRZKWSKW-LOVVWNRFSA-N 0 0 305.462 5.065 40 5 DKBBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2[N+](=O)[O-] ZINC000118926702 563466201 /nfs/dbraw/zinc/46/62/01/563466201.db2.gz NEHHFSVRZKWSKW-SLMGBJJTSA-N 0 0 305.462 5.065 40 5 DKBBRN CCCCC1(CCCC)c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000139772867 563920549 /nfs/dbraw/zinc/92/05/49/563920549.db2.gz VCPWFFATCCGJFR-UHFFFAOYSA-N 0 0 323.436 6.242 40 5 DKBBRN O=[N+]([O-])c1cc2ccccc2cc1-c1ccccc1C(F)(F)F ZINC000169801707 563899179 /nfs/dbraw/zinc/89/91/79/563899179.db2.gz FTTGOYFKUDEYOZ-UHFFFAOYSA-N 0 0 317.266 5.434 40 5 DKBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)cc(Cl)c3)oc21 ZINC000216744401 201497979 /nfs/dbraw/zinc/49/79/79/201497979.db2.gz PAMDQXCIJSISKI-UHFFFAOYSA-N 0 0 323.135 5.018 40 5 DKBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3c(Cl)cccc3Cl)oc21 ZINC000216868343 563941626 /nfs/dbraw/zinc/94/16/26/563941626.db2.gz ILOFYGCAOVDOJX-UHFFFAOYSA-N 0 0 323.135 5.018 40 5 DKBBRN O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3ccccc3s2)o1 ZINC000409189806 257221199 /nfs/dbraw/zinc/22/11/99/257221199.db2.gz IVTLTBWEZHBZAB-UHFFFAOYSA-N 0 0 322.345 5.132 40 5 DKBBRN