smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCSCc1cc([O-])ccc1[N+](=O)[O-] ZINC000593187438 347869492 /nfs/dbraw/zinc/86/94/92/347869492.db2.gz LMIYMEAMAYMOFD-UHFFFAOYSA-N -1 0 227.285 2.944 20 5 BFBDRM CC(C)SCc1cc([O-])ccc1[N+](=O)[O-] ZINC000593189234 347869737 /nfs/dbraw/zinc/86/97/37/347869737.db2.gz YKGLPRCEISWJKQ-UHFFFAOYSA-N -1 0 227.285 2.942 20 5 BFBDRM O=[N+]([O-])c1ccc([O-])cc1CSCC1CC1 ZINC000413003840 191336421 /nfs/dbraw/zinc/33/64/21/191336421.db2.gz REHHJQZSEHCKMX-UHFFFAOYSA-N -1 0 239.296 2.944 20 5 BFBDRM CCCCNc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000013276936 388729698 /nfs/dbraw/zinc/72/96/98/388729698.db2.gz BURABBGUWYBUHE-UHFFFAOYSA-N -1 0 238.243 2.505 20 5 BFBDRM CCCC[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000763534825 585449921 /nfs/dbraw/zinc/44/99/21/585449921.db2.gz GHWDGHZZMUPYDG-MRVPVSSYSA-N -1 0 240.259 2.658 20 5 BFBDRM CC[C@H](OC(=O)c1ccc([N+](=O)[O-])[n-]1)C(C)C ZINC000845848934 588247297 /nfs/dbraw/zinc/24/72/97/588247297.db2.gz HODHNLGBYUGWLG-VIFPVBQESA-N -1 0 240.259 2.514 20 5 BFBDRM CC[C@H](Sc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000162967946 959221455 /nfs/dbraw/zinc/22/14/55/959221455.db2.gz CEGPYYKLVBQERB-VIFPVBQESA-N -1 0 241.268 2.550 20 5 BFBDRM O=C([O-])CCCSc1cccc([N+](=O)[O-])c1 ZINC000060129321 957570350 /nfs/dbraw/zinc/57/03/50/957570350.db2.gz HMWQFMPEUFTNOV-UHFFFAOYSA-N -1 0 241.268 2.552 20 5 BFBDRM Cc1cc(O[C@@H](C)C2=CC=C[CH]2)ncc1[N+](=O)[O-] ZINC001225664196 962580599 /nfs/dbraw/zinc/58/05/99/962580599.db2.gz XVIVMGMGEHCOJP-JTQLQIEISA-N -1 0 245.258 2.766 20 5 BFBDRM O=[N+]([O-])c1cc(NC2=CC=C[CH]2)[nH]c2nccc1-2 ZINC001160167832 964261527 /nfs/dbraw/zinc/26/15/27/964261527.db2.gz NIEYGHYYPZFUKC-UHFFFAOYSA-N -1 0 241.230 2.541 20 5 BFBDRM CC(C)c1nnc([N-]c2ccccc2[N+](=O)[O-])o1 ZINC001206140264 968081764 /nfs/dbraw/zinc/08/17/64/968081764.db2.gz NQSLKPCPFRFFSX-UHFFFAOYSA-N -1 0 248.242 2.845 20 5 BFBDRM O=[N+]([O-])c1cc(Nc2nccs2)ccc1[O-] ZINC001210393087 969881452 /nfs/dbraw/zinc/88/14/52/969881452.db2.gz VWWLVDVWMULQHW-UHFFFAOYSA-N -1 0 237.240 2.501 20 5 BFBDRM O=[N+]([O-])c1ccc(F)c([N-]c2ncco2)c1F ZINC001215285381 970695036 /nfs/dbraw/zinc/69/50/36/970695036.db2.gz KOWATGNVTADYNE-UHFFFAOYSA-N -1 0 241.153 2.605 20 5 BFBDRM C[C@H]1CCC[C@H]1Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225488229 974525954 /nfs/dbraw/zinc/52/59/54/974525954.db2.gz DFGWEGSCQJYLLE-GZMMTYOYSA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@@H]1CC[C@H](Oc2cccc([O-])c2[N+](=O)[O-])C1 ZINC001225620539 974602259 /nfs/dbraw/zinc/60/22/59/974602259.db2.gz RTCKLOWFMLWMGJ-BDAKNGLRSA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@@H](Oc1c(O)cccc1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001226332785 974862787 /nfs/dbraw/zinc/86/27/87/974862787.db2.gz FBRMLTIEEALLGX-SECBINFHSA-N -1 0 246.242 2.768 20 5 BFBDRM O=[N+]([O-])c1ccc(O)c(O[C@@H]2C[C@@H]3CC[C@H]2C3)c1 ZINC001229400271 976860498 /nfs/dbraw/zinc/86/04/98/976860498.db2.gz TYSRMXXAWYUPFC-VDDIYKPWSA-N -1 0 249.266 2.868 20 5 BFBDRM O=[N+]([O-])c1ccc([N-]c2ncco2)c(Cl)c1 ZINC001248594271 989121597 /nfs/dbraw/zinc/12/15/97/989121597.db2.gz ATRYKWZZEPXPGS-UHFFFAOYSA-N -1 0 239.618 2.980 20 5 BFBDRM CC[C@@H](C)Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000013276724 371030626 /nfs/dbraw/zinc/03/06/26/371030626.db2.gz WNNKWMYBSAEFPC-SSDOTTSWSA-N -1 0 238.243 2.503 20 5 BFBDRM CCCCNc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000211865351 386415413 /nfs/dbraw/zinc/41/54/13/386415413.db2.gz FDCMMXMRSRLISG-UHFFFAOYSA-N -1 0 238.243 2.505 20 5 BFBDRM CC[C@@H](C)CON=c1[n-]cc([N+](=O)[O-])cc1C ZINC000291774182 411314873 /nfs/dbraw/zinc/31/48/73/411314873.db2.gz HQQBFNODIYOKGH-MRVPVSSYSA-N -1 0 239.275 2.688 20 5 BFBDRM Cc1cc(C)c([N+](=O)[O-])c(=NOCC(C)C)[n-]1 ZINC000788076592 584995681 /nfs/dbraw/zinc/99/56/81/584995681.db2.gz PAJPVFPQILSOLL-UHFFFAOYSA-N -1 0 239.275 2.606 20 5 BFBDRM Nc1cccc(Nc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC001159465663 971873643 /nfs/dbraw/zinc/87/36/43/971873643.db2.gz YYXQWPNBJLGVDQ-UHFFFAOYSA-N -1 0 245.238 2.626 20 5 BFBDRM CC(C)c1cc([N-]c2ccc([N+](=O)[O-])nc2)on1 ZINC001203560922 966691301 /nfs/dbraw/zinc/69/13/01/966691301.db2.gz RARIFTVZTHVFCZ-UHFFFAOYSA-N -1 0 248.242 2.845 20 5 BFBDRM CCc1cc(Nc2ccc([O-])c([N+](=O)[O-])c2)on1 ZINC001210394037 969884781 /nfs/dbraw/zinc/88/47/81/969884781.db2.gz MEXGPWMJGQGDCI-UHFFFAOYSA-N -1 0 249.226 2.594 20 5 BFBDRM Cc1coc([N-]c2ccc(C)cc2[N+](=O)[O-])n1 ZINC001214164795 970445030 /nfs/dbraw/zinc/44/50/30/970445030.db2.gz DASSTOJAAPEVPY-UHFFFAOYSA-N -1 0 233.227 2.943 20 5 BFBDRM O=[N+]([O-])c1c([O-])cccc1O[C@@H]1C=CCCC1 ZINC001225619593 974599653 /nfs/dbraw/zinc/59/96/53/974599653.db2.gz DLXDRMWFVDVTOJ-SECBINFHSA-N -1 0 235.239 2.788 20 5 BFBDRM CC(C)[C@H](C)Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225619962 974599737 /nfs/dbraw/zinc/59/97/37/974599737.db2.gz LKRPCXNWGWLFAE-QMMMGPOBSA-N -1 0 225.244 2.724 20 5 BFBDRM Cc1ccc([N+](=O)[O-])c(O[C@@H](C)C2=CC=C[CH]2)n1 ZINC001227062849 975248849 /nfs/dbraw/zinc/24/88/49/975248849.db2.gz VVWUFVYAVRJXEX-JTQLQIEISA-N -1 0 245.258 2.766 20 5 BFBDRM Cc1cc(SCCC(=O)[O-])c([N+](=O)[O-])s1 ZINC001594330329 977621148 /nfs/dbraw/zinc/62/11/48/977621148.db2.gz DOWMLJUPXOIMIZ-UHFFFAOYSA-N -1 0 247.297 2.532 20 5 BFBDRM Cc1ccnc([N+](=O)[O-])c1O[C@@H](C)C1=CC=C[CH]1 ZINC001233558012 978625644 /nfs/dbraw/zinc/62/56/44/978625644.db2.gz YAXIGXRYDKUZTQ-JTQLQIEISA-N -1 0 245.258 2.766 20 5 BFBDRM C[C@@H](CC(=O)[O-])Sc1sccc1[N+](=O)[O-] ZINC001604115126 979578556 /nfs/dbraw/zinc/57/85/56/979578556.db2.gz PHNCATNWRMBDRG-YFKPBYRVSA-N -1 0 247.297 2.612 20 5 BFBDRM CC[C@H](C)CSc1cc[nH]c(=O)c1[N+](=O)[O-] ZINC000596155517 348454298 /nfs/dbraw/zinc/45/42/98/348454298.db2.gz BSIGZCKQVFPLIT-ZETCQYMHSA-N -1 0 242.300 2.834 20 5 BFBDRM CC[C@H](C)Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000013276725 171349484 /nfs/dbraw/zinc/34/94/84/171349484.db2.gz WNNKWMYBSAEFPC-ZETCQYMHSA-N -1 0 238.243 2.503 20 5 BFBDRM CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])[n-]1)C(C)C ZINC000845848933 588247270 /nfs/dbraw/zinc/24/72/70/588247270.db2.gz HODHNLGBYUGWLG-SECBINFHSA-N -1 0 240.259 2.514 20 5 BFBDRM CC(C)CCCOC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000918494836 642210287 /nfs/dbraw/zinc/21/02/87/642210287.db2.gz JMFPJJIXNHCOKH-UHFFFAOYSA-N -1 0 240.259 2.516 20 5 BFBDRM O=[N+]([O-])c1cc(Nc2ccccc2O)ccc1[O-] ZINC001210399726 969883426 /nfs/dbraw/zinc/88/34/26/969883426.db2.gz ZFFFXBZATGQKLL-UHFFFAOYSA-N -1 0 246.222 2.750 20 5 BFBDRM Cc1cc([N-]c2ccc(C)cc2[N+](=O)[O-])on1 ZINC001214165542 970443700 /nfs/dbraw/zinc/44/37/00/970443700.db2.gz WYKUNIPLKIZLTQ-UHFFFAOYSA-N -1 0 233.227 2.943 20 5 BFBDRM C[C@@H]1CC[C@H](Oc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001225491052 974527374 /nfs/dbraw/zinc/52/73/74/974527374.db2.gz LUAYXZJGJMTTIJ-SCZZXKLOSA-N -1 0 237.255 2.868 20 5 BFBDRM O=[N+]([O-])c1ccc([O-])cc1OC1CCCC1 ZINC001225490428 974529413 /nfs/dbraw/zinc/52/94/13/974529413.db2.gz IEECZCWRVNBVOG-UHFFFAOYSA-N -1 0 223.228 2.622 20 5 BFBDRM Cc1ccnc([N+](=O)[O-])c1O[C@H](C)C1=CC=C[CH]1 ZINC001233558020 978625714 /nfs/dbraw/zinc/62/57/14/978625714.db2.gz YAXIGXRYDKUZTQ-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM CC[C@H](Sc1ccc([N+](=O)[O-])s1)C(=O)[O-] ZINC000592964000 347835855 /nfs/dbraw/zinc/83/58/55/347835855.db2.gz KVZGEZRSMLBTSI-YFKPBYRVSA-N -1 0 247.297 2.612 20 5 BFBDRM CC[C@H](C)CON=c1ccc([N+](=O)[O-])c(C)[n-]1 ZINC000292007323 171290409 /nfs/dbraw/zinc/29/04/09/171290409.db2.gz ZCFOWRBSHHARIC-QMMMGPOBSA-N -1 0 239.275 2.688 20 5 BFBDRM CCC[C@H](C)COC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000791899004 585991070 /nfs/dbraw/zinc/99/10/70/585991070.db2.gz WRPPNBOKOJCEGL-QMMMGPOBSA-N -1 0 240.259 2.516 20 5 BFBDRM Cc1coc([N-]c2ccccc2[N+](=O)[O-])n1 ZINC001206140019 968081368 /nfs/dbraw/zinc/08/13/68/968081368.db2.gz FDIAQGUEMMBANX-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM O=[N+]([O-])c1cc(Nc2ccc(O)cc2)ccc1[O-] ZINC001210395211 969884359 /nfs/dbraw/zinc/88/43/59/969884359.db2.gz RTEXEUZRDDMAJS-UHFFFAOYSA-N -1 0 246.222 2.750 20 5 BFBDRM CC(C)[C@@H](C)Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225489713 974527974 /nfs/dbraw/zinc/52/79/74/974527974.db2.gz ATOYXGGXKVYZRR-MRVPVSSYSA-N -1 0 225.244 2.724 20 5 BFBDRM O=[N+]([O-])c1c([O-])cccc1O[C@H]1C=CCCC1 ZINC001225619594 974599221 /nfs/dbraw/zinc/59/92/21/974599221.db2.gz DLXDRMWFVDVTOJ-VIFPVBQESA-N -1 0 235.239 2.788 20 5 BFBDRM C[C@@H](Oc1cccc([O-])c1[N+](=O)[O-])C1CCC1 ZINC001225622993 974602043 /nfs/dbraw/zinc/60/20/43/974602043.db2.gz LNSLWTNHGZYFMO-MRVPVSSYSA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@H](Oc1cccc([O-])c1[N+](=O)[O-])C1CCC1 ZINC001225622994 974602596 /nfs/dbraw/zinc/60/25/96/974602596.db2.gz LNSLWTNHGZYFMO-QMMMGPOBSA-N -1 0 237.255 2.868 20 5 BFBDRM Cc1cc(S[C@H](C)C(=O)[O-])c([N+](=O)[O-])s1 ZINC001594330294 977620787 /nfs/dbraw/zinc/62/07/87/977620787.db2.gz BCHXPDCWVLAXQM-RXMQYKEDSA-N -1 0 247.297 2.530 20 5 BFBDRM O=C([O-])c1cc(Nc2ccoc2)cc([N+](=O)[O-])c1 ZINC001176673442 978148481 /nfs/dbraw/zinc/14/84/81/978148481.db2.gz YUDXXQPDIKAUJX-UHFFFAOYSA-N -1 0 248.194 2.630 20 5 BFBDRM Cc1nccc([N+](=O)[O-])c1O[C@@H](C)C1=CC=C[CH]1 ZINC001234901693 978928224 /nfs/dbraw/zinc/92/82/24/978928224.db2.gz QGFZJTUUIJUYDQ-JTQLQIEISA-N -1 0 245.258 2.766 20 5 BFBDRM CC[C@H](C)CON=c1[n-]cc([N+](=O)[O-])cc1C ZINC000291774185 171291354 /nfs/dbraw/zinc/29/13/54/171291354.db2.gz HQQBFNODIYOKGH-QMMMGPOBSA-N -1 0 239.275 2.688 20 5 BFBDRM CCC(CC)COC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000798893600 586152953 /nfs/dbraw/zinc/15/29/53/586152953.db2.gz NNQZUFNRIGKLDA-UHFFFAOYSA-N -1 0 240.259 2.516 20 5 BFBDRM CC(C)C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000920131118 642441054 /nfs/dbraw/zinc/44/10/54/642441054.db2.gz OCGCSLGEXXFWCO-QMMMGPOBSA-N -1 0 240.259 2.514 20 5 BFBDRM Cc1cnc([N-]c2ccccc2[N+](=O)[O-])o1 ZINC001206140102 968084566 /nfs/dbraw/zinc/08/45/66/968084566.db2.gz JVPBNXNKQXTWJP-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM CC[C@H](C)Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000163922962 968431574 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ZINC001210395245 969883504 /nfs/dbraw/zinc/88/35/04/969883504.db2.gz SDJCEBSGRMSPAK-UHFFFAOYSA-N -1 0 246.222 2.750 20 5 BFBDRM Cc1cnc([N-]c2ccc(F)cc2[N+](=O)[O-])o1 ZINC001210948829 970084212 /nfs/dbraw/zinc/08/42/12/970084212.db2.gz FDGLGKZSLACWRQ-UHFFFAOYSA-N -1 0 237.190 2.774 20 5 BFBDRM O=[N+]([O-])c1ccc([O-])cc1O[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC001225490295 974528855 /nfs/dbraw/zinc/52/88/55/974528855.db2.gz GQPBPIGBDFRTMB-YGOYTEALSA-N -1 0 247.250 2.644 20 5 BFBDRM C[C@H]1CC[C@@H](Oc2cccc([O-])c2[N+](=O)[O-])C1 ZINC001225620542 974600649 /nfs/dbraw/zinc/60/06/49/974600649.db2.gz RTCKLOWFMLWMGJ-DTWKUNHWSA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@H]1CC[C@H](Oc2cccc([O-])c2[N+](=O)[O-])C1 ZINC001225620543 974602489 /nfs/dbraw/zinc/60/24/89/974602489.db2.gz RTCKLOWFMLWMGJ-IUCAKERBSA-N -1 0 237.255 2.868 20 5 BFBDRM CC(C)c1nnc([N-]c2ccc([N+](=O)[O-])cc2)o1 ZINC001174475565 976793935 /nfs/dbraw/zinc/79/39/35/976793935.db2.gz JLPWLVTZHYUGFW-UHFFFAOYSA-N -1 0 248.242 2.845 20 5 BFBDRM O=C([O-])c1cc(Nc2ccco2)cc([N+](=O)[O-])c1 ZINC001176671920 978148598 /nfs/dbraw/zinc/14/85/98/978148598.db2.gz FDESKHCUMUOYNA-UHFFFAOYSA-N -1 0 248.194 2.630 20 5 BFBDRM O=[N+]([O-])c1ccc([O-])cc1CSCCCF ZINC000593191337 347866643 /nfs/dbraw/zinc/86/66/43/347866643.db2.gz YOBHRGWCTMKYHJ-UHFFFAOYSA-N -1 0 245.275 2.893 20 5 BFBDRM CCCC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000763534826 585449937 /nfs/dbraw/zinc/44/99/37/585449937.db2.gz GHWDGHZZMUPYDG-QMMMGPOBSA-N -1 0 240.259 2.658 20 5 BFBDRM Cc1noc(Nc2ccc([O-])c([N+](=O)[O-])c2)c1C ZINC001210392860 957737965 /nfs/dbraw/zinc/73/79/65/957737965.db2.gz OHLQXOJPLUSSCI-UHFFFAOYSA-N -1 0 249.226 2.649 20 5 BFBDRM CC(C)c1nnc([N-]c2cccc([N+](=O)[O-])c2)o1 ZINC001204407789 966994085 /nfs/dbraw/zinc/99/40/85/966994085.db2.gz RCQHRJLDAVNNRG-UHFFFAOYSA-N -1 0 248.242 2.845 20 5 BFBDRM C[C@H]1CC[C@@H](Oc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001225491054 974528867 /nfs/dbraw/zinc/52/88/67/974528867.db2.gz LUAYXZJGJMTTIJ-WCBMZHEXSA-N -1 0 237.255 2.868 20 5 BFBDRM Cc1cnc(O[C@@H](C)C2=CC=C[CH]2)c([N+](=O)[O-])c1 ZINC001227237352 975321375 /nfs/dbraw/zinc/32/13/75/975321375.db2.gz UBDSDBCHXHDZTG-JTQLQIEISA-N -1 0 245.258 2.766 20 5 BFBDRM CCCSc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019869591 169341301 /nfs/dbraw/zinc/34/13/01/169341301.db2.gz LPCHMVSSQVKJPS-UHFFFAOYSA-N -1 0 241.268 2.795 20 5 BFBDRM O=C([O-])CCCSc1ccc([N+](=O)[O-])cc1 ZINC000011962736 388712369 /nfs/dbraw/zinc/71/23/69/388712369.db2.gz DVCCWTSENWIEFL-UHFFFAOYSA-N -1 0 241.268 2.552 20 5 BFBDRM Cc1cc([N-]c2ccc(F)cc2[N+](=O)[O-])on1 ZINC001210950235 957956629 /nfs/dbraw/zinc/95/66/29/957956629.db2.gz VJEGZCDNBIKKKU-UHFFFAOYSA-N -1 0 237.190 2.774 20 5 BFBDRM Cc1coc([N-]c2ccc(F)cc2[N+](=O)[O-])n1 ZINC001210950487 957959100 /nfs/dbraw/zinc/95/91/00/957959100.db2.gz WVCLPQKQJLRGOB-UHFFFAOYSA-N -1 0 237.190 2.774 20 5 BFBDRM Cc1cc(O[C@H](C)C2=CC=C[CH]2)ncc1[N+](=O)[O-] ZINC001225664197 962578681 /nfs/dbraw/zinc/57/86/81/962578681.db2.gz XVIVMGMGEHCOJP-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM Cc1cnc([N-]c2ccc(C)cc2[N+](=O)[O-])o1 ZINC001214165203 970444800 /nfs/dbraw/zinc/44/48/00/970444800.db2.gz OAJIMUZQVFUJMM-UHFFFAOYSA-N -1 0 233.227 2.943 20 5 BFBDRM C[C@H](OCc1ccc([N+](=O)[O-])nc1)C1=CC=C[CH]1 ZINC001224113893 973457917 /nfs/dbraw/zinc/45/79/17/973457917.db2.gz LFGZLXWDYUGMMY-JTQLQIEISA-N -1 0 245.258 2.595 20 5 BFBDRM CCC(CC)Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225489791 974529048 /nfs/dbraw/zinc/52/90/48/974529048.db2.gz BMZNOPBFKJKQDS-UHFFFAOYSA-N -1 0 225.244 2.868 20 5 BFBDRM CC(C)[C@@H](C)Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225619961 974598960 /nfs/dbraw/zinc/59/89/60/974598960.db2.gz LKRPCXNWGWLFAE-MRVPVSSYSA-N -1 0 225.244 2.724 20 5 BFBDRM C[C@@H](Oc1ncc(F)cc1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001226751813 975056876 /nfs/dbraw/zinc/05/68/76/975056876.db2.gz SWDIVTAZTSSLQL-MRVPVSSYSA-N -1 0 249.221 2.597 20 5 BFBDRM CCC[C@H](C)Oc1[n-]c(C)cc(=O)c1[N+](=O)[O-] ZINC001231259185 977550941 /nfs/dbraw/zinc/55/09/41/977550941.db2.gz 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974600790 /nfs/dbraw/zinc/60/07/90/974600790.db2.gz CTPYQWPGWMBVEH-VDDIYKPWSA-N -1 0 249.266 2.868 20 5 BFBDRM C[C@H]1CCC[C@H]1Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225623816 974601958 /nfs/dbraw/zinc/60/19/58/974601958.db2.gz TWUNWNAXELUNSH-WCBMZHEXSA-N -1 0 237.255 2.868 20 5 BFBDRM O=C([O-])CCCSc1sccc1[N+](=O)[O-] ZINC001602000516 978881206 /nfs/dbraw/zinc/88/12/06/978881206.db2.gz SNGWUYGVGPBRNH-UHFFFAOYSA-N -1 0 247.297 2.613 20 5 BFBDRM Cc1nccc([N+](=O)[O-])c1O[C@H](C)C1=CC=C[CH]1 ZINC001234901698 978926913 /nfs/dbraw/zinc/92/69/13/978926913.db2.gz QGFZJTUUIJUYDQ-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM C[C@H](CC(=O)[O-])Sc1sccc1[N+](=O)[O-] ZINC001604115116 979580718 /nfs/dbraw/zinc/58/07/18/979580718.db2.gz PHNCATNWRMBDRG-RXMQYKEDSA-N -1 0 247.297 2.612 20 5 BFBDRM O=C([O-])CCCSc1ccsc1[N+](=O)[O-] ZINC000003030586 182441960 /nfs/dbraw/zinc/44/19/60/182441960.db2.gz RLWRLGUTPHMOGM-UHFFFAOYSA-N -1 0 247.297 2.613 20 5 BFBDRM CC[C@@H](C)Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000163922868 968431260 /nfs/dbraw/zinc/43/12/60/968431260.db2.gz BNFZKRJCXFPJLK-SSDOTTSWSA-N -1 0 238.243 2.503 20 5 BFBDRM CCC[C@@H](C)Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225490319 974527047 /nfs/dbraw/zinc/52/70/47/974527047.db2.gz HMIPBJHQXMOEQZ-MRVPVSSYSA-N -1 0 225.244 2.868 20 5 BFBDRM O=[N+]([O-])c1c([O-])cccc1O[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC001225619581 974597365 /nfs/dbraw/zinc/59/73/65/974597365.db2.gz CTPYQWPGWMBVEH-YGOYTEALSA-N -1 0 249.266 2.868 20 5 BFBDRM CCC[C@@H](C)Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225620552 974601213 /nfs/dbraw/zinc/60/12/13/974601213.db2.gz RVPGFCCTCHWTGI-MRVPVSSYSA-N -1 0 225.244 2.868 20 5 BFBDRM CCC[C@@H](C)Oc1[n-]c(C)cc(=O)c1[N+](=O)[O-] ZINC001231259184 977546780 /nfs/dbraw/zinc/54/67/80/977546780.db2.gz GRVJHBMIMORMAF-MRVPVSSYSA-N -1 0 240.259 2.571 20 5 BFBDRM CC[C@H](Sc1sccc1[N+](=O)[O-])C(=O)[O-] ZINC000592963944 347835878 /nfs/dbraw/zinc/83/58/78/347835878.db2.gz GLEXLZCLQXODPY-LURJTMIESA-N -1 0 247.297 2.612 20 5 BFBDRM CC(C)CON=c1[n-]cc([N+](=O)[O-])cc1Cl ZINC000271061458 388370988 /nfs/dbraw/zinc/37/09/88/388370988.db2.gz SPVDAYCCWFINDF-UHFFFAOYSA-N -1 0 245.666 2.643 20 5 BFBDRM CC[C@H](C)CON=c1[n-]c(C)ccc1[N+](=O)[O-] ZINC000291658688 171290312 /nfs/dbraw/zinc/29/03/12/171290312.db2.gz CPEYERSDCVFWOA-QMMMGPOBSA-N -1 0 239.275 2.688 20 5 BFBDRM CCSCc1cc([O-])ccc1[N+](=O)[O-] ZINC000593186963 491074130 /nfs/dbraw/zinc/07/41/30/491074130.db2.gz BLXSHYJJFNYTFJ-UHFFFAOYSA-N -1 0 213.258 2.554 20 5 BFBDRM Cc1conc1[N-]c1ccc(F)cc1[N+](=O)[O-] ZINC001210950692 957956499 /nfs/dbraw/zinc/95/64/99/957956499.db2.gz ZXCCJJYVUUTOFP-UHFFFAOYSA-N -1 0 237.190 2.774 20 5 BFBDRM COc1cc(Nc2ccc(C)cc2[N+](=O)[O-])no1 ZINC001214167658 964109601 /nfs/dbraw/zinc/10/96/01/964109601.db2.gz RWLQIMDRVMPBFA-UHFFFAOYSA-N -1 0 249.226 2.643 20 5 BFBDRM Cc1cc([N-]c2ccccc2[N+](=O)[O-])on1 ZINC001206140099 968080965 /nfs/dbraw/zinc/08/09/65/968080965.db2.gz JQVXRWVVMBBYCN-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM C[C@H]1CCC[C@@H]1Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225488230 974525883 /nfs/dbraw/zinc/52/58/83/974525883.db2.gz DFGWEGSCQJYLLE-KWQFWETISA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@H]1CC[C@H](Oc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001225491056 974528027 /nfs/dbraw/zinc/52/80/27/974528027.db2.gz LUAYXZJGJMTTIJ-WPRPVWTQSA-N -1 0 237.255 2.868 20 5 BFBDRM C[C@H]1CCC[C@@H]1Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225623818 974600328 /nfs/dbraw/zinc/60/03/28/974600328.db2.gz TWUNWNAXELUNSH-WPRPVWTQSA-N -1 0 237.255 2.868 20 5 BFBDRM CCC[C@H](C)Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225620553 974603299 /nfs/dbraw/zinc/60/32/99/974603299.db2.gz RVPGFCCTCHWTGI-QMMMGPOBSA-N -1 0 225.244 2.868 20 5 BFBDRM Cc1cnc(O[C@H](C)C2=CC=C[CH]2)c([N+](=O)[O-])c1 ZINC001227237354 975320617 /nfs/dbraw/zinc/32/06/17/975320617.db2.gz UBDSDBCHXHDZTG-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM O=[N+]([O-])c1ccc([N-]c2nonc2C2CC2)cc1 ZINC001174477218 976798194 /nfs/dbraw/zinc/79/81/94/976798194.db2.gz GQDXMLQUOPFODS-UHFFFAOYSA-N -1 0 246.226 2.599 20 5 BFBDRM O=C([O-])c1ccc(Nc2ccoc2)cc1[N+](=O)[O-] ZINC001174503982 976835956 /nfs/dbraw/zinc/83/59/56/976835956.db2.gz RSJHYODSGBVGTD-UHFFFAOYSA-N -1 0 248.194 2.630 20 5 BFBDRM CCC(CC)Oc1[n-]c(C)cc(=O)c1[N+](=O)[O-] ZINC001231260752 977550456 /nfs/dbraw/zinc/55/04/56/977550456.db2.gz WMDLOMTVRJSQOB-UHFFFAOYSA-N -1 0 240.259 2.571 20 5 BFBDRM CC[C@@H](C)CON=c1ccc([N+](=O)[O-])c(C)[n-]1 ZINC000292007321 386548757 /nfs/dbraw/zinc/54/87/57/386548757.db2.gz ZCFOWRBSHHARIC-MRVPVSSYSA-N -1 0 239.275 2.688 20 5 BFBDRM CC[C@H](C)CON=c1[n-]cc([N+](=O)[O-])cc1F ZINC000840304178 586608928 /nfs/dbraw/zinc/60/89/28/586608928.db2.gz HARLUNNIISSZNI-ZETCQYMHSA-N -1 0 243.238 2.519 20 5 BFBDRM C[C@@H](OCc1ccc([N+](=O)[O-])nc1)C1=CC=C[CH]1 ZINC001224113898 973454794 /nfs/dbraw/zinc/45/47/94/973454794.db2.gz LFGZLXWDYUGMMY-SNVBAGLBSA-N -1 0 245.258 2.595 20 5 BFBDRM Cc1noc([N-]c2ccccc2[N+](=O)[O-])c1C ZINC001206140470 974120753 /nfs/dbraw/zinc/12/07/53/974120753.db2.gz 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/nfs/dbraw/zinc/99/08/99/585990899.db2.gz WRPPNBOKOJCEGL-MRVPVSSYSA-N -1 0 240.259 2.516 20 5 BFBDRM CC[C@@H](C)CON=c1[n-]cc(F)cc1[N+](=O)[O-] ZINC000865827184 589463686 /nfs/dbraw/zinc/46/36/86/589463686.db2.gz WAHUBAXCJPOVPM-SSDOTTSWSA-N -1 0 243.238 2.519 20 5 BFBDRM C[C@H](Oc1ncc(F)cc1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001226751814 963331784 /nfs/dbraw/zinc/33/17/84/963331784.db2.gz SWDIVTAZTSSLQL-QMMMGPOBSA-N -1 0 249.221 2.597 20 5 BFBDRM Cc1conc1[N-]c1ccccc1[N+](=O)[O-] ZINC001206140290 968080858 /nfs/dbraw/zinc/08/08/58/968080858.db2.gz PCHOQLCPMJYEES-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM Cc1ccc([N-]c2ncco2)c([N+](=O)[O-])c1 ZINC001214165239 970443315 /nfs/dbraw/zinc/44/33/15/970443315.db2.gz ORHVQYIHWJTZFX-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM CCC[C@H](C)Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225490322 974527702 /nfs/dbraw/zinc/52/77/02/974527702.db2.gz HMIPBJHQXMOEQZ-QMMMGPOBSA-N -1 0 225.244 2.868 20 5 BFBDRM O=[N+]([O-])c1c([O-])cccc1O[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC001225620137 974599318 /nfs/dbraw/zinc/59/93/18/974599318.db2.gz NITZLMKGAQYJRQ-SBMIAAHKSA-N -1 0 247.250 2.644 20 5 BFBDRM Cc1cc([N+](=O)[O-])cnc1O[C@H](C)C1=CC=C[CH]1 ZINC001226762460 975063684 /nfs/dbraw/zinc/06/36/84/975063684.db2.gz VMNXKKBWWIEPMN-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM CC[C@@H](Sc1sccc1[N+](=O)[O-])C(=O)[O-] ZINC000592963955 347835634 /nfs/dbraw/zinc/83/56/34/347835634.db2.gz GLEXLZCLQXODPY-ZCFIWIBFSA-N -1 0 247.297 2.612 20 5 BFBDRM C[C@H](Oc1c(O)cccc1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001226332786 963158399 /nfs/dbraw/zinc/15/83/99/963158399.db2.gz FBRMLTIEEALLGX-VIFPVBQESA-N -1 0 246.242 2.768 20 5 BFBDRM C[C@H](Oc1cc([O-])ccc1[N+](=O)[O-])C1CCC1 ZINC001225488223 974525946 /nfs/dbraw/zinc/52/59/46/974525946.db2.gz CVMFNWJVCXXRRC-QMMMGPOBSA-N -1 0 237.255 2.868 20 5 BFBDRM O=[N+]([O-])c1ccc([N-]c2ccno2)c(Cl)c1 ZINC001248594387 989120174 /nfs/dbraw/zinc/12/01/74/989120174.db2.gz FDMLLOUURXSZDX-UHFFFAOYSA-N -1 0 239.618 2.980 20 5 BFBDRM CC(C)CON=c1[n-]cc(Cl)cc1[N+](=O)[O-] ZINC000276157324 388737887 /nfs/dbraw/zinc/73/78/87/388737887.db2.gz AKHPTWKTTHWICA-UHFFFAOYSA-N -1 0 245.666 2.643 20 5 BFBDRM CCCCCCOC(=O)c1ccc([N+](=O)[O-])[n-]1 ZINC000918493387 642206648 /nfs/dbraw/zinc/20/66/48/642206648.db2.gz RJEHIXHYMQROHV-UHFFFAOYSA-N -1 0 240.259 2.660 20 5 BFBDRM CCC[C@H](C)Oc1cc(O)cc([O-])c1[N+](=O)[O-] ZINC001228971605 976602844 /nfs/dbraw/zinc/60/28/44/976602844.db2.gz QVBXUJYTOXAEAO-ZETCQYMHSA-N -1 0 241.243 2.573 20 5 BFBDRM CCC=CNc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC001170767618 971766585 /nfs/dbraw/zinc/76/65/85/971766585.db2.gz TZVOXKUUVHXNGY-ZZXKWVIFSA-N -1 0 236.227 2.629 20 5 BFBDRM O=[N+]([O-])c1c([O-])cccc1OC1CCCC1 ZINC001225620802 974601815 /nfs/dbraw/zinc/60/18/15/974601815.db2.gz VUKQINVBWAADIP-UHFFFAOYSA-N -1 0 223.228 2.622 20 5 BFBDRM C[C@@H]1CC[C@@H](Oc2cccc([O-])c2[N+](=O)[O-])C1 ZINC001225620544 974602208 /nfs/dbraw/zinc/60/22/08/974602208.db2.gz RTCKLOWFMLWMGJ-RKDXNWHRSA-N -1 0 237.255 2.868 20 5 BFBDRM Cc1ccc([N+](=O)[O-])c(O[C@H](C)C2=CC=C[CH]2)n1 ZINC001227062850 975248730 /nfs/dbraw/zinc/24/87/30/975248730.db2.gz VVWUFVYAVRJXEX-SNVBAGLBSA-N -1 0 245.258 2.766 20 5 BFBDRM O=C([O-])c1ccc(Nc2ccco2)cc1[N+](=O)[O-] ZINC001174504232 976834777 /nfs/dbraw/zinc/83/47/77/976834777.db2.gz ZEVARTOWMSLXGM-UHFFFAOYSA-N -1 0 248.194 2.630 20 5 BFBDRM CC[C@@H](Sc1ccc([N+](=O)[O-])s1)C(=O)[O-] ZINC000592963999 347835822 /nfs/dbraw/zinc/83/58/22/347835822.db2.gz KVZGEZRSMLBTSI-RXMQYKEDSA-N -1 0 247.297 2.612 20 5 BFBDRM CC[C@@H](C)CON=c1[n-]c(C)ccc1[N+](=O)[O-] ZINC000291658686 170712529 /nfs/dbraw/zinc/71/25/29/170712529.db2.gz CPEYERSDCVFWOA-MRVPVSSYSA-N -1 0 239.275 2.688 20 5 BFBDRM CC[C@@H](C)CON=c1[n-]cc([N+](=O)[O-])cc1F ZINC000840304177 586609025 /nfs/dbraw/zinc/60/90/25/586609025.db2.gz HARLUNNIISSZNI-SSDOTTSWSA-N -1 0 243.238 2.519 20 5 BFBDRM CC[C@H](C)CON=c1[n-]cc(F)cc1[N+](=O)[O-] ZINC000865827186 589463640 /nfs/dbraw/zinc/46/36/40/589463640.db2.gz WAHUBAXCJPOVPM-ZETCQYMHSA-N -1 0 243.238 2.519 20 5 BFBDRM Cc1ccc([N-]c2ccno2)c([N+](=O)[O-])c1 ZINC001214165440 970444627 /nfs/dbraw/zinc/44/46/27/970444627.db2.gz USPVMBLZVWZFPR-UHFFFAOYSA-N -1 0 219.200 2.635 20 5 BFBDRM O=[N+]([O-])c1cccc(Nc2ncc(F)cc2[O-])c1 ZINC001204439563 957416059 /nfs/dbraw/zinc/41/60/59/957416059.db2.gz HBLAJRAMSCVILQ-UHFFFAOYSA-N -1 0 249.201 2.578 20 5 BFBDRM CC[C@@H](Sc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000162968043 959221747 /nfs/dbraw/zinc/22/17/47/959221747.db2.gz CEGPYYKLVBQERB-SECBINFHSA-N -1 0 241.268 2.550 20 5 BFBDRM CCC(CC)Oc1cccc([O-])c1[N+](=O)[O-] ZINC001225619509 962435621 /nfs/dbraw/zinc/43/56/21/962435621.db2.gz BPAXUIAGZFZHFF-UHFFFAOYSA-N -1 0 225.244 2.868 20 5 BFBDRM CCc1cc([N-]c2ccccc2[N+](=O)[O-])on1 ZINC001206150444 968086664 /nfs/dbraw/zinc/08/66/64/968086664.db2.gz UGFFFFPSOVRROW-UHFFFAOYSA-N -1 0 233.227 2.889 20 5 BFBDRM C[C@@H]1CC[C@@H](Oc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC001225491050 974529147 /nfs/dbraw/zinc/52/91/47/974529147.db2.gz LUAYXZJGJMTTIJ-PSASIEDQSA-N -1 0 237.255 2.868 20 5 BFBDRM CC(C)[C@H](C)Oc1cc([O-])ccc1[N+](=O)[O-] ZINC001225489715 974529162 /nfs/dbraw/zinc/52/91/62/974529162.db2.gz ATOYXGGXKVYZRR-QMMMGPOBSA-N -1 0 225.244 2.724 20 5 BFBDRM Cc1cc(S[C@@H](C)C(=O)[O-])c([N+](=O)[O-])s1 ZINC001594330295 977621819 /nfs/dbraw/zinc/62/18/19/977621819.db2.gz BCHXPDCWVLAXQM-YFKPBYRVSA-N -1 0 247.297 2.530 20 5 BFBDRM