smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(C(=O)OC)cc(C)c1O[C@@H](C(=O)[O-])c1ccccc1 ZINC000013539263 201899364 /nfs/dbraw/zinc/89/93/64/201899364.db2.gz LGERMXPSARQTDD-GOSISDBHSA-N -1 0 342.391 3.939 1 0 EHAFRM CC(C)(O)c1cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2s1 ZINC000026385567 202142928 /nfs/dbraw/zinc/14/29/28/202142928.db2.gz AGDVUSAFIVTMSZ-UHFFFAOYSA-N -1 0 335.208 3.899 1 0 EHAFRM COc1ccc2cc(CC[C@H](C)[C@@H]3SC(=O)[N-]C3=O)ccc2c1 ZINC000026656267 202146405 /nfs/dbraw/zinc/14/64/05/202146405.db2.gz LTWRJTXVTNEKPC-ZBEGNZNMSA-N -1 0 329.421 3.769 1 0 EHAFRM CCCc1c(O)c(C(C)=O)ccc1OCc1ccccc1C(=O)[O-] ZINC000027894657 202161411 /nfs/dbraw/zinc/16/14/11/202161411.db2.gz GXHZNAZYRKOIFC-UHFFFAOYSA-N -1 0 328.364 3.825 1 0 EHAFRM C[C@@H](CCO)CC[C@@H]1C(C(=O)[O-])=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C ZINC000032296348 202222122 /nfs/dbraw/zinc/22/21/22/202222122.db2.gz XEDCLIOKVSOTJJ-RZRATATOSA-N -1 0 338.488 3.619 1 0 EHAFRM C[S@@](=O)c1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1 ZINC000035876210 202310250 /nfs/dbraw/zinc/31/02/50/202310250.db2.gz ZJANWFSEWMXADV-IEKAHNGHSA-N -1 0 342.391 3.975 1 0 EHAFRM CCn1c2ccccc2c(CC(=O)Nc2ccccc2F)c1C(=O)[O-] ZINC000004116143 201589754 /nfs/dbraw/zinc/58/97/54/201589754.db2.gz BEUKNSRHOYCRKY-UHFFFAOYSA-N -1 0 340.354 3.680 3 0 EHAFRM O=C([O-])c1ccccc1-n1cnc(CN2CCCc3ccccc32)c1 ZINC000257232028 244216398 /nfs/dbraw/zinc/21/63/98/244216398.db2.gz GJCQJOVZCMUSSU-UHFFFAOYSA-N -1 0 333.391 3.523 1 0 EHAFRM O=c1nc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)[n-]o1 ZINC000073386263 203265304 /nfs/dbraw/zinc/26/53/04/203265304.db2.gz KACKNDWWNBLGEU-HNNXBMFYSA-N -1 0 340.770 3.784 1 0 EHAFRM O=C([O-])c1csc(-n2nc(-c3ccccc3)c3cc(F)ccc32)n1 ZINC000103254785 204070326 /nfs/dbraw/zinc/07/03/26/204070326.db2.gz TUEMTQXNGVSWLL-UHFFFAOYSA-N -1 0 339.351 3.986 1 0 EHAFRM O=C([O-])c1csc(-n2nc(-c3ccccc3)c3ccc(F)cc32)n1 ZINC000103254788 204070748 /nfs/dbraw/zinc/07/07/48/204070748.db2.gz PTJGURQEPYHSCM-UHFFFAOYSA-N -1 0 339.351 3.986 1 0 EHAFRM Cc1cc(-c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)cc(C)n1 ZINC000026505444 202145850 /nfs/dbraw/zinc/14/58/50/202145850.db2.gz ORPOHNQAIFZPET-UHFFFAOYSA-N -1 0 334.375 3.713 1 0 EHAFRM CSc1cc2n(c1C(=O)c1ccc(Cl)cc1)CC[C@H]2C(=O)[O-] ZINC000028226191 202166423 /nfs/dbraw/zinc/16/64/23/202166423.db2.gz HRIBDQKUYSEXLJ-LLVKDONJSA-N -1 0 335.812 3.666 1 0 EHAFRM CN1C(=O)[N-]C(=O)/C1=C\c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000028703314 202175932 /nfs/dbraw/zinc/17/59/32/202175932.db2.gz GJBSKKQSAOJVGX-XNTDXEJSSA-N -1 0 328.755 3.655 1 0 EHAFRM O=C([O-])CC1C(c2ccccc2)=NC(=S)N[C@@H]1c1cccs1 ZINC000029416143 202186470 /nfs/dbraw/zinc/18/64/70/202186470.db2.gz AXMNQKSHSSEJOY-HNNXBMFYSA-N -1 0 330.434 3.564 1 0 EHAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(-c3cc(C)nc(C)c3)cc21 ZINC000029414918 202187211 /nfs/dbraw/zinc/18/72/11/202187211.db2.gz RZCCYPFPALDTNG-UHFFFAOYSA-N -1 0 340.354 3.538 1 0 EHAFRM O=C([O-])c1ncccc1NC(=O)c1cccc(Oc2ccccc2)c1 ZINC000013611224 201902462 /nfs/dbraw/zinc/90/24/62/201902462.db2.gz PLLICDZDXNLAJI-UHFFFAOYSA-N -1 0 334.331 3.824 1 0 EHAFRM CC(=O)O[C@@H](C/C(C)=C/C(=O)[O-])c1ccc2c(c1)CCC(C)(C)O2 ZINC000026157499 202139582 /nfs/dbraw/zinc/13/95/82/202139582.db2.gz XRYPDFYRUHHVCT-JICACKBISA-N -1 0 332.396 3.815 1 0 EHAFRM CC(C)(C)C(=O)c1ccc(Cc2c(=O)[nH][n-]c2C(F)(F)F)cc1 ZINC000027311654 202153806 /nfs/dbraw/zinc/15/38/06/202153806.db2.gz PLAQPIQUXHFVEQ-UHFFFAOYSA-N -1 0 326.318 3.954 1 0 EHAFRM C[C@]1([C@@H]2CO2)C[C@@H]2O[C@]23[C@@H](CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@]23C)C1 ZINC000027645602 202158609 /nfs/dbraw/zinc/15/86/09/202158609.db2.gz BAVAPCQGJJCZCO-UGKKBRBKSA-N -1 0 334.456 3.630 1 0 EHAFRM Cc1ccc(C2=NC(=S)N[C@@H](c3ccccc3)C2CC(=O)[O-])cc1 ZINC000029466271 202187118 /nfs/dbraw/zinc/18/71/18/202187118.db2.gz YEVQBAINTZBMCM-KRWDZBQOSA-N -1 0 338.432 3.811 1 0 EHAFRM CC(=O)Nc1nc2ccc(Nc3ccccc3C(=O)[O-])cc2s1 ZINC000058569010 202770526 /nfs/dbraw/zinc/77/05/26/202770526.db2.gz KCOSGRQJQUSXFG-UHFFFAOYSA-N -1 0 327.365 3.697 1 0 EHAFRM O=C([O-])c1[nH]c2ccccc2c1CC(=O)Nc1cccc(Cl)c1 ZINC000000201491 201447057 /nfs/dbraw/zinc/44/70/57/201447057.db2.gz PCAHJFYJQIKGQV-UHFFFAOYSA-N -1 0 328.755 3.701 1 0 EHAFRM Cc1ccc(Nc2c3cnn(-c4ccccc4)c3ncc2C(=O)[O-])nc1 ZINC000103277168 204071446 /nfs/dbraw/zinc/07/14/46/204071446.db2.gz RVPVOBIEDBWKKK-UHFFFAOYSA-N -1 0 345.362 3.566 1 0 EHAFRM Nc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)[O-])c2c1 ZINC000027632690 202158814 /nfs/dbraw/zinc/15/88/14/202158814.db2.gz MQSHNAJWQYMTOJ-UHFFFAOYSA-N -1 0 343.180 3.945 1 0 EHAFRM CSc1cc2n(c1C(=O)c1ccc(Cl)cc1)CC[C@@H]2C(=O)[O-] ZINC000028226187 202166951 /nfs/dbraw/zinc/16/69/51/202166951.db2.gz HRIBDQKUYSEXLJ-NSHDSACASA-N -1 0 335.812 3.666 1 0 EHAFRM O=C([O-])C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CCCC1 ZINC000034852821 202278849 /nfs/dbraw/zinc/27/88/49/202278849.db2.gz ALVRTKGVHQDHNJ-UHFFFAOYSA-N -1 0 339.391 3.507 1 0 EHAFRM O=C([O-])c1csc(-n2nc(-c3ccccc3)c3c2CCCC3)n1 ZINC000103254844 204070680 /nfs/dbraw/zinc/07/06/80/204070680.db2.gz VSKGTIWLCACUGC-UHFFFAOYSA-N -1 0 325.393 3.573 1 0 EHAFRM O=C([O-])C1=C(NC(=O)[C@H]2C[C@H]2c2ccc3ccccc3c2)CCCC1 ZINC000169326303 206551396 /nfs/dbraw/zinc/55/13/96/206551396.db2.gz MCKFNFNXVNTBNR-ROUUACIJSA-N -1 0 335.403 3.972 1 0 EHAFRM CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)/C(=C/C(=O)[O-])CC[C@@H]4[C@H]3CC[C@H]12 ZINC000029461864 202186403 /nfs/dbraw/zinc/18/64/03/202186403.db2.gz RSHSEAUIGQPKLY-SCVBQKCESA-N -1 0 345.483 3.861 1 0 EHAFRM CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)/C(=C/C(=O)[O-])CC[C@@H]4[C@@H]3CC[C@H]12 ZINC000029461858 202186585 /nfs/dbraw/zinc/18/65/85/202186585.db2.gz RSHSEAUIGQPKLY-UGJUPUSJSA-N -1 0 345.483 3.861 1 0 EHAFRM CN(C(=O)c1ccccc1)c1c2ccc(Cl)cc2[nH]c1C(=O)[O-] ZINC000000006516 201423525 /nfs/dbraw/zinc/42/35/25/201423525.db2.gz MLXQNHQZONNKBM-UHFFFAOYSA-N -1 0 328.755 3.796 1 0 EHAFRM O=C([O-])c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O ZINC000072120075 203163451 /nfs/dbraw/zinc/16/34/51/203163451.db2.gz ZXPKQFOHXJWSHB-UHFFFAOYSA-N -1 0 330.723 3.724 1 0 EHAFRM Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)[O-])c1 ZINC000073198368 203260016 /nfs/dbraw/zinc/26/00/16/203260016.db2.gz XXXVGINRZSHYHM-UHFFFAOYSA-N -1 0 346.745 3.522 1 0 EHAFRM CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)[O-])[C@H]1c1cccs1 ZINC000020105375 202032208 /nfs/dbraw/zinc/03/22/08/202032208.db2.gz FLMAYNNKDFXEDI-JKSUJKDBSA-N -1 0 329.421 3.769 1 0 EHAFRM CC(C)(Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1)C(=O)[O-] ZINC000026401651 202142352 /nfs/dbraw/zinc/14/23/52/202142352.db2.gz UQTYERHVRMMFOB-UHFFFAOYSA-N -1 0 332.331 3.712 1 0 EHAFRM COc1ccc2cc(CC[C@@H](C)[C@H]3SC(=O)[N-]C3=O)ccc2c1 ZINC000026656272 202146388 /nfs/dbraw/zinc/14/63/88/202146388.db2.gz LTWRJTXVTNEKPC-BDJLRTHQSA-N -1 0 329.421 3.769 1 0 EHAFRM O=C(c1ccc2ccccc2c1)[C@H](c1ccccc1)[P@](=O)([O-])O ZINC000027879765 202161945 /nfs/dbraw/zinc/16/19/45/202161945.db2.gz XVXRNTOTXWKEAH-SFHVURJKSA-N -1 0 326.288 3.942 1 0 EHAFRM C[C@@H](Oc1cccc(Oc2cnc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000029478795 202188073 /nfs/dbraw/zinc/18/80/73/202188073.db2.gz MUWRAQSYIBCRSZ-SNVBAGLBSA-N -1 0 344.754 3.927 1 0 EHAFRM CCOc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=CC(=O)O2)cc1 ZINC000035013119 202283433 /nfs/dbraw/zinc/28/34/33/202283433.db2.gz XMEHOOMFXJOHHO-FQEVSTJZSA-N -1 0 330.424 3.853 1 0 EHAFRM O=C([O-])c1ccc(-c2ccc(CC(=O)NCc3ccco3)cc2)cc1 ZINC000169351989 206554020 /nfs/dbraw/zinc/55/40/20/206554020.db2.gz MVGJJRSRCBLFME-UHFFFAOYSA-N -1 0 335.359 3.504 1 0 EHAFRM Cc1ccc(NC(=O)Nc2ccc(OC(C)(C)C(=O)[O-])cc2)cc1 ZINC000026402643 202142325 /nfs/dbraw/zinc/14/23/25/202142325.db2.gz ZCVGQNIPTZZNQX-UHFFFAOYSA-N -1 0 328.368 3.881 1 0 EHAFRM C[C@H](C(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000026390993 202142402 /nfs/dbraw/zinc/14/24/02/202142402.db2.gz IGTBWNRPQOIMSD-JXRLQNNTSA-N -1 0 347.499 3.845 1 0 EHAFRM O=C1C=C([O-])C=C2OC(c3ccc(Cl)cc3Cl)C(=O)C(O)=C12 ZINC000027863894 202160549 /nfs/dbraw/zinc/16/05/49/202160549.db2.gz SKWMTRHMWQXILY-UHFFFAOYSA-N -1 0 339.130 3.884 1 0 EHAFRM O=C([O-])[C@H]1Cc2cc(C(=O)c3ccccc3)c(Cl)c(Cl)c2O1 ZINC000027997001 202163853 /nfs/dbraw/zinc/16/38/53/202163853.db2.gz WPKGIOAVBVRQFW-LLVKDONJSA-N -1 0 337.158 3.613 1 0 EHAFRM CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)[n-]1 ZINC000028220062 202166457 /nfs/dbraw/zinc/16/64/57/202166457.db2.gz RPMJUQDNSLWRAE-UHFFFAOYSA-N -1 0 332.812 3.801 1 0 EHAFRM CC(C)(CC(=O)[O-])Cc1nc2ccccc2n1Cc1ccc(O)cc1 ZINC000034412306 202273337 /nfs/dbraw/zinc/27/33/37/202273337.db2.gz HNWQFBSQMVKBHU-UHFFFAOYSA-N -1 0 338.407 3.834 1 0 EHAFRM C[C@H](CCCCCCCCC(=O)[O-])N(CCO)C(=O)OC(C)(C)C ZINC000036389248 202324840 /nfs/dbraw/zinc/32/48/40/202324840.db2.gz KAXHODCJUMDGNP-OAHLLOKOSA-N -1 0 345.480 3.810 3 0 EHAFRM C[S@@](=O)c1ccc(/C=C2/C=C(CC(=O)[O-])c3cc(F)ccc32)cc1 ZINC000038190852 202399519 /nfs/dbraw/zinc/39/95/19/202399519.db2.gz ZJANWFSEWMXADV-CYWQWNIESA-N -1 0 342.391 3.975 1 0 EHAFRM NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)[O-])CC3)cc2)c1 ZINC000101581787 204013881 /nfs/dbraw/zinc/01/38/81/204013881.db2.gz IZCLZTYQBWLSOM-OKILXGFUSA-N -1 0 338.407 3.596 1 0 EHAFRM C[C@@H](c1cccc(C(F)(F)F)c1)[S@@](=O)c1ccc(C(=O)[O-])nc1 ZINC000169337692 206552215 /nfs/dbraw/zinc/55/22/15/206552215.db2.gz RAFHDDVDIRXOMJ-YGWIHHTISA-N -1 0 343.326 3.667 1 0 EHAFRM Cc1cnc2c(c1)c1cc(C(=O)[O-])nc(Cc3ccccc3)c1n2C ZINC000028867943 202178582 /nfs/dbraw/zinc/17/85/82/202178582.db2.gz FAUBYEVABADVOV-UHFFFAOYSA-N -1 0 331.375 3.719 1 0 EHAFRM CC1=CC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](C(=O)[O-])C1 ZINC000034114551 202272813 /nfs/dbraw/zinc/27/28/13/202272813.db2.gz UJZUTRKGRCXYBR-QWHCGFSZSA-N -1 0 328.195 3.989 1 0 EHAFRM CC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)[O-])c1 ZINC000034659078 202274323 /nfs/dbraw/zinc/27/43/23/202274323.db2.gz WXQRGLAQJHWPBU-UHFFFAOYSA-N -1 0 340.404 3.616 1 0 EHAFRM CCC[C@@H](CC1(C(=O)NC2Cc3ccccc3C2)CCCC1)C(=O)[O-] ZINC000034803432 202277620 /nfs/dbraw/zinc/27/76/20/202277620.db2.gz IJMNLPIVXCSBRI-KRWDZBQOSA-N -1 0 343.467 3.721 1 0 EHAFRM O=C([O-])[C@H]1CCc2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c21 ZINC000253497939 244006347 /nfs/dbraw/zinc/00/63/47/244006347.db2.gz OXIPFYXDQOGZRI-VIFPVBQESA-N -1 0 344.417 3.636 3 0 EHAFRM Cc1ccc(/C=C/Cn2cc(C(=O)[O-])c(=O)c3cccc(F)c32)cc1 ZINC000071340748 203094251 /nfs/dbraw/zinc/09/42/51/203094251.db2.gz BZVHOSNBTNCHKY-ONEGZZNKSA-N -1 0 337.350 3.861 1 0 EHAFRM CNC(=O)n1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)[O-])cc21 ZINC000095555564 203760784 /nfs/dbraw/zinc/76/07/84/203760784.db2.gz OBIQZTVPDHHSIT-SECBINFHSA-N -1 0 330.771 3.824 1 0 EHAFRM CCCCc1c([O-])c2cccnc2n(-c2ccc(F)cc2F)c1=O ZINC000100819503 203999168 /nfs/dbraw/zinc/99/91/68/203999168.db2.gz YRZWAIUKLUMSIJ-UHFFFAOYSA-N -1 0 330.334 3.712 1 0 EHAFRM O=C([O-])CC[C@H]1CCCc2[nH]c(/C=C3\C(=O)Nc4ccccc43)cc21 ZINC000101087139 204001091 /nfs/dbraw/zinc/00/10/91/204001091.db2.gz YJTRJTNNIPXFJB-COOUDCDJSA-N -1 0 336.391 3.792 1 0 EHAFRM 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CCC[C@H](CC1(NC(=O)C2Cc3ccccc3C2)CCCC1)C(=O)[O-] ZINC000035845968 213049908 /nfs/dbraw/zinc/04/99/08/213049908.db2.gz BCZSKNIKZJRWIB-QGZVFWFLSA-N -1 0 343.467 3.721 1 0 EHAFRM C[C@@H](Oc1ccc(Oc2cnc3c(Cl)cccc3n2)cc1)C(=O)[O-] ZINC000029471381 212668309 /nfs/dbraw/zinc/66/83/09/212668309.db2.gz HRYZPOKQOWSJHI-SNVBAGLBSA-N -1 0 344.754 3.927 1 0 EHAFRM C[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@H]1[C@]2(C)CCC[C@]1(CO)C(=O)[O-] ZINC000029042433 212649392 /nfs/dbraw/zinc/64/93/92/212649392.db2.gz PGRQEXADGLUWFM-AXOPDJDESA-N -1 0 332.440 3.835 1 0 EHAFRM CSc1cc2n(c1C(=O)c1ccc(SC)cc1)CC[C@H]2C(=O)[O-] ZINC000028226183 212606180 /nfs/dbraw/zinc/60/61/80/212606180.db2.gz PKRRTYUPTOPHDV-GFCCVEGCSA-N -1 0 347.461 3.735 1 0 EHAFRM C[C@H]1C[C@H](C)CN(C(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C1 ZINC000004920384 210324018 /nfs/dbraw/zinc/32/40/18/210324018.db2.gz QYPHOIYMMDYWFE-QWRGUYRKSA-N -1 0 348.830 3.567 3 0 EHAFRM Cc1c(-c2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)[O-] ZINC000117015503 221021832 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EHAFRM O=C([O-])Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1 ZINC000013442458 211557272 /nfs/dbraw/zinc/55/72/72/211557272.db2.gz LOITXAOHXRBTRZ-UHFFFAOYSA-N -1 0 343.433 3.520 1 0 EHAFRM C[C@H](CC[C@]1(C)[C@H]2CCC=C(CO)[C@@]2(CO)CC[C@@H]1C)CC(=O)[O-] ZINC000013402922 211554338 /nfs/dbraw/zinc/55/43/38/211554338.db2.gz RPHNSADJHUEKRG-UPSZCFJUSA-N -1 0 338.488 3.621 1 0 EHAFRM C[C@@H](Cn1c(=O)cc([O-])n(C2CCCC2)c1=O)c1cccc(Cl)c1 ZINC000101678011 219154943 /nfs/dbraw/zinc/15/49/43/219154943.db2.gz WMPUQAUODFPTRQ-LBPRGKRZSA-N -1 0 348.830 3.567 1 0 EHAFRM O=C([O-])c1csc(-n2nc(-c3ccsc3)c3ccccc32)n1 ZINC000103254828 219276348 /nfs/dbraw/zinc/27/63/48/219276348.db2.gz CXXPJEFHYWXUSA-UHFFFAOYSA-N -1 0 327.390 3.909 1 0 EHAFRM C[C@@]12CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@H]1CCC1=C2C(=O)OC1 ZINC000040379344 213294504 /nfs/dbraw/zinc/29/45/04/213294504.db2.gz GSAAVBGTKPELAN-MOPYOMAISA-N -1 0 332.440 3.947 1 0 EHAFRM C[C@@H](CCCCCCCCC(=O)[O-])N(CCO)C(=O)OC(C)(C)C ZINC000036389247 213092973 /nfs/dbraw/zinc/09/29/73/213092973.db2.gz KAXHODCJUMDGNP-HNNXBMFYSA-N -1 0 345.480 3.810 3 0 EHAFRM O=c1cc(-c2ccccc2)oc2c1c(O)cc([O-])c2-c1ccncc1 ZINC000072119017 216012343 /nfs/dbraw/zinc/01/23/43/216012343.db2.gz NDRNJMYHGVBPRY-UHFFFAOYSA-N -1 0 331.327 3.933 1 0 EHAFRM COc1ccc2c(c1)c(/C=C/C(=O)[O-])cn2Cc1cccc(F)c1 ZINC000084633667 217623580 /nfs/dbraw/zinc/62/35/80/217623580.db2.gz CWUOSCZXCLCCMF-VMPITWQZSA-N -1 0 325.339 3.935 1 0 EHAFRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(C)c(C)c1 ZINC000004167117 210136770 /nfs/dbraw/zinc/13/67/70/210136770.db2.gz XUGIJGUMARNJGR-IDCNUPLLSA-N -1 0 327.424 3.935 1 0 EHAFRM Cc1cc(C)cc(C(=O)C2([N-]C(=O)C(F)(F)F)CCCCC2)c1 ZINC000103183423 219266396 /nfs/dbraw/zinc/26/63/96/219266396.db2.gz JFSJOICPVBZVOH-UHFFFAOYSA-N -1 0 327.346 3.868 1 0 EHAFRM CN1C(=O)CC[C@]2(C)[C@H]1CC[C@H]1[C@H]3CC/C(=C\C(=O)[O-])[C@]3(C)CC[C@@H]12 ZINC000040662719 213366520 /nfs/dbraw/zinc/36/65/20/213366520.db2.gz RSHSEAUIGQPKLY-FGVIXGQPSA-N -1 0 345.483 3.861 1 0 EHAFRM O=C([O-])[C@@H]1Cc2cc([C@@H](O)c3cccs3)c(Cl)c(Cl)c2O1 ZINC000027991088 212593098 /nfs/dbraw/zinc/59/30/98/212593098.db2.gz IOSWZADOXNEVNX-QPUJVOFHSA-N -1 0 345.203 3.525 1 0 EHAFRM O=C([O-])[C@H]1Cc2cc3c(-c4ccccc4F)noc3c(Cl)c2O1 ZINC000006095503 210588201 /nfs/dbraw/zinc/58/82/01/210588201.db2.gz CGWOIHAQZNLJFD-LLVKDONJSA-N -1 0 333.702 3.675 1 0 EHAFRM C/C(=C\Cc1c(O)c2c(c(C)c1C1CC1)COC2=O)CCC(=O)[O-] ZINC000000020371 208550020 /nfs/dbraw/zinc/55/00/20/208550020.db2.gz BUOJHELHTNGCOY-XCVCLJGOSA-N -1 0 330.380 3.602 1 0 EHAFRM CC/C(=C\c1ccc(O[C@@H](C)C(=O)[O-])c(Cl)c1Cl)[N+](=O)[O-] ZINC000169340547 528752478 /nfs/dbraw/zinc/75/24/78/528752478.db2.gz RNYYKOWWMVGPHR-QCCBYXMRSA-N -1 0 334.155 3.873 1 0 EHAFRM C[C@@](O)(c1nc(-c2cccc(C(=O)[O-])c2)cs1)c1cccc(F)c1 ZINC000061930760 214687934 /nfs/dbraw/zinc/68/79/34/214687934.db2.gz VETSTSUPQJKUKO-SFHVURJKSA-N -1 0 343.379 3.903 3 0 EHAFRM O=C([O-])c1ccccc1C(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 ZINC000004266027 210155029 /nfs/dbraw/zinc/15/50/29/210155029.db2.gz ZAGLJRHOTFBGDO-UHFFFAOYSA-N -1 0 348.402 3.675 1 0 EHAFRM Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)[O-])nc1C ZINC000103233798 219273309 /nfs/dbraw/zinc/27/33/09/219273309.db2.gz SYQWKHIXWNHJAX-UHFFFAOYSA-N -1 0 338.285 3.668 1 0 EHAFRM C[C@H]1C2=CC(=O)OC2=C[C@H]2[C@H]1CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000038342669 291003543 /nfs/dbraw/zinc/00/35/43/291003543.db2.gz PXLAMDZQSUFKAD-ITCUASGVSA-N -1 0 330.424 3.927 1 0 biogenic,in-vitro EHAFRM O=C([O-])C1=C(NC(=O)CCc2ccc(-c3ccccc3)cc2)CCC1 ZINC000034852990 212992784 /nfs/dbraw/zinc/99/27/84/212992784.db2.gz IATUECUDFVPEHT-UHFFFAOYSA-N -1 0 335.403 3.925 1 0 EHAFRM CC(=O)c1c(O)c(C=O)c([O-])c2c1O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C ZINC000072110313 216010038 /nfs/dbraw/zinc/01/00/38/216010038.db2.gz IPTOUBBZPOBHBO-XXRNEEKGSA-N -1 0 344.407 3.633 1 0 EHAFRM C[C@@H]1CC[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CC[C@H](CO)CCO ZINC000013402877 560216371 /nfs/dbraw/zinc/21/63/71/560216371.db2.gz BIRYTQFFNQPJBQ-UPSZCFJUSA-N -1 0 338.488 3.621 1 0 in-vitro EHAFRM [O-]c1cn(-c2ccc(Cl)cc2)nc1-c1nnc(-c2ccccc2)o1 ZINC000003595309 210060996 /nfs/dbraw/zinc/06/09/96/210060996.db2.gz PFEPZIMNLUUCBV-UHFFFAOYSA-N -1 0 338.754 3.948 1 0 EHAFRM O=S(=O)([N-]c1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F ZINC000103299427 219286530 /nfs/dbraw/zinc/28/65/30/219286530.db2.gz BARACUBOJOWDRD-UHFFFAOYSA-N -1 0 342.751 3.725 1 0 EHAFRM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@@H](CO)C(=O)[O-])[C@H](O)C1 ZINC000085492859 291000101 /nfs/dbraw/zinc/00/01/01/291000101.db2.gz APNQDBXMTOZFPF-ZJPYXAASSA-N -1 0 326.477 3.764 1 0 biogenic,in-vitro EHAFRM O=C([O-])c1ccc(N2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 ZINC000028384205 212616893 /nfs/dbraw/zinc/61/68/93/212616893.db2.gz CJUXHGFFZYKFMW-ZROIWOOFSA-N -1 0 343.335 3.765 1 0 EHAFRM C[C@H](C(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000026390985 212517906 /nfs/dbraw/zinc/51/79/06/212517906.db2.gz IGTBWNRPQOIMSD-YMOYWWOJSA-N -1 0 347.499 3.845 1 0 EHAFRM