smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(C(=O)NNC(=O)COC(=O)CCCNC(=O)[O-])c1 ZINC000833074507 600669284 /nfs/dbraw/zinc/66/92/84/600669284.db2.gz ZKTPNKYKLPTYLK-UHFFFAOYSA-N -1 0 348.315 -0.090 20 50 EBGDRM O=C([O-])c1ccc(O)c(C=NNC(=O)C=C2CC(=O)NC(=O)N2)c1 ZINC000833116563 600724293 /nfs/dbraw/zinc/72/42/93/600724293.db2.gz FCZIWBDSAQXXFE-UHFFFAOYSA-N -1 0 332.272 -0.016 20 50 EBGDRM Cc1oc(CN(C)C(=O)NNC(=O)[C@@H]2COCCO2)cc1C(=O)[O-] ZINC000833025127 600831631 /nfs/dbraw/zinc/83/16/31/600831631.db2.gz CBZRVAMKJNIXGR-NSHDSACASA-N -1 0 341.320 -0.126 20 50 EBGDRM O=C([O-])c1ccc(-c2nnn(CC(=O)NNC(=O)C3CC3)n2)cc1 ZINC000833122309 600841315 /nfs/dbraw/zinc/84/13/15/600841315.db2.gz HUUMVXRLNKTNDF-UHFFFAOYSA-N -1 0 330.304 -0.404 20 50 EBGDRM O=C([O-])[C@H]1CCC[C@H](C(=O)NNC(=O)CNC(=O)c2cccnc2)C1 ZINC000833109701 602144438 /nfs/dbraw/zinc/14/44/38/602144438.db2.gz PTJZTMUXAUXBBS-QWRGUYRKSA-N -1 0 348.359 -0.150 20 50 EBGDRM C[C@H](CC(=O)NNC(=O)c1ccc(-n2cnnn2)cc1)NC(=O)[O-] ZINC000824672210 603231651 /nfs/dbraw/zinc/23/16/51/603231651.db2.gz SZZUZUOFHWAFNV-MRVPVSSYSA-N -1 0 333.308 -0.531 20 50 EBGDRM CN(C)N(C(=O)[C@@H]1CC[C@@H](NC(=O)[O-])C1)[C@@H]1CCS(=O)(=O)C1 ZINC000828045973 603528220 /nfs/dbraw/zinc/52/82/20/603528220.db2.gz DQJODASFDDUWSM-GMTAPVOTSA-N -1 0 333.410 -0.085 20 50 EBGDRM O=C([O-])N1CC(CC(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)C1 ZINC000831366793 603556482 /nfs/dbraw/zinc/55/64/82/603556482.db2.gz ZMYVCHKWLMQFHO-UHFFFAOYSA-N -1 0 345.319 -0.577 20 50 EBGDRM COc1ncnc(N)c1C=NNC(=O)NC1CCN(C(=O)[O-])CC1 ZINC000829664170 603581736 /nfs/dbraw/zinc/58/17/36/603581736.db2.gz LHAZBNPWNJVWCL-UHFFFAOYSA-N -1 0 337.340 -0.157 20 50 EBGDRM O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000831735972 603629047 /nfs/dbraw/zinc/62/90/47/603629047.db2.gz FWAVJTKNXCTZFS-VHSXEESVSA-N -1 0 338.276 -0.531 20 50 EBGDRM CCC(CC)(CNC(=O)NNC(=O)C(=O)NC1CC1)NC(=O)[O-] ZINC000826541380 603670901 /nfs/dbraw/zinc/67/09/01/603670901.db2.gz WMYINGSDUSFMDI-UHFFFAOYSA-N -1 0 329.357 -0.578 20 50 EBGDRM Cc1n[nH]cc1C(=O)NNC(=O)C(C)(C)N1CCN(C(=O)[O-])CC1 ZINC000830677376 603768887 /nfs/dbraw/zinc/76/88/87/603768887.db2.gz GBWLAAYTNNTDMM-UHFFFAOYSA-N -1 0 338.368 -0.447 20 50 EBGDRM C[C@@H](NC(=O)[O-])C(=O)OCC(=O)NNC(=O)c1ccc(C#N)cc1 ZINC000825186425 603783558 /nfs/dbraw/zinc/78/35/58/603783558.db2.gz PLSABQZWXOSCQM-MRVPVSSYSA-N -1 0 334.288 -0.481 20 50 EBGDRM O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)NNC(=O)COCc1ccccc1 ZINC000831545647 603821794 /nfs/dbraw/zinc/82/17/94/603821794.db2.gz SAOHKYCSWJKPNJ-NWDGAFQWSA-N -1 0 337.332 -0.536 20 50 EBGDRM O=C([O-])N1C[C@H](O)C[C@@H]1C(=O)NNC(=O)COCc1ccccc1 ZINC000831545649 603822276 /nfs/dbraw/zinc/82/22/76/603822276.db2.gz SAOHKYCSWJKPNJ-VXGBXAGGSA-N -1 0 337.332 -0.536 20 50 EBGDRM O=C(COC1CN(C(=O)[O-])C1)NNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000831538202 603968761 /nfs/dbraw/zinc/96/87/61/603968761.db2.gz XDRPLEXVBCHVSY-UHFFFAOYSA-N -1 0 338.276 -0.265 20 50 EBGDRM Cc1nc2ccccn2c1C(=O)NNC(=O)COC1CN(C(=O)[O-])C1 ZINC000830792310 603970213 /nfs/dbraw/zinc/97/02/13/603970213.db2.gz DPMJWDZPZVIKRB-UHFFFAOYSA-N -1 0 347.331 -0.217 20 50 EBGDRM O=C(COC1CN(C(=O)[O-])C1)NNC(=O)[C@@H]1Cc2ccccc2O1 ZINC000831537816 603992504 /nfs/dbraw/zinc/99/25/04/603992504.db2.gz MUHZCACZZWBTGB-LBPRGKRZSA-N -1 0 335.316 -0.484 20 50 EBGDRM COCCO[C@@H](C)C(=O)NNC(=O)NC[C@H]1CCCCN1C(=O)[O-] ZINC000828996536 604039992 /nfs/dbraw/zinc/03/99/92/604039992.db2.gz RVCMFVADFNTKGP-WDEREUQCSA-N -1 0 346.384 -0.099 20 50 EBGDRM O=C([O-])N1CCCC[C@@H]1CNC(=O)NNC(=O)[C@@H]1COCCO1 ZINC000831632821 604074231 /nfs/dbraw/zinc/07/42/31/604074231.db2.gz CLFYWIFANDPOPE-ZJUUUORDSA-N -1 0 330.341 -0.735 20 50 EBGDRM O=C([O-])N1CCC(CNC(=O)NNC(=O)[C@@H]2COCCO2)CC1 ZINC000831653792 604088628 /nfs/dbraw/zinc/08/86/28/604088628.db2.gz ZCMXVNYXLUCKKC-JTQLQIEISA-N -1 0 330.341 -0.878 20 50 EBGDRM O=C([O-])N1CC[C@@](F)(C(=O)NNC(=O)C(=O)Nc2ccccn2)C1 ZINC000831736144 604272069 /nfs/dbraw/zinc/27/20/69/604272069.db2.gz HHUPXHHSTLSJTI-ZDUSSCGKSA-N -1 0 339.283 -0.741 20 50 EBGDRM O=C([O-])NC1(C(=O)NNC(=O)CNC(=O)c2cccs2)CC1 ZINC000832175537 604447394 /nfs/dbraw/zinc/44/73/94/604447394.db2.gz FNCZDGBNVBCXNQ-UHFFFAOYSA-N -1 0 326.334 -0.575 20 50 EBGDRM O=C([O-])N1CCC[C@@H]1CC(=O)NNC(=O)CNC(=O)c1cccnc1 ZINC000831493752 604585436 /nfs/dbraw/zinc/58/54/36/604585436.db2.gz SIYOBGWWSSAQRK-LLVKDONJSA-N -1 0 349.347 -0.509 20 50 EBGDRM C[C@H](NC(=O)[O-])[C@@H]1CN(CC(=O)NNC(=O)C(C)(C)C)CCO1 ZINC000825350800 604608281 /nfs/dbraw/zinc/60/82/81/604608281.db2.gz LGMTUUYFNDOXTE-UWVGGRQHSA-N -1 0 330.385 -0.463 20 50 EBGDRM O=C([O-])N1CCO[C@@H](C(=O)NNC(=O)COc2ccccc2F)C1 ZINC000831545606 604645295 /nfs/dbraw/zinc/64/52/95/604645295.db2.gz QZFXUCQDTNPHSS-LLVKDONJSA-N -1 0 341.295 -0.269 20 50 EBGDRM Cc1cc(C)n(CC(=O)NNC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)n1 ZINC000830018317 604648926 /nfs/dbraw/zinc/64/89/26/604648926.db2.gz WTXUCGYYUSGZQQ-LLVKDONJSA-N -1 0 339.352 -0.584 20 50 EBGDRM CC(=NNC(=O)c1ccnc(N(C)C)c1)c1cn(CC(=O)[O-])nn1 ZINC000825804332 604786584 /nfs/dbraw/zinc/78/65/84/604786584.db2.gz DWMVEGUEULLSBE-UHFFFAOYSA-N -1 0 331.336 -0.022 20 50 EBGDRM CC(=NNC(=O)CNC(=O)c1cccnc1)c1cn(CC(=O)[O-])nn1 ZINC000825798768 604786735 /nfs/dbraw/zinc/78/67/35/604786735.db2.gz XCDXFWVVYQZHPD-UHFFFAOYSA-N -1 0 345.319 -0.972 20 50 EBGDRM O=C([O-])N1CCO[C@H](C(=O)NNC(=O)CCc2ccccc2O)C1 ZINC000831437427 604851014 /nfs/dbraw/zinc/85/10/14/604851014.db2.gz TXIWDMMGKZEYDJ-LBPRGKRZSA-N -1 0 337.332 -0.149 20 50 EBGDRM O=C([O-])NCCNC(=O)NNC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000832653338 604860985 /nfs/dbraw/zinc/86/09/85/604860985.db2.gz WBCWMYYTBNGXPY-UHFFFAOYSA-N -1 0 334.288 -0.635 20 50 EBGDRM CN(CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000833692176 604916674 /nfs/dbraw/zinc/91/66/74/604916674.db2.gz NOTKKASNFBJWFP-JTQLQIEISA-N -1 0 342.377 -0.658 20 50 EBGDRM COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)NNC(=O)[O-])C1=O ZINC000829618220 605360171 /nfs/dbraw/zinc/36/01/71/605360171.db2.gz DDHKAFATSNTNID-CQSZACIVSA-N -1 0 336.304 -0.239 20 50 EBGDRM O=C(CC[C@@H]1CCCN1C(=O)[O-])NNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000833998616 605393269 /nfs/dbraw/zinc/39/32/69/605393269.db2.gz RVTKZUZLGFTTPL-UWVGGRQHSA-N -1 0 347.393 -0.509 20 50 EBGDRM Cc1nnnn1[C@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)[O-] ZINC000833927940 605450385 /nfs/dbraw/zinc/45/03/85/605450385.db2.gz LKRWLTQFZJSCFJ-LLVKDONJSA-N -1 0 347.335 -0.820 20 50 EBGDRM O=C([O-])NCC(=O)NNC(=O)c1cc(N2CCOC2=O)ccc1F ZINC000834203422 605452389 /nfs/dbraw/zinc/45/23/89/605452389.db2.gz PYRSDBGFTHGQIW-UHFFFAOYSA-N -1 0 340.267 -0.189 20 50 EBGDRM O=C([O-])NCC(=O)NNC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 ZINC000834201595 605454817 /nfs/dbraw/zinc/45/48/17/605454817.db2.gz LSGWPUOYBRIQQT-VIFPVBQESA-N -1 0 326.353 -0.417 20 50 EBGDRM N#Cc1ccc(N2CCC[C@H]2C(=O)NNC(=O)CNC(=O)[O-])cc1 ZINC000833976222 605456562 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O=C(CO[C@H]1CCCN(C(=O)[O-])C1)NNC(=O)N1CCOCC1 ZINC000831517745 605676016 /nfs/dbraw/zinc/67/60/16/605676016.db2.gz VFYNCPHGNDZKNS-JTQLQIEISA-N -1 0 330.341 -0.782 20 50 EBGDRM COC(=O)[C@H]1CCN(CC(=O)NNC(=O)C(C)(C)C)[C@@H](C(=O)[O-])C1 ZINC000833709990 605683858 /nfs/dbraw/zinc/68/38/58/605683858.db2.gz UXMMGFBPSIQRKY-VHSXEESVSA-N -1 0 343.380 -0.482 20 50 EBGDRM O=C([O-])N1CCc2ccccc2[C@H]1C(=O)NNC(=O)[C@H]1COCCO1 ZINC000831736837 605759609 /nfs/dbraw/zinc/75/96/09/605759609.db2.gz WHMPAWLUIKPBBM-OLZOCXBDSA-N -1 0 349.343 -0.173 20 50 EBGDRM O=C([O-])NCCCCC(=O)NNC(=O)c1ccc(-n2cnnn2)cc1 ZINC000834234448 605915754 /nfs/dbraw/zinc/91/57/54/605915754.db2.gz QHOMTKUHFMYMJU-UHFFFAOYSA-N -1 0 347.335 -0.139 20 50 EBGDRM O=C([O-])N1CCC[C@@H](C=NNC(=O)N[C@@H]2CCS(=O)(=O)C2)C1 ZINC000834044754 606051993 /nfs/dbraw/zinc/05/19/93/606051993.db2.gz IBCOPDDPLOQGKX-VHSXEESVSA-N -1 0 332.382 -0.152 20 50 EBGDRM O=C([O-])Cn1cc(C=NNC(=O)c2cccc(-c3nn[nH]n3)c2)nn1 ZINC000823387303 607171723 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O=C([O-])c1cnc(C(=O)NNc2ccc(-n3ccnc3)nn2)cn1 ZINC001595266130 949751030 /nfs/dbraw/zinc/75/10/30/949751030.db2.gz HXUBZRKFPRSMSS-UHFFFAOYSA-N -1 0 326.276 -0.093 20 50 EBGDRM O=C([O-])[C@@H]1C[C@@H](NC(=O)NNC(=O)[C@H]2CCC(=O)N2)c2ccccc21 ZINC001595283742 949992951 /nfs/dbraw/zinc/99/29/51/949992951.db2.gz ZLXPYUYJYNFTTQ-IJLUTSLNSA-N -1 0 346.343 -0.091 20 50 EBGDRM CC(=O)NCCN([C@@H](C)C(=O)[O-])S(=O)(=O)CBr ZINC000275116186 950520558 /nfs/dbraw/zinc/52/05/58/950520558.db2.gz NKZNYCITPBXBJW-LURJTMIESA-N -1 0 331.188 -0.420 20 50 EBGDRM O=C([O-])CN1CCC[C@H](C(=O)NNc2nc3ccccn3n2)C1=O ZINC001595082897 951703088 /nfs/dbraw/zinc/70/30/88/951703088.db2.gz MNTDCCIFJBTXKL-SECBINFHSA-N -1 0 332.320 -0.504 20 50 EBGDRM O=C([O-])CN1CCC[C@@H](C(=O)NNc2ncncc2Cl)C1=O ZINC001595084889 951718329 /nfs/dbraw/zinc/71/83/29/951718329.db2.gz YMCIBPYIRONKHO-ZETCQYMHSA-N -1 0 327.728 -0.104 20 50 EBGDRM CCc1nc2ccccc2n1CC(=O)NNC(=O)[C@@H](OC)C(=O)[O-] ZINC001593652516 953717091 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