smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSSCCNC(=O)NCC(C)(C)C(=O)[O-] ZINC000397920694 973037513 /nfs/dbraw/zinc/03/75/13/973037513.db2.gz KZBXKVSCHXWAGY-UHFFFAOYSA-N -1 0 266.388 1.408 20 50 CDGDRM C[C@H](C(=O)[O-])C(=O)NNc1ccc(-c2ccccc2)nn1 ZINC001602806243 971587860 /nfs/dbraw/zinc/58/78/60/971587860.db2.gz FDHXPFRXJAGXRO-VIFPVBQESA-N -1 0 286.291 1.307 20 50 CDGDRM CCO/C=C(\C#N)C(=O)NC1(C(=O)[O-])CCCCCC1 ZINC001591764762 951212852 /nfs/dbraw/zinc/21/28/52/951212852.db2.gz ASWFUDXLUIMRIF-ZHACJKMWSA-N -1 0 280.324 1.724 20 50 CDGDRM O=C([O-])c1ccc(C=NNC(=O)c2cnsn2)s1 ZINC001594778996 953612352 /nfs/dbraw/zinc/61/23/52/953612352.db2.gz HTXUFFWNGWUNFT-UHFFFAOYSA-N -1 0 282.306 1.062 20 50 CDGDRM O=C([O-])C1(C(=O)NNc2ccnc(C(F)(F)F)c2)CC1 ZINC001594868091 954324243 /nfs/dbraw/zinc/32/42/43/954324243.db2.gz YHIVPFGFPSMPME-UHFFFAOYSA-N -1 0 289.213 1.408 20 50 CDGDRM CCC(CC)(C(=O)[O-])C(=O)NN=c1[nH]cccc1[N+](=O)[O-] ZINC001589476057 954958753 /nfs/dbraw/zinc/95/87/53/954958753.db2.gz TUKVBTMUAWXGBY-UHFFFAOYSA-N -1 0 296.283 1.324 20 50 CDGDRM Cc1nn(CCCl)c(C)c1C(=O)NCCCC(=O)[O-] ZINC000738923140 955252338 /nfs/dbraw/zinc/25/23/38/955252338.db2.gz QLIVTVLFRLALNA-UHFFFAOYSA-N -1 0 287.747 1.333 20 50 CDGDRM C[C@H]1C[C@@H](C(=O)[O-])CN(S(=O)(=O)CCCCCl)C1 ZINC000817864109 955372329 /nfs/dbraw/zinc/37/23/29/955372329.db2.gz LJXKPRGIRYPNMW-VHSXEESVSA-N -1 0 297.804 1.378 20 50 CDGDRM O=C([O-])CCCCNC(=O)NNC(=O)c1ccccc1F ZINC000821518907 955510992 /nfs/dbraw/zinc/51/09/92/955510992.db2.gz QPNAEGIGSJGXRO-UHFFFAOYSA-N -1 0 297.286 1.025 20 50 CDGDRM O=C([O-])Cc1cccc(NC(=O)NNC(=O)C2CCC2)c1 ZINC000821536893 955513439 /nfs/dbraw/zinc/51/34/39/955513439.db2.gz BRAKYVJGYXBNEN-UHFFFAOYSA-N -1 0 291.307 1.267 20 50 CDGDRM C[C@H](CC(=O)[O-])NC(=O)[C@@H](Br)C(C)(C)C ZINC000836713737 955560409 /nfs/dbraw/zinc/56/04/09/955560409.db2.gz KZDQMACXAPOBDF-HTRCEHHLSA-N -1 0 280.162 1.775 20 50 CDGDRM CC(C)[C@H](C(=O)[O-])C(=O)NNc1ccc(F)cc1 ZINC000844248271 955663972 /nfs/dbraw/zinc/66/39/72/955663972.db2.gz JKASGEQDIKHCLU-JTQLQIEISA-N -1 0 254.261 1.626 20 50 CDGDRM C[C@H](CNC(=O)NNc1cc(F)c(F)cc1F)C(=O)[O-] ZINC000848586616 955757345 /nfs/dbraw/zinc/75/73/45/955757345.db2.gz WWRZKFSFWFDBKL-RXMQYKEDSA-N -1 0 291.229 1.451 20 50 CDGDRM CO[C@@H](C(=O)[O-])C(=O)NNc1ccc(F)cc1Cl ZINC001593912142 955975190 /nfs/dbraw/zinc/97/51/90/955975190.db2.gz YCSZPAXYIXIVPU-MRVPVSSYSA-N -1 0 276.651 1.022 20 50 CDGDRM CC1(C)C[C@]1(C(=O)[O-])C(=O)NNc1ccccc1F ZINC001589219013 956751087 /nfs/dbraw/zinc/75/10/87/956751087.db2.gz GGUPIAHOGYVDLN-CYBMUJFWSA-N -1 0 266.272 1.770 20 50 CDGDRM O=C([O-])c1ccc(C=NNC(=O)NCC2CC2)cc1 ZINC000920830334 957097001 /nfs/dbraw/zinc/09/70/01/957097001.db2.gz ASPMIHLQGSMOOH-UHFFFAOYSA-N -1 0 261.281 1.428 20 50 CDGDRM COc1cc(/C=C(\C#N)C(=O)[O-])ccc1OCC#N ZINC000023718566 957156664 /nfs/dbraw/zinc/15/66/64/957156664.db2.gz HYQBDCXOMOPIHQ-UXBLZVDNSA-N -1 0 258.233 1.589 20 50 CDGDRM Cc1cc(C)cc(NNC(=O)[C@@H](C(=O)[O-])C2CC2)c1 ZINC001594298181 957882037 /nfs/dbraw/zinc/88/20/37/957882037.db2.gz DEWIXVVCNIQDEM-LBPRGKRZSA-N -1 0 262.309 1.857 20 50 CDGDRM Cc1ccc(NNC(=O)[C@H](C)C(=O)[O-])cc1Cl ZINC001594373138 958559959 /nfs/dbraw/zinc/55/99/59/958559959.db2.gz CZLWXPLMCVXKPX-ZETCQYMHSA-N -1 0 256.689 1.812 20 50 CDGDRM Cc1ccc[nH]c1=NNC(=O)NCCC(C)(C)C(=O)[O-] ZINC001594421460 959078206 /nfs/dbraw/zinc/07/82/06/959078206.db2.gz YEURVHQVCPZTMK-UHFFFAOYSA-N -1 0 280.328 1.517 20 50 CDGDRM C[C@@H](C(=O)[O-])C(=O)NNc1cccc2cnccc21 ZINC001588575784 959226973 /nfs/dbraw/zinc/22/69/73/959226973.db2.gz JUMAPTNSTAPLDS-MRVPVSSYSA-N -1 0 259.265 1.399 20 50 CDGDRM Cc1ccc(NNC(=O)[C@@H]2CC(C(=O)[O-])=NO2)c(Cl)c1 ZINC001574375074 961088282 /nfs/dbraw/zinc/08/82/82/961088282.db2.gz JMURIRUHBMEWAT-JTQLQIEISA-N -1 0 297.698 1.321 20 50 CDGDRM CC(C)[C@@]1(C)C[C@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588838262 961777732 /nfs/dbraw/zinc/77/77/32/961777732.db2.gz IVRVJCIZPJNBTG-IINYFYTJSA-N -1 0 277.324 1.905 20 50 CDGDRM CC(C)C[C@H](CNC(=O)NNc1ccc(F)cn1)C(=O)[O-] ZINC001588852738 961947569 /nfs/dbraw/zinc/94/75/69/961947569.db2.gz GQHYYPNCVFNUHC-SECBINFHSA-N -1 0 298.318 1.594 20 50 CDGDRM Cc1ccc(NNC(=O)[C@@H](C)C(=O)[O-])c(Cl)c1 ZINC001574717576 962735587 /nfs/dbraw/zinc/73/55/87/962735587.db2.gz YCNPPARXYXHTCF-SSDOTTSWSA-N -1 0 256.689 1.812 20 50 CDGDRM C[C@H]1C[C@H](NC(=O)NN=c2[nH]cccc2C(=O)[O-])CS1 ZINC001603381419 972961156 /nfs/dbraw/zinc/96/11/56/972961156.db2.gz XQQLBBJNHSWFAH-YUMQZZPRSA-N -1 0 296.352 1.300 20 50 CDGDRM O=C([O-])CNC(=O)[C@@]1(c2ccccc2)C[C@H]1Br ZINC001606259012 973617487 /nfs/dbraw/zinc/61/74/87/973617487.db2.gz NMMXVGZMCZRMJV-BXKDBHETSA-N -1 0 298.136 1.292 20 50 CDGDRM CCCCCNC(=O)/C(C#N)=C\c1cc(C(=O)[O-])nn1C ZINC001603640671 973982951 /nfs/dbraw/zinc/98/29/51/973982951.db2.gz LGODFRVLWNHUIZ-YFHOEESVSA-N -1 0 290.323 1.332 20 50 CDGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)c1ccc[nH]c1=S ZINC001606529058 974042361 /nfs/dbraw/zinc/04/23/61/974042361.db2.gz XEJOHWBZXCCDSO-UHFFFAOYSA-N -1 0 290.304 1.220 20 50 CDGDRM O=C(CC1CCCC1)NNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC001605670777 974083756 /nfs/dbraw/zinc/08/37/56/974083756.db2.gz UOFSITWJUDYIJC-WDEREUQCSA-N -1 0 282.340 1.215 20 50 CDGDRM C[C@H](/C=C/C(=O)[O-])NC(=O)/C(C#N)=C/c1ccc(F)cc1 ZINC001592194005 977157574 /nfs/dbraw/zinc/15/75/74/977157574.db2.gz JYXFSVYOAARKOQ-VFEPQVGGSA-N -1 0 288.278 1.878 20 50 CDGDRM C[C@@H](CC(=O)[O-])CC(=O)NNCC(F)(F)C(F)(F)F ZINC001592392128 977942123 /nfs/dbraw/zinc/94/21/23/977942123.db2.gz YXZCOKUXNQCWLY-RXMQYKEDSA-N -1 0 292.204 1.306 20 50 CDGDRM CC(CCC(=O)[O-])=NNC(=O)NCc1ccccc1 ZINC001592470033 978216981 /nfs/dbraw/zinc/21/69/81/978216981.db2.gz FHTWKSWAJNFYGO-UHFFFAOYSA-N -1 0 263.297 1.727 20 50 CDGDRM CC(CCC(=O)[O-])=NNC(=O)COc1cccc(C)c1 ZINC001592471247 978230556 /nfs/dbraw/zinc/23/05/56/978230556.db2.gz WYMGVNXQMHKWDP-UHFFFAOYSA-N -1 0 278.308 1.731 20 50 CDGDRM CC(C)(NC(=O)[O-])C(=O)NNC(=O)c1cccc(Cl)c1 ZINC000736337962 978320974 /nfs/dbraw/zinc/32/09/74/978320974.db2.gz YYPPOXYIJAWWIN-UHFFFAOYSA-N -1 0 299.714 1.147 20 50 CDGDRM CC(C)C[C@H](NC(=O)[O-])C(=O)NNc1ccccc1 ZINC000736417988 978332855 /nfs/dbraw/zinc/33/28/55/978332855.db2.gz ZCLYHCPSPJFZTC-NSHDSACASA-N -1 0 265.313 1.812 20 50 CDGDRM CC(C)(NC(=O)[O-])C(=O)NNc1ccc(F)c(F)c1F ZINC000738751088 978599740 /nfs/dbraw/zinc/59/97/40/978599740.db2.gz LYOMXIZQRXZIFE-UHFFFAOYSA-N -1 0 291.229 1.593 20 50 CDGDRM C[C@@H]1C(=NNC(=O)NCC(F)(F)F)CC[C@H]1CC(=O)[O-] ZINC000814812484 978887660 /nfs/dbraw/zinc/88/76/60/978887660.db2.gz YKDZOIAKUUMERA-BQBZGAKWSA-N -1 0 295.261 1.725 20 50 CDGDRM CC(=NNC(=O)[C@H]1CCCO1)[C@@H](C)CCCCC(=O)[O-] ZINC000814940961 978899464 /nfs/dbraw/zinc/89/94/64/978899464.db2.gz JEWQIIGZYQOHAZ-CMPLNLGQSA-N -1 0 284.356 1.939 20 50 CDGDRM Cc1nn(CCCl)c(C)c1C(=O)NC[C@@H](C)C(=O)[O-] ZINC000833016941 979068726 /nfs/dbraw/zinc/06/87/26/979068726.db2.gz OLPBWWJZLYHBSH-SSDOTTSWSA-N -1 0 287.747 1.189 20 50 CDGDRM C[C@H]1OCC[C@H]1C(=O)NN=Cc1ccccc1C(=O)[O-] ZINC000842559080 979318868 /nfs/dbraw/zinc/31/88/68/979318868.db2.gz TVBDGEJQKSRWSG-MWLCHTKSSA-N -1 0 276.292 1.260 20 50 CDGDRM CCC(CC)NC(=O)C(=O)NN=C1CCC[C@@H](C(=O)[O-])C1 ZINC001595116682 979477372 /nfs/dbraw/zinc/47/73/72/979477372.db2.gz NPQPRRYSHOPQCF-SECBINFHSA-N -1 0 297.355 1.038 20 50 CDGDRM CC[C@H](NS(=O)(=O)CC(C)(C)CCl)C(=O)[O-] ZINC000864498319 979937221 /nfs/dbraw/zinc/93/72/21/979937221.db2.gz GLZAVOPQXMUSNB-ZETCQYMHSA-N -1 0 271.766 1.034 20 50 CDGDRM Cc1oc(C=NNC(=O)CC(C)C)cc1C(=O)[O-] ZINC000901148960 980259425 /nfs/dbraw/zinc/25/94/25/980259425.db2.gz DJHOEMVLYOHTMK-UHFFFAOYSA-N -1 0 252.270 1.782 20 50 CDGDRM CCC/C=C/[C@H](O)C(=O)NNc1cccc(C(=O)[O-])c1F ZINC001595626761 981764029 /nfs/dbraw/zinc/76/40/29/981764029.db2.gz ZQZPPPPBLJVCPA-VUQUXZKVSA-N -1 0 296.298 1.684 20 50 CDGDRM CCCCOCC(=O)NNc1ccc(C)c(C(=O)[O-])c1 ZINC001595769788 982501672 /nfs/dbraw/zinc/50/16/72/982501672.db2.gz CHCLRUTXQBTXPJ-UHFFFAOYSA-N -1 0 280.324 1.953 20 50 CDGDRM CCCCS(=O)(=O)/C(C#N)=C\c1ccc(C(=O)[O-])cn1 ZINC001595781282 982562786 /nfs/dbraw/zinc/56/27/86/982562786.db2.gz XULHNWJDQDZGLK-GHXNOFRVSA-N -1 0 294.332 1.859 20 50 CDGDRM C#CCC(C)(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001588383472 983381100 /nfs/dbraw/zinc/38/11/00/983381100.db2.gz AQUUODCORDFHML-UHFFFAOYSA-N -1 0 260.293 1.877 20 50 CDGDRM C#CCO[C@H](C)C(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001588490263 983531664 /nfs/dbraw/zinc/53/16/64/983531664.db2.gz JYICVNFXWGKTCY-MRVPVSSYSA-N -1 0 280.255 1.005 20 50 CDGDRM CCNC(=O)N(C)N=Cc1cccn1[C@@H](C)C(=O)[O-] ZINC001596462777 984176657 /nfs/dbraw/zinc/17/66/57/984176657.db2.gz DZWIZJDBRJXNMK-VIFPVBQESA-N -1 0 266.301 1.129 20 50 CDGDRM CCOC(=O)C(C#N)=CN[C@H](C)c1ncc(C(=O)[O-])s1 ZINC001596509172 984268612 /nfs/dbraw/zinc/26/86/12/984268612.db2.gz CBGAVLHAHSILFE-KBUNYLKBSA-N -1 0 295.320 1.462 20 50 CDGDRM CC(=NNC(=O)c1scnc1C)c1cc(C(=O)[O-])co1 ZINC001589016968 984999693 /nfs/dbraw/zinc/99/96/93/984999693.db2.gz QZSZVMFNHQLPTD-UHFFFAOYSA-N -1 0 293.304 1.897 20 50 CDGDRM CCO/C=C(/C#N)C(=O)Nc1ccc(C(=O)[O-])nc1 ZINC001596863355 985652761 /nfs/dbraw/zinc/65/27/61/985652761.db2.gz LVJQSFLOTAILSD-FPLPWBNLSA-N -1 0 261.237 1.162 20 50 CDGDRM C[C@@H]1COC[C@@H]1NC(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594592786 986498832 /nfs/dbraw/zinc/49/88/32/986498832.db2.gz MONDYSKEDHODAG-HQJQHLMTSA-N -1 0 297.286 1.185 20 50 CDGDRM CCS(=O)(=O)/C(C#N)=C\c1ccc(C(=O)[O-])[nH]1 ZINC001597202289 987106293 /nfs/dbraw/zinc/10/62/93/987106293.db2.gz MXAPNWYGPKSMLC-YVMONPNESA-N -1 0 254.267 1.012 20 50 CDGDRM CCSc1ccccc1CC(C)=NNC(=O)C(=O)[O-] ZINC001597280079 987349492 /nfs/dbraw/zinc/34/94/92/987349492.db2.gz XKQIHHPRDWADCQ-UHFFFAOYSA-N -1 0 280.349 1.918 20 50 CDGDRM CS/C=C/C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001599791555 988019047 /nfs/dbraw/zinc/01/90/47/988019047.db2.gz XDZULFRQJLJTQC-SNAWJCMRSA-N -1 0 270.285 1.844 20 50 CDGDRM CCc1ccc(NNC(=O)NC/C=C(/C)C(=O)[O-])cc1 ZINC001597552065 988278145 /nfs/dbraw/zinc/27/81/45/988278145.db2.gz QQJHSJCBJPSTKB-NTMALXAHSA-N -1 0 277.324 1.906 20 50 CDGDRM CC(C)COc1ccc(C=NNC(=O)C(=O)[O-])cc1 ZINC001591396778 992461332 /nfs/dbraw/zinc/46/13/32/992461332.db2.gz QDDCACMPHIRWDQ-UHFFFAOYSA-N -1 0 264.281 1.256 20 50 CDGDRM CN1CCC[C@@H]1C(=O)NNc1cccc(C(=O)[O-])c1F ZINC001598602885 993589470 /nfs/dbraw/zinc/58/94/70/993589470.db2.gz UFHQTHVRZHNNKF-SNVBAGLBSA-N -1 0 281.287 1.061 20 50 CDGDRM COC1CC(C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)C1 ZINC001599094698 997257918 /nfs/dbraw/zinc/25/79/18/997257918.db2.gz VKVCQOOSKNYDIC-UHFFFAOYSA-N -1 0 298.726 1.906 20 50 CDGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)[C@@H]1CCO[C@@H]1C ZINC001599376274 998491648 /nfs/dbraw/zinc/49/16/48/998491648.db2.gz OWIFYIWKUHDFAJ-PSASIEDQSA-N -1 0 294.307 1.262 20 50 CDGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)[C@H]1C[C@H]1C1CC1 ZINC001599376361 998492532 /nfs/dbraw/zinc/49/25/32/998492532.db2.gz RLYJDUJUWKOMQP-QWRGUYRKSA-N -1 0 290.319 1.883 20 50 CDGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)[C@H]1C[C@H]1C ZINC001599376783 998500223 /nfs/dbraw/zinc/50/02/23/998500223.db2.gz ZHCJHRVQCGIMDY-APPZFPTMSA-N -1 0 264.281 1.493 20 50 CDGDRM C[C@H]1C[C@H](C(=O)NNc2ccc(CC(=O)[O-])cc2)CCO1 ZINC001594203763 998784550 /nfs/dbraw/zinc/78/45/50/998784550.db2.gz PAEKOMGKVXMTIA-CMPLNLGQSA-N -1 0 292.335 1.572 20 50 CDGDRM COC(=O)c1cccc(NNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)c1 ZINC001598999187 998808644 /nfs/dbraw/zinc/80/86/44/998808644.db2.gz CMZCEDKRDBDIDZ-AOOOYVTPSA-N -1 0 292.291 1.027 20 50 CDGDRM CO[C@](C)(C(=O)NNc1ccc(C(=O)[O-])c(F)c1)C1CC1 ZINC001599031592 999054271 /nfs/dbraw/zinc/05/42/71/999054271.db2.gz KJOFYWKRDQDAMK-AWEZNQCLSA-N -1 0 296.298 1.782 20 50 CDGDRM O=C([O-])NCCCC(=O)NNc1ccc(Cl)nc1 ZINC000832608547 604032271 /nfs/dbraw/zinc/03/22/71/604032271.db2.gz IHNSAYGBHIAANX-UHFFFAOYSA-N -1 0 272.692 1.226 20 50 CDGDRM CC(C)[C@H](NC(=O)[O-])C(=O)NNc1cccnc1Cl ZINC000824136319 604412457 /nfs/dbraw/zinc/41/24/57/604412457.db2.gz 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292.335 1.572 20 50 CDGDRM COCCC(=O)NNc1ccc(C(=O)[O-])c(Cl)c1 ZINC001599207961 997444973 /nfs/dbraw/zinc/44/49/73/997444973.db2.gz VYPJSSLRYJHVAX-UHFFFAOYSA-N -1 0 272.688 1.518 20 50 CDGDRM CC1=NO[C@H](C(=O)NNc2cccc(C(=O)[O-])c2F)C1 ZINC001594118876 998250605 /nfs/dbraw/zinc/25/06/05/998250605.db2.gz FFHDTHBIFMKIRJ-VIFPVBQESA-N -1 0 281.243 1.132 20 50 CDGDRM COC[C@@H](C)[C@@H](C)C(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001599160492 998448670 /nfs/dbraw/zinc/44/86/70/998448670.db2.gz XUFBGWVBLZFQMM-RKDXNWHRSA-N -1 0 298.314 1.886 20 50 CDGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)c1ncc(C)o1 ZINC001599377911 998518998 /nfs/dbraw/zinc/51/89/98/998518998.db2.gz OPWNIYOZVYQWDM-UHFFFAOYSA-N -1 0 291.263 1.447 20 50 CDGDRM CCn1cnnc1-c1ccccc1NC(=O)NNC(=O)[O-] ZINC000830434725 601129782 /nfs/dbraw/zinc/12/97/82/601129782.db2.gz HUWFHSGPGDVHKJ-UHFFFAOYSA-N -1 0 290.283 1.269 20 50 CDGDRM O=C([O-])c1ccc(C=NNC(=O)Cc2ccncc2)o1 ZINC000833118457 601338360 /nfs/dbraw/zinc/33/83/60/601338360.db2.gz 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984990713 /nfs/dbraw/zinc/99/07/13/984990713.db2.gz ZXNDIGGQRPMEQP-UHFFFAOYSA-N -1 0 295.242 1.634 20 50 CDGDRM Cc1[nH]c(C#N)cc1C(=O)NNc1cccc(C(=O)[O-])c1C ZINC001599942367 985470665 /nfs/dbraw/zinc/47/06/65/985470665.db2.gz GYXPTCMLLGBAHW-UHFFFAOYSA-N -1 0 298.302 1.958 20 50 CDGDRM Cc1[nH]nc(C(=O)NNc2ccc(CC(=O)[O-])cc2)c1C ZINC001599967402 985932242 /nfs/dbraw/zinc/93/22/42/985932242.db2.gz NJPHWGAYHRIBHA-UHFFFAOYSA-N -1 0 288.307 1.411 20 50 CDGDRM C[C@H](C(=O)NNc1ccc(C(=O)[O-])cc1F)[C@H]1CCCO1 ZINC001589423358 986677013 /nfs/dbraw/zinc/67/70/13/986677013.db2.gz MFTGJBKZNRCOAF-QPUJVOFHSA-N -1 0 296.298 1.782 20 50 CDGDRM CC[C@@H](C(=O)NNc1ccc(F)c(C(=O)[O-])c1)[C@@H](C)O ZINC001594735497 987269206 /nfs/dbraw/zinc/26/92/06/987269206.db2.gz DDFYGSDRRCIZBY-VXNVDRBHSA-N -1 0 284.287 1.374 20 50 CDGDRM CC(C)(C)C1CCC(CNC(=O)NNC(=O)C(=O)[O-])CC1 ZINC001589728903 987938679 /nfs/dbraw/zinc/93/86/79/987938679.db2.gz QNBKIXLMKTYOJO-UHFFFAOYSA-N -1 0 299.371 1.254 20 50 CDGDRM C[C@H](NC(=O)NNc1ccc(C(=O)[O-])cc1F)C(F)F ZINC001593102271 993742227 /nfs/dbraw/zinc/74/22/27/993742227.db2.gz QTJWETNPDSOHIQ-YFKPBYRVSA-N -1 0 291.229 1.804 20 50 CDGDRM COc1ccc(NNC(=O)c2ccc(C(=O)[O-])o2)nc1 ZINC001599598358 993778908 /nfs/dbraw/zinc/77/89/08/993778908.db2.gz ZEATWACWDXSYDS-UHFFFAOYSA-N -1 0 277.236 1.138 20 50 CDGDRM COC(=O)/C(C#N)=C\c1cc(C)c(OCC(=O)[O-])c(C)c1 ZINC001598684664 994988285 /nfs/dbraw/zinc/98/82/85/994988285.db2.gz MCXVLSLVKDOTBI-SDQBBNPISA-N -1 0 289.287 1.847 20 50 CDGDRM C[C@@H](OCC1CC1)C(=O)NNc1ccc(CC(=O)[O-])cc1 ZINC001593603471 995770234 /nfs/dbraw/zinc/77/02/34/995770234.db2.gz BDSZWRTVPJCWHQ-SNVBAGLBSA-N -1 0 292.335 1.572 20 50 CDGDRM C[C@]1(C(=O)NNc2cccc(F)c2C(=O)[O-])CCCCO1 ZINC001593755005 996401904 /nfs/dbraw/zinc/40/19/04/996401904.db2.gz JKQUIWBKIRMBHJ-CQSZACIVSA-N -1 0 296.298 1.926 20 50 CDGDRM CC1(C)C(=NNC(=O)NCC(=O)[O-])[C@@H]2CCC[C@@H]21 ZINC001593815018 996548170 /nfs/dbraw/zinc/54/81/70/996548170.db2.gz DHDKSGPGLCALQL-SFYZADRCSA-N 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605323266 /nfs/dbraw/zinc/32/32/66/605323266.db2.gz GXAWHXZHJJZULG-UHFFFAOYSA-N -1 0 276.292 1.400 20 50 CDGDRM CC(=NNC(=O)NCC(=O)[O-])c1cccc(F)c1F ZINC000833384109 605584610 /nfs/dbraw/zinc/58/46/10/605584610.db2.gz BYYGCAQESFIKBW-UHFFFAOYSA-N -1 0 271.223 1.073 20 50 CDGDRM CC1(C)C(=NNC(=O)NCC(=O)[O-])C[C@H]1c1ccccc1 ZINC000833554804 605588276 /nfs/dbraw/zinc/58/82/76/605588276.db2.gz LFDBEGBICWVKLR-NSHDSACASA-N -1 0 289.335 1.940 20 50 CDGDRM CC(C)Cc1ccc(C=NNC(=O)NCC(=O)[O-])cc1 ZINC000833492409 605590943 /nfs/dbraw/zinc/59/09/43/605590943.db2.gz GWKGGGXWAAUVAK-UHFFFAOYSA-N -1 0 277.324 1.603 20 50 CDGDRM C[C@H]1C[C@@H](C(=O)NNc2cccc(C(=O)[O-])c2)CCC1=O ZINC000833590823 605737864 /nfs/dbraw/zinc/73/78/64/605737864.db2.gz SWYWOFXUEJWYQL-UWVGGRQHSA-N -1 0 290.319 1.833 20 50 CDGDRM C[C@]1(CNC(=O)NNc2cccc(C(=O)[O-])c2)CCOC1 ZINC000833563565 605743608 /nfs/dbraw/zinc/74/36/08/605743608.db2.gz LDZZQFVXIACCHD-CQSZACIVSA-N -1 0 293.323 1.438 20 50 CDGDRM O=C(NNc1ccccc1)c1cc(-c2nn[nH]n2)cs1 ZINC000823280755 606583137 /nfs/dbraw/zinc/58/31/37/606583137.db2.gz FSRAJWOANIBZFK-UHFFFAOYSA-N -1 0 286.320 1.685 20 50 CDGDRM O=C([O-])c1ccc(C(=O)NNc2ccccc2F)cn1 ZINC001601561419 971016483 /nfs/dbraw/zinc/01/64/83/971016483.db2.gz GISICUFDJJSHDT-UHFFFAOYSA-N -1 0 275.239 1.676 20 50 CDGDRM C[C@H]1C[C@@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000824898639 946978329 /nfs/dbraw/zinc/97/83/29/946978329.db2.gz GMLJAFTXXYERNY-FSPLSTOPSA-N -1 0 293.718 1.014 20 50 CDGDRM CC[C@H]1C[C@@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])CCO1 ZINC001589620277 949404963 /nfs/dbraw/zinc/40/49/63/949404963.db2.gz WRSGRVDSBZYMDD-UWVGGRQHSA-N -1 0 293.323 1.428 20 50 CDGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)[C@H]1Cc2cccnc2C1 ZINC001595261665 949673101 /nfs/dbraw/zinc/67/31/01/949673101.db2.gz FUTFGBCYSHPDLC-JTQLQIEISA-N -1 0 298.302 1.033 20 50 CDGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)C(=O)c1ccccc1 ZINC001594781513 953634506 /nfs/dbraw/zinc/63/45/06/953634506.db2.gz CBDBIAQZKWSQGY-UHFFFAOYSA-N -1 0 285.259 1.106 20 50 CDGDRM O=C([O-])C1(C(=O)NN=c2ccc3ccccc3[nH]2)CC1 ZINC001594867342 954320117 /nfs/dbraw/zinc/32/01/17/954320117.db2.gz LWVCEHNZMHWYKK-UHFFFAOYSA-N -1 0 271.276 1.543 20 50 CDGDRM O=C([O-])[C@]1(C(=O)NNc2ccccc2Cl)CCCO1 ZINC001594867963 954323806 /nfs/dbraw/zinc/32/38/06/954323806.db2.gz WPOQPDUKWOGSDD-GFCCVEGCSA-N -1 0 284.699 1.417 20 50 CDGDRM N#Cc1cccc(NNC(=O)NCCCCCC(=O)[O-])c1 ZINC000819106472 955433913 /nfs/dbraw/zinc/43/39/13/955433913.db2.gz TXUFWKVLPVFKMA-UHFFFAOYSA-N -1 0 290.323 1.829 20 50 CDGDRM C[C@@](C#N)(CC(=O)[O-])C(=O)NN=c1[nH]c2ccccc2[nH]1 ZINC000819848633 955458132 /nfs/dbraw/zinc/45/81/32/955458132.db2.gz UKLLAEGMIJLAJC-ZDUSSCGKSA-N -1 0 287.279 1.011 20 50 CDGDRM CC(C)(C)C(=O)NNC(=O)Nc1ccc(C(=O)[O-])cc1F ZINC000819901563 955461275 /nfs/dbraw/zinc/46/12/75/955461275.db2.gz JKBUTBVVEZXQSC-UHFFFAOYSA-N -1 0 297.286 1.723 20 50 CDGDRM COC[C@@H](C)OC(=O)/C(C#N)=C\c1cccc(C(=O)[O-])c1 ZINC000820709944 955476587 /nfs/dbraw/zinc/47/65/87/955476587.db2.gz CMQLSVDEICVZMM-QVASGMJFSA-N 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AUGCOEHODOJUNA-UHFFFAOYSA-N -1 0 278.308 1.213 20 50 CDGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)COC1CCCCC1 ZINC001594701613 956805036 /nfs/dbraw/zinc/80/50/36/956805036.db2.gz LYNSHFNYFGYAGT-UHFFFAOYSA-N -1 0 293.323 1.572 20 50 CDGDRM COc1cc(C(=O)NN=c2[nH]cccc2C(=O)[O-])sn1 ZINC001594051346 957994764 /nfs/dbraw/zinc/99/47/64/957994764.db2.gz LLOQJFLZSHPHDY-UHFFFAOYSA-N -1 0 294.292 1.002 20 50 CDGDRM C#CCN(CC(=O)[O-])C[C@@H](CBr)C1CC1 ZINC001588424178 958212555 /nfs/dbraw/zinc/21/25/55/958212555.db2.gz KNDJQNYVNNEYMA-SNVBAGLBSA-N -1 0 274.158 1.427 20 50 CDGDRM C=C(CBr)COC(=O)C1(C(=O)[O-])CCC1 ZINC001588444843 958367257 /nfs/dbraw/zinc/36/72/57/958367257.db2.gz UZGCXLYXPATNLH-UHFFFAOYSA-N -1 0 277.114 1.736 20 50 CDGDRM Cc1ccc(=NNC(=O)NCCC(C)(C)C(=O)[O-])[nH]c1 ZINC001594373290 958561734 /nfs/dbraw/zinc/56/17/34/958561734.db2.gz NTHRJJGMIMEZRZ-UHFFFAOYSA-N -1 0 280.328 1.517 20 50 CDGDRM Cc1ccccc1NC(=O)NNC(=O)CCCCC(=O)[O-] ZINC001594418334 959036652 /nfs/dbraw/zinc/03/66/52/959036652.db2.gz WBCAOPAGSXGCFE-UHFFFAOYSA-N -1 0 293.323 1.793 20 50 CDGDRM C[C@H](C(=O)NN=c1[nH]cccc1C(=O)[O-])C(C)(C)C ZINC001588557491 959067106 /nfs/dbraw/zinc/06/71/06/959067106.db2.gz SGFACUQQAYORAX-MRVPVSSYSA-N -1 0 265.313 1.905 20 50 CDGDRM N#C/C(=C/c1ccc(C(=O)[O-])cc1)C(=O)NC1CC1 ZINC000208024051 959667695 /nfs/dbraw/zinc/66/76/95/959667695.db2.gz OXLZZNLBBPCKIL-XFFZJAGNSA-N -1 0 256.261 1.570 20 50 CDGDRM CC(C)(C)C=CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588642928 959709040 /nfs/dbraw/zinc/70/90/40/959709040.db2.gz SNLOFVUBXRWKTG-SREVYHEPSA-N -1 0 263.297 1.825 20 50 CDGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)NC[C@H]1CCSC1 ZINC001605769018 972461401 /nfs/dbraw/zinc/46/14/01/972461401.db2.gz PZYFJFUICSIGDQ-MRVPVSSYSA-N -1 0 296.352 1.159 20 50 CDGDRM CC(C)(C)O[C@@H]1C[C@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588734968 961134365 /nfs/dbraw/zinc/13/43/65/961134365.db2.gz VTHRIEYPEIXFDQ-NXEZZACHSA-N -1 0 293.323 1.427 20 50 CDGDRM CC(C)(C)c1ccc(NNC(=O)COCC(=O)[O-])cc1 ZINC001588741115 961166202 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CC(=NNC(=O)Cc1cc[nH]n1)[C@@H](C)CCCCC(=O)[O-] ZINC000814958012 978900241 /nfs/dbraw/zinc/90/02/41/978900241.db2.gz YWVHVLXUXIZOMF-JTQLQIEISA-N -1 0 294.355 1.725 20 50 CDGDRM C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](Br)C(C)(C)C ZINC000836716337 979247951 /nfs/dbraw/zinc/24/79/51/979247951.db2.gz RCPGBDVGOOXBNC-NKWVEPMBSA-N -1 0 280.162 1.728 20 50 CDGDRM CC[C@@H](NNC(=O)Cc1cccc2ccccc21)C(=O)[O-] ZINC001595306143 980455143 /nfs/dbraw/zinc/45/51/43/980455143.db2.gz UYVQZSCQKVRRGL-CQSZACIVSA-N -1 0 286.331 1.866 20 50 CDGDRM CC[C@H](O)[C@H](C)C(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001595326507 980539108 /nfs/dbraw/zinc/53/91/08/980539108.db2.gz KYVGLIDDXNSJFX-CPCISQLKSA-N -1 0 284.287 1.374 20 50 CDGDRM CCCC(CCc1ccccc1)=NNC(=O)C(=O)[O-] ZINC001595591975 981549413 /nfs/dbraw/zinc/54/94/13/981549413.db2.gz RQGITRUGZYWPON-UHFFFAOYSA-N -1 0 262.309 1.976 20 50 CDGDRM CC[C@@H](C)[C@H](NNC(=O)Cc1ccc(F)cc1)C(=O)[O-] ZINC001594922214 982475367 /nfs/dbraw/zinc/47/53/67/982475367.db2.gz 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CDGDRM CC(C)CC(=O)NN[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000736401345 978330271 /nfs/dbraw/zinc/33/02/71/978330271.db2.gz HFTFHDLKGSZIET-CYBMUJFWSA-N -1 0 275.308 1.351 20 50 CDGDRM CC(C)CCC(=O)NN=Cc1ccoc1C(=O)[O-] ZINC000736429187 978334279 /nfs/dbraw/zinc/33/42/79/978334279.db2.gz SYMKCUSUOURSIG-UHFFFAOYSA-N -1 0 252.270 1.864 20 50 CDGDRM CCOc1cc(NC(=O)NNC(=O)[O-])ccc1C ZINC000737191983 978385965 /nfs/dbraw/zinc/38/59/65/978385965.db2.gz MSXQOURKUOMTJR-UHFFFAOYSA-N -1 0 253.258 1.698 20 50 CDGDRM O=C([O-])[C@@H](NNC(=O)C1CCCC1)c1ccccc1 ZINC000738506592 978548834 /nfs/dbraw/zinc/54/88/34/978548834.db2.gz BGJDSGMRSHPHJP-LBPRGKRZSA-N -1 0 262.309 1.623 20 50 CDGDRM Cc1ccnc(-c2ccc(NC(=O)NNC(=O)[O-])cc2)n1 ZINC000738792629 978601717 /nfs/dbraw/zinc/60/17/17/978601717.db2.gz OGNKIYDVDMFZQS-UHFFFAOYSA-N -1 0 287.279 1.756 20 50 CDGDRM O=C([O-])[C@H]1C[C@@H]1C(=O)NNC(=O)CCC1CCCCC1 ZINC000739236322 978623000 /nfs/dbraw/zinc/62/30/00/978623000.db2.gz REWSZBJXDTVLMN-QWRGUYRKSA-N -1 0 282.340 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ZINC001594722205 987210104 /nfs/dbraw/zinc/21/01/04/987210104.db2.gz LMFGVFAHECAUPH-MRVPVSSYSA-N -1 0 277.280 1.386 20 50 CDGDRM CC(C)(C)[C@@H]1CCC[C@H](NC(=O)NNC(=O)C(=O)[O-])CC1 ZINC001589729023 987938669 /nfs/dbraw/zinc/93/86/69/987938669.db2.gz QTQXKKRIOIGSEQ-ZJUUUORDSA-N -1 0 299.371 1.396 20 50 CDGDRM CC(C)(CC(=O)[O-])CC(=O)NNc1ncncc1Cl ZINC001590635568 990324151 /nfs/dbraw/zinc/32/41/51/990324151.db2.gz YMHLUBIRFLNHSS-UHFFFAOYSA-N -1 0 286.719 1.464 20 50 CDGDRM CC(C)(CNC(=O)/C(C#N)=C/c1ccc(F)cc1)C(=O)[O-] ZINC001590705698 990446291 /nfs/dbraw/zinc/44/62/91/990446291.db2.gz VGCNUJWSRHNUOU-YRNVUSSQSA-N -1 0 290.294 1.960 20 50 CDGDRM CN1CCCC[C@@H]1C(=O)NNc1ccc(CC(=O)[O-])cc1 ZINC001598599543 993555189 /nfs/dbraw/zinc/55/51/89/993555189.db2.gz TYCDGGXEQIACMV-CYBMUJFWSA-N -1 0 291.351 1.241 20 50 CDGDRM CO[C@H]1CC[C@@H](C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC001599100577 997375643 /nfs/dbraw/zinc/37/56/43/997375643.db2.gz OMJYLNCCGJROPM-SKDRFNHKSA-N -1 0 278.308 1.643 20 50 CDGDRM CO[C@@H]1CCC[C@@H]1C(=O)NNc1cccc(C(=O)[O-])c1F ZINC001599112196 997589590 /nfs/dbraw/zinc/58/95/90/997589590.db2.gz KLJWXBQJOLPENO-GZMMTYOYSA-N -1 0 296.298 1.782 20 50 CDGDRM COCCN(CC(C)C)NC(=O)c1ccoc1CC(=O)[O-] ZINC001599234837 997927123 /nfs/dbraw/zinc/92/71/23/997927123.db2.gz GYXCEHKTKPDETK-UHFFFAOYSA-N -1 0 298.339 1.156 20 50 CDGDRM C[C@@H]1C[C@H](C(=O)NNc2ccccc2C(=O)[O-])[C@H](C)O1 ZINC001594203471 998783667 /nfs/dbraw/zinc/78/36/67/998783667.db2.gz LELDDZZIIUOPHB-YWVKMMECSA-N -1 0 278.308 1.641 20 50 CDGDRM CO[C@@H](C(=O)NNc1cccc(C(=O)[O-])c1C)C1CCC1 ZINC001599027447 999026155 /nfs/dbraw/zinc/02/61/55/999026155.db2.gz BBGSJFXDQCCHFG-CYBMUJFWSA-N -1 0 292.335 1.951 20 50 CDGDRM CO[C@@H](C(=O)NNc1ccc(F)c(C(=O)[O-])c1)C(C)C ZINC001599027894 999029015 /nfs/dbraw/zinc/02/90/15/999029015.db2.gz FZRWABKYLNZYHH-LLVKDONJSA-N -1 0 284.287 1.638 20 50 CDGDRM CO[C@@H](C)CC(=O)NNc1cccc(C(=O)[O-])c1F ZINC001599037977 999097601 /nfs/dbraw/zinc/09/76/01/999097601.db2.gz FKMSAMVTKOWMJL-ZETCQYMHSA-N -1 0 270.260 1.392 20 50 CDGDRM CCOC(=O)C(C#N)=CN[C@](C)(CC)CC(=O)[O-] ZINC000829817497 601439607 /nfs/dbraw/zinc/43/96/07/601439607.db2.gz HFYZNVVRDUNSKQ-JLVNDZCYSA-N -1 0 254.286 1.190 20 50 CDGDRM COc1cc(F)cc(NNC(=O)CCCNC(=O)[O-])c1 ZINC000829142016 604316338 /nfs/dbraw/zinc/31/63/38/604316338.db2.gz MBLLMWHXBYWETI-UHFFFAOYSA-N -1 0 285.275 1.325 20 50 CDGDRM O=C([O-])c1cccc(CC(=O)NNC(=O)c2ccccc2)c1 ZINC000833765589 604666203 /nfs/dbraw/zinc/66/62/03/604666203.db2.gz HGISGWHJZHLNLO-UHFFFAOYSA-N -1 0 298.298 1.389 20 50 CDGDRM CCC[C@](C)(NC(=O)/C(C#N)=C/OCC)C(=O)[O-] ZINC000833647912 604869904 /nfs/dbraw/zinc/86/99/04/604869904.db2.gz LNRLDHZMLACYBX-BCPZQOPPSA-N -1 0 254.286 1.190 20 50 CDGDRM CC1CC(NC(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833600009 605746336 /nfs/dbraw/zinc/74/63/36/605746336.db2.gz JQRKJXFIUJHOIU-UHFFFAOYSA-N -1 0 263.297 1.809 20 50 CDGDRM