smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC(=O)NNC(=O)[C@H](C)N(CC(=O)[O-])C1CCOCC1 ZINC000826754692 601044723 /nfs/dbraw/zinc/04/47/23/601044723.db2.gz QMJYTHJGFUYJJU-NSHDSACASA-N -1 0 329.397 0.134 20 50 ECGDRM Cc1c(/C=C(/C#N)C(=O)O[C@@H](C)C(=O)NCC(=O)[O-])cc(C#N)n1C ZINC000832853693 601095914 /nfs/dbraw/zinc/09/59/14/601095914.db2.gz TXWYTHQNTMGXLI-OQTVPUDGSA-N -1 0 344.327 0.245 20 50 ECGDRM O=C([O-])[C@@H]1CCC[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)C1 ZINC000833114427 601184342 /nfs/dbraw/zinc/18/43/42/601184342.db2.gz WBWASXPOUCJWNY-OLZOCXBDSA-N -1 0 348.355 0.882 20 50 ECGDRM N#Cc1cccc([C@@H](NNC(=O)CNC(=O)c2ccco2)C(=O)[O-])c1 ZINC000833074970 601304658 /nfs/dbraw/zinc/30/46/58/601304658.db2.gz GWTCBNLJMXTDDN-CQSZACIVSA-N -1 0 342.311 0.328 20 50 ECGDRM Cc1cccc(S(=O)(=O)[N-]NC(=O)CC(C)C)c1-c1nn[nH]n1 ZINC000826303269 607534525 /nfs/dbraw/zinc/53/45/25/607534525.db2.gz HSENLVYTIUWOLY-UHFFFAOYSA-N -1 0 338.393 0.531 20 50 ECGDRM COc1cc(OC)cc([C@H](NNC(=O)c2cnn(C)c2)C(=O)[O-])c1 ZINC000832068460 602173464 /nfs/dbraw/zinc/17/34/64/602173464.db2.gz XIOFAINARGRJHR-ZDUSSCGKSA-N -1 0 334.332 0.498 20 50 ECGDRM O=C([O-])[C@@H]1CCC[C@@H](C(=O)NNC(=O)C(=O)Nc2ccccn2)C1 ZINC000833149615 602250402 /nfs/dbraw/zinc/25/04/02/602250402.db2.gz WMZYHTPEHKTKCQ-NXEZZACHSA-N -1 0 334.332 0.059 20 50 ECGDRM O=C([O-])NCCNC(=O)NNC(=O)[C@@H]1SCCc2sccc21 ZINC000832652457 602944448 /nfs/dbraw/zinc/94/44/48/602944448.db2.gz BGCUBXLKGWFHDN-SECBINFHSA-N -1 0 344.418 0.677 20 50 ECGDRM CC(C)N(CCCNC(=O)NNC(=O)Cc1ccncc1)C(=O)[O-] ZINC000824346431 603528320 /nfs/dbraw/zinc/52/83/20/603528320.db2.gz IQNWMDANZKQWNR-UHFFFAOYSA-N -1 0 337.380 0.733 20 50 ECGDRM COc1cccc(/C(C)=C\C(=O)NNC(=O)NCCNC(=O)[O-])c1 ZINC000829537538 603539478 /nfs/dbraw/zinc/53/94/78/603539478.db2.gz PVTUYZKSZKCINO-NTMALXAHSA-N -1 0 336.348 0.697 20 50 ECGDRM Cc1cccc(C(=O)NNC(=O)CN2CC[C@H](NC(=O)[O-])[C@H](C)C2)c1 ZINC000830465330 603567246 /nfs/dbraw/zinc/56/72/46/603567246.db2.gz JMINPAPSBRSCIA-OCCSQVGLSA-N -1 0 348.403 0.734 20 50 ECGDRM O=C([O-])N(CC(=O)NNc1nccnc1Cl)C[C@@H]1CCCO1 ZINC000831474214 603621852 /nfs/dbraw/zinc/62/18/52/603621852.db2.gz LZPPQTSKEDKVFL-QMMMGPOBSA-N -1 0 329.744 0.732 20 50 ECGDRM O=C([O-])NNC(=O)c1ccc(F)c(S(=O)(=O)Cc2ncon2)c1 ZINC000832749041 603631729 /nfs/dbraw/zinc/63/17/29/603631729.db2.gz ZMQSSQFVLUYRKU-UHFFFAOYSA-N -1 0 344.280 0.095 20 50 ECGDRM C[C@H]1OC(C)(C)N(C(=O)[O-])[C@H]1C(=O)NNC(=O)NC1CCCC1 ZINC000826116156 603706156 /nfs/dbraw/zinc/70/61/56/603706156.db2.gz PHDIGGVIPNJKMK-PSASIEDQSA-N -1 0 328.369 0.763 20 50 ECGDRM N#Cc1ccc(C(=O)NNC(=O)N[C@H]2CCC[C@@H]2CNC(=O)[O-])cc1 ZINC000831122845 603734421 /nfs/dbraw/zinc/73/44/21/603734421.db2.gz TWKGGEZDEVHFPR-OLZOCXBDSA-N -1 0 345.359 0.939 20 50 ECGDRM CN(C[C@@H]1CCCN1C(=O)NNC(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC000828207436 603750830 /nfs/dbraw/zinc/75/08/30/603750830.db2.gz ZQCAHRYCZIYNNJ-ZDUSSCGKSA-N -1 0 345.359 0.987 20 50 ECGDRM O=C([O-])N1C[C@H](O)C[C@H]1C(=O)NNC(=O)CCCc1cccs1 ZINC000831427311 603786633 /nfs/dbraw/zinc/78/66/33/603786633.db2.gz AFVPMNSEHQHJDI-KOLCDFICSA-N -1 0 341.389 0.331 20 50 ECGDRM Cc1cccc(OCC(=O)NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)c1 ZINC000830527513 603811043 /nfs/dbraw/zinc/81/10/43/603811043.db2.gz JKVDEJQGEIWHNO-OAHLLOKOSA-N -1 0 339.323 0.613 20 50 ECGDRM COc1cccc(C(=O)NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)c1O ZINC000829536996 603857049 /nfs/dbraw/zinc/85/70/49/603857049.db2.gz COYIFTALBUTVHT-CQSZACIVSA-N -1 0 341.295 0.254 20 50 ECGDRM O=C([O-])N1CC[C@@](F)(C(=O)NNC(=O)COc2ccccc2O)C1 ZINC000831545602 603886941 /nfs/dbraw/zinc/88/69/41/603886941.db2.gz QWKHFRWLTXXUDD-AWEZNQCLSA-N -1 0 341.295 0.010 20 50 ECGDRM O=C([O-])N[C@H]1CCC[C@H]1C(=O)NNC(=O)Cc1cn2ccccc2n1 ZINC000832340034 603931537 /nfs/dbraw/zinc/93/15/37/603931537.db2.gz PUMQOINSOITLOT-NEPJUHHUSA-N -1 0 345.359 0.461 20 50 ECGDRM COc1ccccc1NCC(=O)NNC(=O)[C@H]1CCCN1C(=O)[O-] ZINC000829638432 603999424 /nfs/dbraw/zinc/99/94/24/603999424.db2.gz OTHOVTMFTBDFCL-LLVKDONJSA-N -1 0 336.348 0.397 20 50 ECGDRM O=C([O-])N[C@@H]1CC[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)C1 ZINC000832298400 604031817 /nfs/dbraw/zinc/03/18/17/604031817.db2.gz SMDISAUROQUMPJ-VXGBXAGGSA-N -1 0 349.343 0.427 20 50 ECGDRM COc1ccc(C(=O)NNC(=O)[C@@H](C)CN(C)C(=O)[O-])cc1OC ZINC000829286007 604060846 /nfs/dbraw/zinc/06/08/46/604060846.db2.gz WBVUFIUUQQWCMA-VIFPVBQESA-N -1 0 339.348 0.711 20 50 ECGDRM CC(=NNC(=O)N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCCN1C(=O)[O-] ZINC000823527241 604087033 /nfs/dbraw/zinc/08/70/33/604087033.db2.gz IRHMFQJVBUSFBX-WDEREUQCSA-N -1 0 346.409 0.381 20 50 ECGDRM O=C([O-])NCCNC(=O)NNC(=O)CCCc1ccc(F)c(F)c1 ZINC000832653570 604218254 /nfs/dbraw/zinc/21/82/54/604218254.db2.gz ZBCWKRKLFNVIFB-UHFFFAOYSA-N -1 0 344.318 0.886 20 50 ECGDRM COc1cccc(C(=O)NNC(=O)CC2(NC(=O)[O-])CCC2)c1O ZINC000829537448 604219784 /nfs/dbraw/zinc/21/97/84/604219784.db2.gz NCFDKYBTCPTIKW-UHFFFAOYSA-N -1 0 337.332 0.742 20 50 ECGDRM CC(C)(CNC(=O)NNc1ccccc1S(C)(=O)=O)C(=O)[O-] ZINC000826584570 604307326 /nfs/dbraw/zinc/30/73/26/604307326.db2.gz CATZPUUSOFSTLF-UHFFFAOYSA-N -1 0 329.378 0.827 20 50 ECGDRM C[C@@H](NC(=O)[O-])[C@H]1CN(C(=O)NNC(=O)c2ccccc2)CCO1 ZINC000825318337 604530209 /nfs/dbraw/zinc/53/02/09/604530209.db2.gz MODRKVLRINJLPN-ZYHUDNBSSA-N -1 0 336.348 0.398 20 50 ECGDRM C[C@@H](NC(=O)[O-])C(=O)NNc1c(F)cc(C(=O)NC2CC2)cc1F ZINC000825185355 604582975 /nfs/dbraw/zinc/58/29/75/604582975.db2.gz CPAMRHQAGNEZET-ZCFIWIBFSA-N -1 0 342.302 0.956 20 50 ECGDRM COc1cc(OC)cc(C(=O)NNC(=O)NC2CN(C(=O)[O-])C2)c1 ZINC000829211381 604602077 /nfs/dbraw/zinc/60/20/77/604602077.db2.gz RGPHEOXVWXKALQ-UHFFFAOYSA-N -1 0 338.320 0.010 20 50 ECGDRM O=C([O-])N1CC(NC(=O)NNC(=O)Cc2c[nH]c3ccccc23)C1 ZINC000831552213 604609889 /nfs/dbraw/zinc/60/98/89/604609889.db2.gz DLGDRKVZNDLVDJ-UHFFFAOYSA-N -1 0 331.332 0.403 20 50 ECGDRM CC(=NNC(=O)[C@@H]1COc2ccccc2O1)c1cn(CC(=O)[O-])nn1 ZINC000825798671 604780788 /nfs/dbraw/zinc/78/07/88/604780788.db2.gz RLMLGWBVTQARIU-ZDUSSCGKSA-N -1 0 345.315 0.043 20 50 ECGDRM O=C(CCc1ccccc1)NNC(=O)C[C@H]1CN(C(=O)[O-])CCO1 ZINC000831438185 604801867 /nfs/dbraw/zinc/80/18/67/604801867.db2.gz ZJJPLTZDNSZWHX-ZDUSSCGKSA-N -1 0 335.360 0.536 20 50 ECGDRM O=C([O-])N1CCCc2cccc(C=NNC(=O)[C@@H]3COCCO3)c21 ZINC000831736825 604828134 /nfs/dbraw/zinc/82/81/34/604828134.db2.gz VZUFVODQNMVJFH-ZDUSSCGKSA-N -1 0 333.344 0.983 20 50 ECGDRM CN(C)N(C(=O)C1CCC(C(=O)[O-])CC1)[C@H]1CCS(=O)(=O)C1 ZINC000833689668 605147495 /nfs/dbraw/zinc/14/74/95/605147495.db2.gz NZWWSCHSYNJYEL-MCIGGMRASA-N -1 0 332.422 0.370 20 50 ECGDRM O=C([O-])NNC(=O)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000832749055 605189101 /nfs/dbraw/zinc/18/91/01/605189101.db2.gz ZUMJKZZUVZEBMQ-UHFFFAOYSA-N -1 0 341.799 0.944 20 50 ECGDRM CC(C)OC[C@H](C(=O)[O-])N(C)CC(=O)NNC(=O)c1cccs1 ZINC000833504699 605240541 /nfs/dbraw/zinc/24/05/41/605240541.db2.gz FGRVMRIDVWUETM-SNVBAGLBSA-N -1 0 343.405 0.319 20 50 ECGDRM CC(C)(C)n1ncc2c1nc(NNC(=O)CCNC(=O)[O-])[nH]c2=O ZINC000823875641 605287269 /nfs/dbraw/zinc/28/72/69/605287269.db2.gz CTTDILBOELGVOG-UHFFFAOYSA-N -1 0 337.340 0.388 20 50 ECGDRM O=C(CCc1ccccc1)NNC(=O)CO[C@H]1CCCN(C(=O)[O-])C1 ZINC000831436006 605287341 /nfs/dbraw/zinc/28/73/41/605287341.db2.gz FOIKLWJSNPATFH-AWEZNQCLSA-N -1 0 349.387 0.926 20 50 ECGDRM O=C([O-])N1CCO[C@@H](C(=O)NNc2ccc(Br)nc2)C1 ZINC000831742711 605305669 /nfs/dbraw/zinc/30/56/69/605305669.db2.gz OAYDCZRDIZXTFQ-MRVPVSSYSA-N -1 0 345.153 0.666 20 50 ECGDRM O=C([O-])NC[C@@H]1CCCN1CC(=O)NNC(=O)c1cccs1 ZINC000834220069 605341681 /nfs/dbraw/zinc/34/16/81/605341681.db2.gz JCFPQEVUUKAFRO-VIFPVBQESA-N -1 0 326.378 0.241 20 50 ECGDRM O=C([O-])N1CC[C@@H](CNC(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)C1 ZINC000834031077 605381045 /nfs/dbraw/zinc/38/10/45/605381045.db2.gz XBDDNAZKGNPHOF-GWCFXTLKSA-N -1 0 348.359 0.320 20 50 ECGDRM O=C([O-])NCC(=O)NN=Cc1c[nH]nc1-c1ccc2c(c1)OCO2 ZINC000834199608 605386670 /nfs/dbraw/zinc/38/66/70/605386670.db2.gz DRMMQFJCENILEX-UHFFFAOYSA-N -1 0 331.288 0.523 20 50 ECGDRM O=C([O-])NCC(=O)NCC(=O)NNc1ccc(Br)cc1 ZINC000834199097 605393344 /nfs/dbraw/zinc/39/33/44/605393344.db2.gz UKYOFYLYTWXIND-UHFFFAOYSA-N -1 0 345.153 0.276 20 50 ECGDRM O=C([O-])NCC(=O)NCC(=O)NNc1ccc([N+](=O)[O-])cc1Cl ZINC000834197845 605393609 /nfs/dbraw/zinc/39/36/09/605393609.db2.gz BVKYBIDLNKPNCI-UHFFFAOYSA-N -1 0 345.699 0.075 20 50 ECGDRM Cc1nn(CC(C)C)c(C)c1CCC(=O)NNC(=O)CNC(=O)[O-] ZINC000833919564 605453688 /nfs/dbraw/zinc/45/36/88/605453688.db2.gz KZUORMNWCNRGSC-UHFFFAOYSA-N -1 0 339.396 0.504 20 50 ECGDRM O=C([O-])NCC(=O)NNC(=O)COc1ccc(Cl)c(Cl)c1 ZINC000834202139 605460890 /nfs/dbraw/zinc/46/08/90/605460890.db2.gz PZRULRGPCKFJQU-UHFFFAOYSA-N -1 0 336.131 0.787 20 50 ECGDRM O=C([O-])NCC(=O)NNC(=O)c1cc(Br)ccc1F ZINC000834203134 605471537 /nfs/dbraw/zinc/47/15/37/605471537.db2.gz INHUEFAGTNKFCD-UHFFFAOYSA-N -1 0 334.101 0.617 20 50 ECGDRM CCc1nn(C)cc1NC(=O)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833678095 605482989 /nfs/dbraw/zinc/48/29/89/605482989.db2.gz LDZHXAVUBJFNDO-UHFFFAOYSA-N -1 0 331.332 0.763 20 50 ECGDRM CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)NNC(=O)CNC(=O)[O-] ZINC000833789719 605523877 /nfs/dbraw/zinc/52/38/77/605523877.db2.gz NJDVBOZWUMSNCV-MWLCHTKSSA-N -1 0 330.385 0.426 20 50 ECGDRM O=C([O-])NCC(=O)NNC(=O)N[C@@H]1C[C@@H]1c1c(F)cccc1Cl ZINC000834202467 605524601 /nfs/dbraw/zinc/52/46/01/605524601.db2.gz UYKBEBFSBUJXED-IMTBSYHQSA-N -1 0 344.730 0.933 20 50 ECGDRM N#Cc1cc(Cl)nc(NNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[O-])c1 ZINC000833970092 605544920 /nfs/dbraw/zinc/54/49/20/605544920.db2.gz IKPISYGQNHTRPT-SFYZADRCSA-N -1 0 325.712 0.163 20 50 ECGDRM NC(=O)C[C@H](NC(=O)[O-])C(=O)NNc1ccccc1C(F)(F)F ZINC000833982331 605667281 /nfs/dbraw/zinc/66/72/81/605667281.db2.gz LNFNBZSYASQUKM-QMMMGPOBSA-N -1 0 334.254 0.660 20 50 ECGDRM CC(C)(CNC(=O)NNc1cccc(C(=O)[O-])c1)NS(C)(=O)=O ZINC000833459532 605743248 /nfs/dbraw/zinc/74/32/48/605743248.db2.gz ZQQOSLATWCEKLE-UHFFFAOYSA-N -1 0 344.393 0.339 20 50 ECGDRM O=C([O-])NCCC(=O)NN=C1C(=O)Nc2cc3c(cc21)OCCCO3 ZINC000834227847 605750123 /nfs/dbraw/zinc/75/01/23/605750123.db2.gz PFUVFCJVXBYTGX-UHFFFAOYSA-N -1 0 348.315 0.278 20 50 ECGDRM O=C([O-])NCCCC(=O)NNC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21 ZINC000834231477 605824587 /nfs/dbraw/zinc/82/45/87/605824587.db2.gz LTRDJCBUHXEQMV-AXFHLTTASA-N -1 0 328.369 0.322 20 50 ECGDRM O=C([O-])NCCCC(=O)NNC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2 ZINC000834232806 605825469 /nfs/dbraw/zinc/82/54/69/605825469.db2.gz YPUZVXUPGBHHDT-JLLWLGSASA-N -1 0 340.380 0.322 20 50 ECGDRM O=C([O-])NCCC(=O)NNC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F ZINC000834227170 605844872 /nfs/dbraw/zinc/84/48/72/605844872.db2.gz MQFOFZIIHOFYAY-PSASIEDQSA-N -1 0 327.287 0.873 20 50 ECGDRM Cn1ncc2c1nc(NNC(=O)[C@]1(C)CCCCN1C(=O)[O-])[nH]c2=O ZINC000833962518 605870074 /nfs/dbraw/zinc/87/00/74/605870074.db2.gz WUDMEUCTYPNRNZ-AWEZNQCLSA-N -1 0 349.351 0.435 20 50 ECGDRM O=C([O-])NCCCC(=O)NNC(=O)c1cccc(-n2cncn2)c1 ZINC000834229775 605973507 /nfs/dbraw/zinc/97/35/07/605973507.db2.gz IKYGFCDRCLHKNB-UHFFFAOYSA-N -1 0 332.320 0.076 20 50 ECGDRM O=C([O-])NCCCC(=O)NNC(=O)COc1cccc(Cl)c1 ZINC000834231510 605979688 /nfs/dbraw/zinc/97/96/88/605979688.db2.gz PNNDAWXSVVFNBR-UHFFFAOYSA-N -1 0 329.740 0.914 20 50 ECGDRM CN([N-]C(=O)c1c(Cl)cc(-c2nn[nH]n2)cc1Cl)C(N)=O ZINC000826004079 609394879 /nfs/dbraw/zinc/39/48/79/609394879.db2.gz HVRPPISBHBRBOP-UHFFFAOYSA-N -1 0 330.135 0.829 20 50 ECGDRM Cc1c(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NCC(=O)[O-])cc(C#N)n1C ZINC000832853694 601096143 /nfs/dbraw/zinc/09/61/43/601096143.db2.gz TXWYTHQNTMGXLI-SUWUYWEISA-N -1 0 344.327 0.245 20 50 ECGDRM O=C([O-])[C@H]1CCC[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2)C1 ZINC000833114429 601184527 /nfs/dbraw/zinc/18/45/27/601184527.db2.gz WBWASXPOUCJWNY-STQMWFEESA-N -1 0 348.355 0.882 20 50 ECGDRM O=C([O-])c1cc(C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)ccn1 ZINC000833149091 601242692 /nfs/dbraw/zinc/24/26/92/601242692.db2.gz DKRYKYKZKVSJGI-ZDUSSCGKSA-N -1 0 343.295 0.381 20 50 ECGDRM 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