smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(F)cc(C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1O ZINC000177256672 442321134 /nfs/dbraw/zinc/32/11/34/442321134.db2.gz BUZXXFGVOYSVCQ-SJCJKPOMSA-N 1 1 336.407 1.886 10 10 EDCEMO COc1cc(O)c(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1OC ZINC000180655200 442643559 /nfs/dbraw/zinc/64/35/59/442643559.db2.gz YGMRQKWPRURRRM-HIFRSBDPSA-N 1 1 336.432 1.562 10 10 EDCEMO COc1cc(O)c(C[N@@H+]2CCO[C@H](Cn3cc(C)cn3)C2)cc1OC ZINC000160183625 441863779 /nfs/dbraw/zinc/86/37/79/441863779.db2.gz ORMPMXRJHGCJMA-HNNXBMFYSA-N 1 1 347.415 1.815 10 10 EDCEMO COc1cc(O)c(C[N@H+]2CCO[C@H](Cn3cc(C)cn3)C2)cc1OC ZINC000160183625 441863782 /nfs/dbraw/zinc/86/37/82/441863782.db2.gz ORMPMXRJHGCJMA-HNNXBMFYSA-N 1 1 347.415 1.815 10 10 EDCEMO C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000177233932 534318032 /nfs/dbraw/zinc/31/80/32/534318032.db2.gz QRAAWZHQQJBPGZ-QAPCUYQASA-N 1 1 346.475 1.615 10 10 EDCEMO CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1O ZINC000246300619 249307839 /nfs/dbraw/zinc/30/78/39/249307839.db2.gz BUZXXFGVOYSVCQ-SJKOYZFVSA-N 1 1 336.407 1.886 10 10 EDCEMO CC[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@H+]1CCOC ZINC000181096709 442680131 /nfs/dbraw/zinc/68/01/31/442680131.db2.gz CFNUBAYAWQZMBR-ZKKXHLJNSA-N 1 1 334.416 1.680 10 10 EDCEMO CC[C@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000155532351 442405522 /nfs/dbraw/zinc/40/55/22/442405522.db2.gz DVBSJWQWMCBYAH-KRWDZBQOSA-N 1 1 334.464 1.351 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@]3(O)CCCC[C@H]3C2)cc1 ZINC000247491912 249317223 /nfs/dbraw/zinc/31/72/23/249317223.db2.gz ZPTSVIUIMCNJLQ-FXAWDEMLSA-N 1 1 345.487 1.996 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(c3cc[nH]n3)CC2)cc1 ZINC000195505819 443025699 /nfs/dbraw/zinc/02/56/99/443025699.db2.gz BFTOJHLDIODGNM-UHFFFAOYSA-N 1 1 341.459 1.972 10 10 EDCEMO COc1cc(O)c(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010754 536856498 /nfs/dbraw/zinc/85/64/98/536856498.db2.gz YGMRQKWPRURRRM-UKRRQHHQSA-N 1 1 336.432 1.562 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000173315876 529780842 /nfs/dbraw/zinc/78/08/42/529780842.db2.gz TWGZYOSPDJOOGA-SFHVURJKSA-N 1 1 341.459 1.939 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000173315876 529780843 /nfs/dbraw/zinc/78/08/43/529780843.db2.gz TWGZYOSPDJOOGA-SFHVURJKSA-N 1 1 341.459 1.939 10 10 EDCEMO CN(C)c1ccc(CN(C)C(=O)CN2CC[N@H+]3CCCC[C@H]3C2)cc1 ZINC000248334912 442887304 /nfs/dbraw/zinc/88/73/04/442887304.db2.gz GITJPJZGKAGKIK-IBGZPJMESA-N 1 1 344.503 1.881 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@@H](n3cncn3)C2)cc1 ZINC000105898417 529780878 /nfs/dbraw/zinc/78/08/78/529780878.db2.gz XUVHDOODOHTATK-QGZVFWFLSA-N 1 1 342.447 1.297 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@@H](n3cncn3)C2)cc1 ZINC000105898417 529780879 /nfs/dbraw/zinc/78/08/79/529780879.db2.gz XUVHDOODOHTATK-QGZVFWFLSA-N 1 1 342.447 1.297 10 10 EDCEMO CN(C)C(=O)[C@H]1CCC[N@@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000248092265 442881893 /nfs/dbraw/zinc/88/18/93/442881893.db2.gz YEFFYZDUSYGSKU-QGZVFWFLSA-N 1 1 346.475 1.264 10 10 EDCEMO CN(C)C(=O)[C@H]1CCC[N@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000248092265 442881898 /nfs/dbraw/zinc/88/18/98/442881898.db2.gz YEFFYZDUSYGSKU-QGZVFWFLSA-N 1 1 346.475 1.264 10 10 EDCEMO C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1[NH+]1CCOCC1 ZINC000177233969 534317514 /nfs/dbraw/zinc/31/75/14/534317514.db2.gz QRAAWZHQQJBPGZ-CRAIPNDOSA-N 1 1 346.475 1.615 10 10 EDCEMO Cc1cnn(C[C@H]2C[N@H+](Cc3cc4c(cc3O)OCO4)CCO2)c1 ZINC000112071923 237119847 /nfs/dbraw/zinc/11/98/47/237119847.db2.gz PRJIWRJFWWYNKI-CQSZACIVSA-N 1 1 331.372 1.527 10 10 EDCEMO Cc1cnn(C[C@H]2C[N@@H+](Cc3cc4c(cc3O)OCO4)CCO2)c1 ZINC000112071923 237119860 /nfs/dbraw/zinc/11/98/60/237119860.db2.gz PRJIWRJFWWYNKI-CQSZACIVSA-N 1 1 331.372 1.527 10 10 EDCEMO C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000180825480 442663192 /nfs/dbraw/zinc/66/31/92/442663192.db2.gz NPBCHQGCZFBYDE-YTRREALPSA-N 1 1 332.400 1.290 10 10 EDCEMO COc1ccc(N2CCC[N@@H+](C[C@H](O)CN3CCCC3=O)CC2)cc1 ZINC000111684638 534002677 /nfs/dbraw/zinc/00/26/77/534002677.db2.gz WWWRUUJWYSWDOX-KRWDZBQOSA-N 1 1 347.459 1.191 10 10 EDCEMO C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc3c(cc2O)OCO3)CC1 ZINC000121146723 442182272 /nfs/dbraw/zinc/18/22/72/442182272.db2.gz LYDTYINHVWCOSB-ZDUSSCGKSA-N 1 1 336.432 1.646 10 10 EDCEMO CCOCC[N@@H+]1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@H]1CC ZINC000182460193 442769929 /nfs/dbraw/zinc/76/99/29/442769929.db2.gz ZXXPWFWSPCUACR-CQSZACIVSA-N 1 1 336.432 1.979 10 10 EDCEMO CCOCC[N@H+]1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@H]1CC ZINC000182460193 442769934 /nfs/dbraw/zinc/76/99/34/442769934.db2.gz ZXXPWFWSPCUACR-CQSZACIVSA-N 1 1 336.432 1.979 10 10 EDCEMO NC(=O)C[C@@]1(O)CCC[N@@H+](Cc2ccc(N3CCCCC3)cc2)C1 ZINC000818180023 593677893 /nfs/dbraw/zinc/67/78/93/593677893.db2.gz PMFPFKHWTUNWQJ-IBGZPJMESA-N 1 1 331.460 1.879 10 10 EDCEMO COCC[N@@H+]1CCN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000105832716 532963537 /nfs/dbraw/zinc/96/35/37/532963537.db2.gz BXYVRTKTUWIZNR-MRXNPFEDSA-N 1 1 348.491 1.021 10 10 EDCEMO COCC[N@H+]1CCN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000105832716 532963541 /nfs/dbraw/zinc/96/35/41/532963541.db2.gz BXYVRTKTUWIZNR-MRXNPFEDSA-N 1 1 348.491 1.021 10 10 EDCEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000172081279 442407691 /nfs/dbraw/zinc/40/76/91/442407691.db2.gz YITMKBHHDYHNPC-QFBILLFUSA-N 1 1 344.503 1.880 10 10 EDCEMO CCOCC[N@@H+]1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1C ZINC000181095945 699134625 /nfs/dbraw/zinc/13/46/25/699134625.db2.gz NBRDCUJDRJDXKL-DYLGSBMWSA-N 1 1 334.416 1.680 10 10 EDCEMO CCOCC[N@H+]1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1C ZINC000181095945 699134626 /nfs/dbraw/zinc/13/46/26/699134626.db2.gz NBRDCUJDRJDXKL-DYLGSBMWSA-N 1 1 334.416 1.680 10 10 EDCEMO C[C@H](O)C[N@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000245791589 710613110 /nfs/dbraw/zinc/61/31/10/710613110.db2.gz WGACVTZPMINLJM-IRXDYDNUSA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@H](O)CN1CC[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000245791589 710613115 /nfs/dbraw/zinc/61/31/15/710613115.db2.gz WGACVTZPMINLJM-IRXDYDNUSA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@H](O)CN1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000245791589 710613117 /nfs/dbraw/zinc/61/31/17/710613117.db2.gz WGACVTZPMINLJM-IRXDYDNUSA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@H](O)C[N@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000245791595 710612977 /nfs/dbraw/zinc/61/29/77/710612977.db2.gz WGACVTZPMINLJM-SJORKVTESA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@H](O)CN1CC[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000245791595 710612980 /nfs/dbraw/zinc/61/29/80/710612980.db2.gz WGACVTZPMINLJM-SJORKVTESA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@H](O)CN1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000245791595 710612983 /nfs/dbraw/zinc/61/29/83/710612983.db2.gz WGACVTZPMINLJM-SJORKVTESA-N 1 1 333.476 1.410 10 10 EDCEMO Cc1ccc(O)c(C[NH+]2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)c1 ZINC000121063614 442172780 /nfs/dbraw/zinc/17/27/80/442172780.db2.gz ZABHDVQAGYQOSA-IBGZPJMESA-N 1 1 347.503 1.927 10 10 EDCEMO COc1cc(Cl)cc(C[N@H+]2CC[C@@H](N3CCOCC3)C2)c1O ZINC000184682126 443058578 /nfs/dbraw/zinc/05/85/78/443058578.db2.gz MNMVYWUSOLMSGS-CQSZACIVSA-N 1 1 326.824 1.961 10 10 EDCEMO COc1ccc(N2CCC[N@@H+](C[C@@H](O)CN3CCCC3=O)CC2)cc1 ZINC000247651754 536672988 /nfs/dbraw/zinc/67/29/88/536672988.db2.gz WWWRUUJWYSWDOX-QGZVFWFLSA-N 1 1 347.459 1.191 10 10 EDCEMO c1cnn(C[C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)c1 ZINC000122218825 596240708 /nfs/dbraw/zinc/24/07/08/596240708.db2.gz AXMYNWGRJFAWDB-IBGZPJMESA-N 1 1 342.443 1.621 10 10 EDCEMO c1cnn(C[C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)c1 ZINC000122218825 596240710 /nfs/dbraw/zinc/24/07/10/596240710.db2.gz AXMYNWGRJFAWDB-IBGZPJMESA-N 1 1 342.443 1.621 10 10 EDCEMO CC[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1C[C@@H](C)O ZINC000173270152 442637100 /nfs/dbraw/zinc/63/71/00/442637100.db2.gz RJMHPBGBTDQRSV-WBVHZDCISA-N 1 1 348.491 1.739 10 10 EDCEMO C[C@@H](O)C[N@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000120610505 596605574 /nfs/dbraw/zinc/60/55/74/596605574.db2.gz WGACVTZPMINLJM-DLBZAZTESA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@@H](O)CN1CC[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000120610505 596605576 /nfs/dbraw/zinc/60/55/76/596605576.db2.gz WGACVTZPMINLJM-DLBZAZTESA-N 1 1 333.476 1.410 10 10 EDCEMO C[C@@H](O)CN1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000120610505 596605580 /nfs/dbraw/zinc/60/55/80/596605580.db2.gz WGACVTZPMINLJM-DLBZAZTESA-N 1 1 333.476 1.410 10 10 EDCEMO COCC[N@@H+]1CCN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000117398088 441873128 /nfs/dbraw/zinc/87/31/28/441873128.db2.gz PXDITHPAOAFDCS-OAHLLOKOSA-N 1 1 334.464 1.615 10 10 EDCEMO COCC[N@H+]1CCN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000117398088 441873133 /nfs/dbraw/zinc/87/31/33/441873133.db2.gz PXDITHPAOAFDCS-OAHLLOKOSA-N 1 1 334.464 1.615 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 ZINC000140480525 491018058 /nfs/dbraw/zinc/01/80/58/491018058.db2.gz ZPTSVIUIMCNJLQ-XLIONFOSSA-N 1 1 345.487 1.996 10 10 EDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000247491919 249317206 /nfs/dbraw/zinc/31/72/06/249317206.db2.gz ZPTSVIUIMCNJLQ-PXNSSMCTSA-N 1 1 345.487 1.996 10 10 EDCEMO CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1O ZINC000177256654 442321151 /nfs/dbraw/zinc/32/11/51/442321151.db2.gz BUZXXFGVOYSVCQ-PXAZEXFGSA-N 1 1 336.407 1.886 10 10 EDCEMO C[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1[NH+]1CCOCC1 ZINC000177233989 237374973 /nfs/dbraw/zinc/37/49/73/237374973.db2.gz QRAAWZHQQJBPGZ-MAUKXSAKSA-N 1 1 346.475 1.615 10 10 EDCEMO COc1cccc(C[NH+]2CCN([C@H](C)c3nc(C)no3)CC2)c1O ZINC000121312847 442202457 /nfs/dbraw/zinc/20/24/57/442202457.db2.gz ABFLWQYVKIYMHT-GFCCVEGCSA-N 1 1 332.404 1.971 10 10 EDCEMO COCC[N@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000120808341 596726466 /nfs/dbraw/zinc/72/64/66/596726466.db2.gz AQFWDZYGRFQRFT-QGZVFWFLSA-N 1 1 333.476 1.676 10 10 EDCEMO COCCN1CC[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000120808341 596726471 /nfs/dbraw/zinc/72/64/71/596726471.db2.gz AQFWDZYGRFQRFT-QGZVFWFLSA-N 1 1 333.476 1.676 10 10 EDCEMO COCCN1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000120808341 596726475 /nfs/dbraw/zinc/72/64/75/596726475.db2.gz AQFWDZYGRFQRFT-QGZVFWFLSA-N 1 1 333.476 1.676 10 10 EDCEMO COc1ccc(O)c(C[N@H+]2CCCN(Cc3noc(C)n3)CC2)c1 ZINC000183395078 442927722 /nfs/dbraw/zinc/92/77/22/442927722.db2.gz FCMXYBLMSVIAQY-UHFFFAOYSA-N 1 1 332.404 1.800 10 10 EDCEMO C[C@@H]1C[C@@H](C)C[C@H](C)[N@H+]1C[C@@H]1SC(=S)N(C2=NCCN2)C1=O ZINC000255973375 244054811 /nfs/dbraw/zinc/05/48/11/244054811.db2.gz GBGCKHIHKBAUFI-YFKTTZPYSA-N 1 1 340.518 1.683 10 10 EDCEMO Oc1ccc(Cl)cc1C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000120482919 596540072 /nfs/dbraw/zinc/54/00/72/596540072.db2.gz 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