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)(C)OC(=O)N1C[C@@H](O)[C@@H](C[NH2+]Cc2cc3c(cc2O)OCO3)C1 ZINC000702799353 884206482 /nfs/dbraw/zinc/20/64/82/884206482.db2.gz XKEAZJSCMBQVGP-GXTWGEPZSA-N 1 0 366.414 1.438 10 10 FDCERO Cc1ccc(C(=O)NC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c(O)c1O ZINC000182619316 535834829 /nfs/dbraw/zinc/83/48/29/535834829.db2.gz SJPOZTSNSFYHEI-INIZCTEOSA-N 1 0 356.422 1.555 10 10 FDCERO C[C@H]([NH2+]CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1CCCO1 ZINC000183174385 535935001 /nfs/dbraw/zinc/93/50/01/535935001.db2.gz XZKORKUBMNKIIJ-KSSFIOAISA-N 1 0 365.449 1.436 10 10 FDCERO CC[N@@H+](Cc1cc(Br)ccc1O)C[C@@H](O)CN1CCCC1=O ZINC000076118448 671423091 /nfs/dbraw/zinc/42/30/91/671423091.db2.gz QGIXZUFXWBHFIN-CQSZACIVSA-N 1 0 371.275 1.960 10 10 FDCERO COc1ccc(N2CCN(C(=O)CN3CCC[N@@H+](C4CC4)CC3)CC2)cc1 ZINC000061040977 522436534 /nfs/dbraw/zinc/43/65/34/522436534.db2.gz TUMFZZSZJFAOFE-UHFFFAOYSA-N 1 0 372.513 1.514 10 10 FDCERO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CC[C@H](N3CCOCC3)C2)cc1 ZINC000173925829 524484064 /nfs/dbraw/zinc/48/40/64/524484064.db2.gz VDQRFCULSXEOOQ-IBGZPJMESA-N 1 0 360.502 1.118 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@@H]3CCC[N@@H+]3C[C@@H]1C)cc2=O ZINC000113269707 524659402 /nfs/dbraw/zinc/65/94/02/524659402.db2.gz FODPGVGJCNJAQS-JSGCOSHPSA-N 1 0 359.430 1.280 10 10 FDCERO CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000106103626 525589376 /nfs/dbraw/zinc/58/93/76/525589376.db2.gz RGZPXSIIEMVBAR-AEFFLSMTSA-N 1 0 362.518 1.146 10 10 FDCERO CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1CCOC ZINC000106115385 525606237 /nfs/dbraw/zinc/60/62/37/525606237.db2.gz KZPACZICPYEIKJ-GOSISDBHSA-N 1 0 362.518 1.411 10 10 FDCERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3ccc4c(c3)CCN4C)CC(=O)N2C)cn1 ZINC000328623142 571324601 /nfs/dbraw/zinc/32/46/01/571324601.db2.gz IXTNNWPIPBMMKX-OXJNMPFZSA-N 1 0 353.470 1.722 10 10 FDCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045003 524832695 /nfs/dbraw/zinc/83/26/95/524832695.db2.gz SYPPWDUHWKVGQG-MRXNPFEDSA-N 1 0 354.472 1.791 10 10 FDCERO COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)C=[N+]=N)cc1OC ZINC000096295107 525156059 /nfs/dbraw/zinc/15/60/59/525156059.db2.gz VFSAFMHKSCDKRW-OAHLLOKOSA-O 1 0 354.386 1.924 10 10 FDCERO C[C@@H]1C[N@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177236845 525260465 /nfs/dbraw/zinc/26/04/65/525260465.db2.gz POACWZDJTSRVSJ-XLIONFOSSA-N 1 0 374.529 1.364 10 10 FDCERO COCCN1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000154688496 671926859 /nfs/dbraw/zinc/92/68/59/671926859.db2.gz WUYLDXXJQJEVQI-ZDUSSCGKSA-N 1 0 358.533 1.987 10 10 FDCERO C[NH+](C)[C@H]1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000170831900 672047098 /nfs/dbraw/zinc/04/70/98/672047098.db2.gz UXVNDTSICVDZSS-HNNXBMFYSA-N 1 0 350.438 1.508 10 10 FDCERO CN(C)c1ccc(CNC(=O)NC[C@@H](O)C[NH+]2CCCCC2)cc1F ZINC000195201394 672400306 /nfs/dbraw/zinc/40/03/06/672400306.db2.gz IQCYMEBSUXWIDD-OAHLLOKOSA-N 1 0 352.454 1.538 10 10 FDCERO COc1cccc(C[NH2+]C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1O ZINC000702849616 884265147 /nfs/dbraw/zinc/26/51/47/884265147.db2.gz DAXWOLLSGGTEFZ-ZIAGYGMSSA-N 1 0 352.431 1.718 10 10 FDCERO COc1cccc(C[NH+]2CCN(C[C@@H](O)COc3ccccc3)CC2)c1O ZINC000122705770 524595319 /nfs/dbraw/zinc/59/53/19/524595319.db2.gz PDZCIGVMCVKRQS-GOSISDBHSA-N 1 0 372.465 1.958 10 10 FDCERO CC[NH+]1CCN(c2ccc(CNC(=O)C[C@H](O)C(C)C)cc2F)CC1 ZINC000159344066 524647796 /nfs/dbraw/zinc/64/77/96/524647796.db2.gz QUQOMBPTNGFJIN-SFHVURJKSA-N 1 0 351.466 1.991 10 10 FDCERO COc1ccc(O)c(C[NH+]2CCN(C[C@@H](O)COc3ccccc3)CC2)c1 ZINC000180132720 525665330 /nfs/dbraw/zinc/66/53/30/525665330.db2.gz DNBNUMPUGJSMFC-GOSISDBHSA-N 1 0 372.465 1.958 10 10 FDCERO COc1ccc(O)c(C[NH2+]C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c1 ZINC000702849230 884263866 /nfs/dbraw/zinc/26/38/66/884263866.db2.gz BGZNLMCQBGBMGU-CJNGLKHVSA-N 1 0 352.431 1.718 10 10 FDCERO CC[N@@H+](Cc1cc(Br)ccc1O)C[C@H](O)CN1CCCC1=O ZINC000076118447 671423165 /nfs/dbraw/zinc/42/31/65/671423165.db2.gz QGIXZUFXWBHFIN-AWEZNQCLSA-N 1 0 371.275 1.960 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN(C)C[C@H]1CCC[N@@H+]1CC)cc2=O ZINC000177712424 525335001 /nfs/dbraw/zinc/33/50/01/525335001.db2.gz MFFMXMNTLBCURW-CQSZACIVSA-N 1 0 361.446 1.528 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H]3CCC[N@@H+]3C[C@H]1C)cc2=O ZINC000247000848 537066574 /nfs/dbraw/zinc/06/65/74/537066574.db2.gz FODPGVGJCNJAQS-TZMCWYRMSA-N 1 0 359.430 1.280 10 10 FDCERO C[NH+](C)Cc1ccc(N2CCN(C(=O)c3cccc(O)c3O)CC2)nc1 ZINC000193069687 537239201 /nfs/dbraw/zinc/23/92/01/537239201.db2.gz BJJIKXUACYUERK-UHFFFAOYSA-N 1 0 356.426 1.517 10 10 FDCERO COc1ccc(N2CCN(C(=O)CN3CC[N@@H+]4CCC[C@@H]4C3)CC2)cc1 ZINC000178631165 525454695 /nfs/dbraw/zinc/45/46/95/525454695.db2.gz KHOTZWHXNJECIL-GOSISDBHSA-N 1 0 358.486 1.124 10 10 FDCERO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@H]1C ZINC000186440006 672272558 /nfs/dbraw/zinc/27/25/58/672272558.db2.gz OYVWEFNAIFRWRW-CHWSQXEVSA-N 1 0 358.533 1.722 10 10 FDCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045002 524832501 /nfs/dbraw/zinc/83/25/01/524832501.db2.gz SYPPWDUHWKVGQG-INIZCTEOSA-N 1 0 354.472 1.791 10 10 FDCERO CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000106103625 525588694 /nfs/dbraw/zinc/58/86/94/525588694.db2.gz RGZPXSIIEMVBAR-SJLPKXTDSA-N 1 0 362.518 1.146 10 10 FDCERO CCc1nc([C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000129120589 525616061 /nfs/dbraw/zinc/61/60/61/525616061.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 0 357.458 1.777 10 10 FDCERO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(Cn3cccn3)CC2)cc1 ZINC000106184822 525657283 /nfs/dbraw/zinc/65/72/83/525657283.db2.gz YWVQUGOMSCNIGM-UHFFFAOYSA-N 1 0 355.486 1.978 10 10 FDCERO CN1CCc2cc(C[NH2+][C@@H]3CCCN(c4nccn(C)c4=O)C3)ccc21 ZINC000583616834 551377014 /nfs/dbraw/zinc/37/70/14/551377014.db2.gz WHSIBYZZVFCHOC-QGZVFWFLSA-N 1 0 353.470 1.531 10 10 FDCERO CN1CCc2cc(C[NH2+][C@H]3CCCN(c4nccn(C)c4=O)C3)ccc21 ZINC000583616833 551377262 /nfs/dbraw/zinc/37/72/62/551377262.db2.gz WHSIBYZZVFCHOC-KRWDZBQOSA-N 1 0 353.470 1.531 10 10 FDCERO COc1cc(CC[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000005998991 207124867 /nfs/dbraw/zinc/12/48/67/207124867.db2.gz BZIHGMVSUSMJCD-MRXNPFEDSA-N 1 0 363.410 1.989 10 10 FDCERO CC[C@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CC[N@@H+]1C[C@@H](C)O ZINC000121555489 524291349 /nfs/dbraw/zinc/29/13/49/524291349.db2.gz RMZKTEJTKGUOCD-OLZOCXBDSA-N 1 0 353.419 1.893 10 10 FDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000106174945 525651549 /nfs/dbraw/zinc/65/15/49/525651549.db2.gz RQHQUKWMMMSURX-KRWDZBQOSA-N 1 0 356.474 1.373 10 10 FDCERO C[C@@H]1C[N@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493794 536966300 /nfs/dbraw/zinc/96/63/00/536966300.db2.gz POACWZDJTSRVSJ-YLJYHZDGSA-N 1 0 374.529 1.364 10 10 FDCERO Cn1nccc1[C@H]1[C@H]([NH2+]Cc2ccc3c(c2)CCO3)CC(=O)N1C1CC1 ZINC000284706786 571336644 /nfs/dbraw/zinc/33/66/44/571336644.db2.gz ZDHFDJGBNONVKF-OXQOHEQNSA-N 1 0 352.438 1.949 10 10 FDCERO CC(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)CCN2C ZINC000012373802 207367221 /nfs/dbraw/zinc/36/72/21/207367221.db2.gz HFOBIXXOVZCXCG-GOSISDBHSA-N 1 0 358.486 1.142 10 10 FDCERO CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1CCOC ZINC000106115387 525605102 /nfs/dbraw/zinc/60/51/02/525605102.db2.gz KZPACZICPYEIKJ-SFHVURJKSA-N 1 0 362.518 1.411 10 10 FDCERO CCOc1cccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c1O ZINC000120482286 526079339 /nfs/dbraw/zinc/07/93/39/526079339.db2.gz BVFHQRIRGHTAPI-UHFFFAOYSA-N 1 0 354.414 1.551 10 10 FDCERO COc1ccc(N2CCCN(C(=O)NC[C@H]3CN(C)CCO3)CC2)cc1 ZINC000104797371 525438804 /nfs/dbraw/zinc/43/88/04/525438804.db2.gz ZUYODJVKGCHATI-SFHVURJKSA-N 1 0 362.474 1.248 10 10 FDCERO COc1cc(Br)cc(CN2CCO[C@H](C[NH+](C)C)C2)c1O ZINC000128114054 525505413 /nfs/dbraw/zinc/50/54/13/525505413.db2.gz OAABSDONSTUDCB-CYBMUJFWSA-N 1 0 359.264 1.926 10 10 FDCERO COc1cc(O)c(C[N@@H+]2CCCN(Cc3noc(C)n3)CC2)cc1OC ZINC000183395045 535971539 /nfs/dbraw/zinc/97/15/39/535971539.db2.gz ITQYDCMYVNAZJH-UHFFFAOYSA-N 1 0 362.430 1.809 10 10 FDCERO C[N@H+](Cc1cc2c(cc1O)OCO2)C1CCN(CCn2cccn2)CC1 ZINC000121232849 524195899 /nfs/dbraw/zinc/19/58/99/524195899.db2.gz ZOKCWOMRDAHWAP-UHFFFAOYSA-N 1 0 358.442 1.914 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN1CC[N@@H+]3CCCC[C@@H]3C1)cc2=O ZINC000172800821 524275464 /nfs/dbraw/zinc/27/54/64/524275464.db2.gz PRPURZNGLOWWIV-CQSZACIVSA-N 1 0 359.430 1.282 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H]3CCC[N@@H+]3C[C@H]1CC)cc2=O ZINC000175054230 524854025 /nfs/dbraw/zinc/85/40/25/524854025.db2.gz ZSVVNEIZTNKYPS-HUUCEWRRSA-N 1 0 373.457 1.670 10 10 FDCERO C[C@@H]([NH2+]CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1CCCO1 ZINC000183174395 535934545 /nfs/dbraw/zinc/93/45/45/535934545.db2.gz XZKORKUBMNKIIJ-KDOFPFPSSA-N 1 0 365.449 1.436 10 10 FDCERO C[C@H]1C[N@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493782 536966600 /nfs/dbraw/zinc/96/66/00/536966600.db2.gz POACWZDJTSRVSJ-FXAWDEMLSA-N 1 0 374.529 1.364 10 10 FDCERO COc1cccc(C[NH+]2CCN(c3nc(C)nc4c3cnn4C)CC2)c1O ZINC000093273342 524974223 /nfs/dbraw/zinc/97/42/23/524974223.db2.gz RDNLFONYASKPDB-UHFFFAOYSA-N 1 0 368.441 1.708 10 10 FDCERO O=C(NCCCSc1nccs1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000154649028 671926408 /nfs/dbraw/zinc/92/64/08/671926408.db2.gz PNUZODPDDWOBIM-CYBMUJFWSA-N 1 0 358.533 1.771 10 10 FDCERO COc1ccc(O)c(C[NH2+]C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1 ZINC000702849231 884262738 /nfs/dbraw/zinc/26/27/38/884262738.db2.gz BGZNLMCQBGBMGU-CZUORRHYSA-N 1 0 352.431 1.718 10 10 FDCERO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000112712091 524546351 /nfs/dbraw/zinc/54/63/51/524546351.db2.gz SNQYZTUUSLPFLZ-INIZCTEOSA-N 1 0 362.518 1.987 10 10 FDCERO COc1ccc(N2CCCN(C(=O)NC[C@@H]3CN(C)CCO3)CC2)cc1 ZINC000104797369 525439312 /nfs/dbraw/zinc/43/93/12/525439312.db2.gz ZUYODJVKGCHATI-GOSISDBHSA-N 1 0 362.474 1.248 10 10 FDCERO COc1ccc(O)c(C[NH+]2CCN(C[C@H](O)COc3ccccc3)CC2)c1 ZINC000180132706 525666188 /nfs/dbraw/zinc/66/61/88/525666188.db2.gz DNBNUMPUGJSMFC-SFHVURJKSA-N 1 0 372.465 1.958 10 10 FDCERO C[NH+](C)[C@@H]1CCN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC000170831905 525728818 /nfs/dbraw/zinc/72/88/18/525728818.db2.gz XMNUXWKFRBCACM-OAHLLOKOSA-N 1 0 364.465 1.632 10 10 FDCERO CCC[C@@H](C(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1)[NH+](C)C ZINC000190236863 537155775 /nfs/dbraw/zinc/15/57/75/537155775.db2.gz KXVVUAIRILJUFB-IBGZPJMESA-N 1 0 360.502 1.702 10 10 FDCERO CCOc1cccc(C[N@@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1O ZINC000092044828 524833948 /nfs/dbraw/zinc/83/39/48/524833948.db2.gz ATDIYKCGYBPTCX-HNNXBMFYSA-N 1 0 354.472 1.791 10 10 FDCERO C[C@@H]([NH2+]CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1CCCO1 ZINC000183174428 535934661 /nfs/dbraw/zinc/93/46/61/535934661.db2.gz XZKORKUBMNKIIJ-RDTXWAMCSA-N 1 0 365.449 1.436 10 10 FDCERO O=c1[nH]ccnc1N1CCC[C@H]([NH2+]Cc2ccc(N3CCOCC3)cc2)C1 ZINC000328628025 571208608 /nfs/dbraw/zinc/20/86/08/571208608.db2.gz GUMIMTYJSAXDQA-KRWDZBQOSA-N 1 0 369.469 1.777 10 10 FDCERO COc1cccc(C[NH2+]C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1O ZINC000702849615 884264849 /nfs/dbraw/zinc/26/48/49/884264849.db2.gz DAXWOLLSGGTEFZ-UONOGXRCSA-N 1 0 352.431 1.718 10 10 FDCERO O=C(NCCCSc1nccs1)NC[C@H](O)C[NH+]1CCCCC1 ZINC000154648908 671926364 /nfs/dbraw/zinc/92/63/64/671926364.db2.gz PNUZODPDDWOBIM-ZDUSSCGKSA-N 1 0 358.533 1.771 10 10 FDCERO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CC[C@@H](N3CCOCC3)C2)cc1 ZINC000173925838 524484203 /nfs/dbraw/zinc/48/42/03/524484203.db2.gz VDQRFCULSXEOOQ-LJQANCHMSA-N 1 0 360.502 1.118 10 10 FDCERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000112712092 524548579 /nfs/dbraw/zinc/54/85/79/524548579.db2.gz SNQYZTUUSLPFLZ-MRXNPFEDSA-N 1 0 362.518 1.987 10 10 FDCERO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000248630460 672536182 /nfs/dbraw/zinc/53/61/82/672536182.db2.gz OYVWEFNAIFRWRW-STQMWFEESA-N 1 0 358.533 1.722 10 10 FDCERO Cn1cc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)C[C@H]2CO)cn1 ZINC000376053283 785694390 /nfs/dbraw/zinc/69/43/90/785694390.db2.gz JPGVSPFZNWEFBS-ICSRJNTNSA-N 1 0 356.470 1.465 10 10 FDCERO COc1cc(Br)cc(CN2CCO[C@@H](C[NH+](C)C)C2)c1O ZINC000128114251 525506062 /nfs/dbraw/zinc/50/60/62/525506062.db2.gz OAABSDONSTUDCB-ZDUSSCGKSA-N 1 0 359.264 1.926 10 10 FDCERO CCC[C@H](C(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1)[NH+](C)C ZINC000190236883 537155956 /nfs/dbraw/zinc/15/59/56/537155956.db2.gz KXVVUAIRILJUFB-LJQANCHMSA-N 1 0 360.502 1.702 10 10 FDCERO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H]3CCC[N@@H+]3C[C@@H]1C)cc2=O ZINC000113269710 524660091 /nfs/dbraw/zinc/66/00/91/524660091.db2.gz FODPGVGJCNJAQS-GXTWGEPZSA-N 1 0 359.430 1.280 10 10 FDCERO O=C(/C=C/c1ccc(O)c(O)c1)NC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000181202993 525819800 /nfs/dbraw/zinc/81/98/00/525819800.db2.gz VPBYQFWRKFAYMM-IWHGQQBYSA-N 1 0 368.433 1.646 10 10 FDCERO C[C@H]1C[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177260814 525264299 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