smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@H]2CN(C(=O)NCc3ccc(N4CC=CC4)cc3)CCO2)n[nH]1 ZINC000175571314 524976884 /nfs/dbraw/zinc/97/68/84/524976884.db2.gz WPHDVLSGPXQMJM-QGZVFWFLSA-N 0 1 368.441 1.772 10 10 FDCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)CN1CCCC1=O ZINC000076118448 671423095 /nfs/dbraw/zinc/42/30/95/671423095.db2.gz QGIXZUFXWBHFIN-CQSZACIVSA-N 0 1 371.275 1.960 10 10 FDCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)CN1CCCC1=O ZINC000076118448 671423096 /nfs/dbraw/zinc/42/30/96/671423096.db2.gz QGIXZUFXWBHFIN-CQSZACIVSA-N 0 1 371.275 1.960 10 10 FDCEMN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@H](N3CCOCC3)C2)cc1 ZINC000173925829 524484095 /nfs/dbraw/zinc/48/40/95/524484095.db2.gz VDQRFCULSXEOOQ-IBGZPJMESA-N 0 1 360.502 1.118 10 10 FDCEMN CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CCN1C[C@@H](C)O ZINC000106103626 525589398 /nfs/dbraw/zinc/58/93/98/525589398.db2.gz RGZPXSIIEMVBAR-AEFFLSMTSA-N 0 1 362.518 1.146 10 10 FDCEMN CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CCN1CCOC ZINC000106115385 525606253 /nfs/dbraw/zinc/60/62/53/525606253.db2.gz KZPACZICPYEIKJ-GOSISDBHSA-N 0 1 362.518 1.411 10 10 FDCEMN CCOc1ccc(O)c(CN2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045003 524832714 /nfs/dbraw/zinc/83/27/14/524832714.db2.gz SYPPWDUHWKVGQG-MRXNPFEDSA-N 0 1 354.472 1.791 10 10 FDCEMN C[C@@H]1CN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177236845 525260486 /nfs/dbraw/zinc/26/04/86/525260486.db2.gz POACWZDJTSRVSJ-XLIONFOSSA-N 0 1 374.529 1.364 10 10 FDCEMN COc1cccc(CN2CCN(C[C@@H](O)COc3ccccc3)CC2)c1O ZINC000122705770 524595337 /nfs/dbraw/zinc/59/53/37/524595337.db2.gz PDZCIGVMCVKRQS-GOSISDBHSA-N 0 1 372.465 1.958 10 10 FDCEMN CCN1CCN(c2ccc(CNC(=O)C[C@H](O)C(C)C)cc2F)CC1 ZINC000159344066 524647809 /nfs/dbraw/zinc/64/78/09/524647809.db2.gz QUQOMBPTNGFJIN-SFHVURJKSA-N 0 1 351.466 1.991 10 10 FDCEMN COc1ccc(O)c(CN2CCN(C[C@@H](O)COc3ccccc3)CC2)c1 ZINC000180132720 525665347 /nfs/dbraw/zinc/66/53/47/525665347.db2.gz DNBNUMPUGJSMFC-GOSISDBHSA-N 0 1 372.465 1.958 10 10 FDCEMN Cc1nc([C@H]2CN(C(=O)NCc3ccc(N(C)C)c(F)c3)CCO2)n[nH]1 ZINC000175466066 524965784 /nfs/dbraw/zinc/96/57/84/524965784.db2.gz HXZZSAWEYPSRTA-OAHLLOKOSA-N 0 1 362.409 1.601 10 10 FDCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)CN1CCCC1=O ZINC000076118447 671423171 /nfs/dbraw/zinc/42/31/71/671423171.db2.gz QGIXZUFXWBHFIN-AWEZNQCLSA-N 0 1 371.275 1.960 10 10 FDCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)CN1CCCC1=O ZINC000076118447 671423174 /nfs/dbraw/zinc/42/31/74/671423174.db2.gz QGIXZUFXWBHFIN-AWEZNQCLSA-N 0 1 371.275 1.960 10 10 FDCEMN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000059534635 205281632 /nfs/dbraw/zinc/28/16/32/205281632.db2.gz BCYCGPLQJJKANW-ZROIWOOFSA-N 0 1 356.334 1.959 10 10 FDCEMN C[C@@H](O)CN1CCN(C(=O)NCCCSc2nccs2)C[C@H]1C ZINC000186440006 672272565 /nfs/dbraw/zinc/27/25/65/672272565.db2.gz OYVWEFNAIFRWRW-CHWSQXEVSA-N 0 1 358.533 1.722 10 10 FDCEMN CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 ZINC000010121487 207294882 /nfs/dbraw/zinc/29/48/82/207294882.db2.gz IROOOSMZFCPZRV-UHFFFAOYSA-N 0 1 354.384 1.069 10 10 FDCEMN CCOc1ccc(O)c(CN2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045002 524832521 /nfs/dbraw/zinc/83/25/21/524832521.db2.gz SYPPWDUHWKVGQG-INIZCTEOSA-N 0 1 354.472 1.791 10 10 FDCEMN CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CCN1C[C@@H](C)O ZINC000106103625 525588712 /nfs/dbraw/zinc/58/87/12/525588712.db2.gz RGZPXSIIEMVBAR-SJLPKXTDSA-N 0 1 362.518 1.146 10 10 FDCEMN CN(C)c1ccc(CNC(=O)CN2CCC(Cn3cccn3)CC2)cc1 ZINC000106184822 525657295 /nfs/dbraw/zinc/65/72/95/525657295.db2.gz YWVQUGOMSCNIGM-UHFFFAOYSA-N 0 1 355.486 1.978 10 10 FDCEMN CC[C@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1C[C@@H](C)O ZINC000121555489 524291370 /nfs/dbraw/zinc/29/13/70/524291370.db2.gz RMZKTEJTKGUOCD-OLZOCXBDSA-N 0 1 353.419 1.893 10 10 FDCEMN CN(C)c1ccc(CNC(=O)CN2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000106174945 525651559 /nfs/dbraw/zinc/65/15/59/525651559.db2.gz RQHQUKWMMMSURX-KRWDZBQOSA-N 0 1 356.474 1.373 10 10 FDCEMN C[C@@H]1CN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493794 536966305 /nfs/dbraw/zinc/96/63/05/536966305.db2.gz POACWZDJTSRVSJ-YLJYHZDGSA-N 0 1 374.529 1.364 10 10 FDCEMN CC(C)CN1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)CCN2C ZINC000012373802 207367234 /nfs/dbraw/zinc/36/72/34/207367234.db2.gz HFOBIXXOVZCXCG-GOSISDBHSA-N 0 1 358.486 1.142 10 10 FDCEMN Cc1nc([C@@H]2CN(C(=O)NCc3ccc(N(C)C)c(F)c3)CCO2)n[nH]1 ZINC000175466050 524967009 /nfs/dbraw/zinc/96/70/09/524967009.db2.gz HXZZSAWEYPSRTA-HNNXBMFYSA-N 0 1 362.409 1.601 10 10 FDCEMN CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CCN1CCOC ZINC000106115387 525605130 /nfs/dbraw/zinc/60/51/30/525605130.db2.gz KZPACZICPYEIKJ-SFHVURJKSA-N 0 1 362.518 1.411 10 10 FDCEMN CCOc1cccc(CN2CCN(c3ccc4nncn4n3)CC2)c1O ZINC000120482286 526079351 /nfs/dbraw/zinc/07/93/51/526079351.db2.gz BVFHQRIRGHTAPI-UHFFFAOYSA-N 0 1 354.414 1.551 10 10 FDCEMN Cc1nc([C@H]2CN(C(=O)NCc3ccc(N4CCCC4)cc3)CCO2)n[nH]1 ZINC000175399037 524958309 /nfs/dbraw/zinc/95/83/09/524958309.db2.gz SADOEDCEQTWNMX-QGZVFWFLSA-N 0 1 370.457 1.996 10 10 FDCEMN CCc1nc([C@@H]2CN(C(=O)NCc3ccc(N(C)C)cc3)CCO2)n[nH]1 ZINC000130040277 525716382 /nfs/dbraw/zinc/71/63/82/525716382.db2.gz VPHVDTQPYCJWRE-HNNXBMFYSA-N 0 1 358.446 1.716 10 10 FDCEMN C[C@H]1CN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493782 536966610 /nfs/dbraw/zinc/96/66/10/536966610.db2.gz POACWZDJTSRVSJ-FXAWDEMLSA-N 0 1 374.529 1.364 10 10 FDCEMN COc1cccc(CN2CCN(c3nc(C)nc4c3cnn4C)CC2)c1O ZINC000093273342 524974237 /nfs/dbraw/zinc/97/42/37/524974237.db2.gz RDNLFONYASKPDB-UHFFFAOYSA-N 0 1 368.441 1.708 10 10 FDCEMN C[C@@H](O)CN1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC000185800380 536217913 /nfs/dbraw/zinc/21/79/13/536217913.db2.gz UAHMLZNWWQIKFT-ZIAGYGMSSA-N 0 1 352.454 1.488 10 10 FDCEMN CCOc1ccc(O)c(CN2CCN(c3ccc4nncn4n3)CC2)c1 ZINC000120504835 526088918 /nfs/dbraw/zinc/08/89/18/526088918.db2.gz XAPAEHHOPLYKCG-UHFFFAOYSA-N 0 1 354.414 1.551 10 10 FDCEMN COc1ccc(O)c(CN2CCN(C[C@H](O)COc3ccccc3)CC2)c1 ZINC000180132706 525666200 /nfs/dbraw/zinc/66/62/00/525666200.db2.gz DNBNUMPUGJSMFC-SFHVURJKSA-N 0 1 372.465 1.958 10 10 FDCEMN CCOc1cccc(CN2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1O ZINC000092044828 524833974 /nfs/dbraw/zinc/83/39/74/524833974.db2.gz ATDIYKCGYBPTCX-HNNXBMFYSA-N 0 1 354.472 1.791 10 10 FDCEMN CC[C@@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1C[C@H](C)O ZINC000245944049 672475013 /nfs/dbraw/zinc/47/50/13/672475013.db2.gz RMZKTEJTKGUOCD-QWHCGFSZSA-N 0 1 353.419 1.893 10 10 FDCEMN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@@H](N3CCOCC3)C2)cc1 ZINC000173925838 524484223 /nfs/dbraw/zinc/48/42/23/524484223.db2.gz VDQRFCULSXEOOQ-LJQANCHMSA-N 0 1 360.502 1.118 10 10 FDCEMN Cc1nc([C@@H]2CN(C(=O)NCc3ccc4c(c3)CCCN4C)CCO2)n[nH]1 ZINC000175466685 524966698 /nfs/dbraw/zinc/96/66/98/524966698.db2.gz JCDNGJOGJHPKPB-KRWDZBQOSA-N 0 1 370.457 1.779 10 10 FDCEMN C[C@H](O)CN1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000248630460 672536190 /nfs/dbraw/zinc/53/61/90/672536190.db2.gz OYVWEFNAIFRWRW-STQMWFEESA-N 0 1 358.533 1.722 10 10 FDCEMN CC[C@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1C[C@H](C)O ZINC000245944052 672475320 /nfs/dbraw/zinc/47/53/20/672475320.db2.gz RMZKTEJTKGUOCD-STQMWFEESA-N 0 1 353.419 1.893 10 10 FDCEMN C[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177260814 525264322 /nfs/dbraw/zinc/26/43/22/525264322.db2.gz BWYVZOUUXJLVOP-LPHOPBHVSA-N 0 1 360.502 1.021 10 10 FDCEMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1 ZINC000008565464 263355748 /nfs/dbraw/zinc/35/57/48/263355748.db2.gz XKSSOQOSZIEVSV-ZSOIEALJSA-N 0 1 368.345 1.768 10 10 FDCEMN C[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177260798 525264581 /nfs/dbraw/zinc/26/45/81/525264581.db2.gz BWYVZOUUXJLVOP-APWZRJJASA-N 0 1 360.502 1.021 10 10 FDCEMN CN(C)c1ccc(CNC(=O)CN2CCC[C@@H](Cn3cncn3)C2)cc1 ZINC000106174948 525652404 /nfs/dbraw/zinc/65/24/04/525652404.db2.gz RQHQUKWMMMSURX-QGZVFWFLSA-N 0 1 356.474 1.373 10 10 FDCEMN C[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246302737 536921888 /nfs/dbraw/zinc/92/18/88/536921888.db2.gz BWYVZOUUXJLVOP-VQIMIIECSA-N 0 1 360.502 1.021 10 10 FDCEMN C[C@]1(O)C[C@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004654700 560199034 /nfs/dbraw/zinc/19/90/34/560199034.db2.gz WBICYHCOBLVBMM-HOGDKLEQSA-N 0 1 356.330 1.093 10 10 in-vitro FDCEMN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@H](c3cnn(C)c3)C2)cc1 ZINC000116313500 525130981 /nfs/dbraw/zinc/13/09/81/525130981.db2.gz NIOXFTRRSWGXSA-KRWDZBQOSA-N 0 1 355.486 1.934 10 10 FDCEMN C[C@H]1CN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177236859 525259961 /nfs/dbraw/zinc/25/99/61/525259961.db2.gz POACWZDJTSRVSJ-PXNSSMCTSA-N 0 1 374.529 1.364 10 10 FDCEMN C[C@@H](O)CN1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C[C@H]1C ZINC000185480473 536209657 /nfs/dbraw/zinc/20/96/57/536209657.db2.gz VBXACIUKJSHYSF-IAGOWNOFSA-N 0 1 360.502 1.883 10 10 FDCEMN C[C@H](O)CN1CCN(C(=O)NCCCSc2nccs2)C[C@H]1C ZINC000248630458 672536170 /nfs/dbraw/zinc/53/61/70/672536170.db2.gz OYVWEFNAIFRWRW-OLZOCXBDSA-N 0 1 358.533 1.722 10 10 FDCEMN Cc1nc2c(cnn2C)c(N2CCN(Cc3cc(F)ccc3O)CC2)n1 ZINC000180114862 525663507 /nfs/dbraw/zinc/66/35/07/525663507.db2.gz JAYAGQRUCZZCOQ-UHFFFAOYSA-N 0 1 356.405 1.839 10 10 FDCEMN Cc1nnc(CN(C)[C@H]2CN(Cc3ccc4c(c3)CCN4C)C[C@H]2O)o1 ZINC000328625601 571324688 /nfs/dbraw/zinc/32/46/88/571324688.db2.gz DIAXLPUFLVRURI-ZWKOTPCHSA-N 0 1 357.458 1.047 10 10 FDCEMN CC[C@@H](O)CN1CCN(c2ccc(/C=C/C(=O)OC)cc2[N+](=O)[O-])CC1 ZINC000118752850 525536913 /nfs/dbraw/zinc/53/69/13/525536913.db2.gz DJVKNJOBHJYWJM-KEDPEKRHSA-N 0 1 363.414 1.674 10 10 FDCEMN C[C@@]1(O)C[C@@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004654703 560199088 /nfs/dbraw/zinc/19/90/88/560199088.db2.gz WBICYHCOBLVBMM-ZRNGKTOUSA-N 0 1 356.330 1.093 10 10 in-vitro FDCEMN C[C@@]1(O)C[C@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004654701 560199125 /nfs/dbraw/zinc/19/91/25/560199125.db2.gz WBICYHCOBLVBMM-AYLIAGHASA-N 0 1 356.330 1.093 10 10 in-vitro FDCEMN CC[C@@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1C[C@@H](C)O ZINC000121555326 524292750 /nfs/dbraw/zinc/29/27/50/524292750.db2.gz RMZKTEJTKGUOCD-CHWSQXEVSA-N 0 1 353.419 1.893 10 10 FDCEMN CN(C)c1ccc(CN(C)C(=O)CN2CCC[C@@H](Cn3cncn3)C2)cc1 ZINC000106171291 525649684 /nfs/dbraw/zinc/64/96/84/525649684.db2.gz QDCNLXXUSNUBDE-GOSISDBHSA-N 0 1 370.501 1.715 10 10 FDCEMN COc1ccc(O)c(CN2CCN(c3nc(C)nc4c3cnn4C)CC2)c1 ZINC000180119878 525666040 /nfs/dbraw/zinc/66/60/40/525666040.db2.gz FUBMMBFRDLIVEG-UHFFFAOYSA-N 0 1 368.441 1.708 10 10 FDCEMN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@@H](c3cnn(C)c3)C2)cc1 ZINC000116313498 525132288 /nfs/dbraw/zinc/13/22/88/525132288.db2.gz NIOXFTRRSWGXSA-QGZVFWFLSA-N 0 1 355.486 1.934 10 10 FDCEMN COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc([N+](=O)[O-])c1O ZINC000040867522 208272330 /nfs/dbraw/zinc/27/23/30/208272330.db2.gz FEFXFQJGGKXAJH-YHYXMXQVSA-N 0 1 369.380 1.561 10 10 FDCEMN Cc1nnc(CN(C)[C@@H]2CN(Cc3ccc4c(c3)CCN4C)C[C@H]2O)o1 ZINC000328625600 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