smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@@H]2c3cccc4c3c(cn4CO)C[C@@H]2[N@@H+](C)C1 ZINC000006266283 371889180 /nfs/dbraw/zinc/88/91/80/371889180.db2.gz ZRSYFDQOVJPDJB-XFJVYGCCSA-N 1 1 270.376 2.571 40 10 CFCBMO Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@H](CO)C1 ZINC000012147831 371947657 /nfs/dbraw/zinc/94/76/57/371947657.db2.gz JAWARLOOLMLEGO-AWEZNQCLSA-N 1 1 292.398 2.549 40 10 CFCBMO N#[N+]CC(=O)[C@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000005568088 304849464 /nfs/dbraw/zinc/84/94/64/304849464.db2.gz NOPIJYBBZPUPHE-HOTGVXAUSA-N 1 1 264.284 2.523 40 10 CFCBMO N#[N+]CC(=O)[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000005568083 534974232 /nfs/dbraw/zinc/97/42/32/534974232.db2.gz NOPIJYBBZPUPHE-HZPDHXFCSA-N 1 1 264.284 2.523 40 10 CFCBMO Nc1ccc(OC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000096526692 347702015 /nfs/dbraw/zinc/70/20/15/347702015.db2.gz TZQRDGBYUMWAIM-XJKSGUPXSA-N 1 1 260.381 2.912 40 10 CFCBMO Cc1ccc(O)c(C[N@@H+](CCO)Cc2cccs2)c1 ZINC000013997534 372057052 /nfs/dbraw/zinc/05/70/52/372057052.db2.gz SLZZVCMSQYHBKW-UHFFFAOYSA-N 1 1 277.389 2.757 40 10 CFCBMO Cc1ccc([C@H]2O[C@@]2(C(=O)C[N+]#N)c2ccccc2)cc1 ZINC000005568089 539341216 /nfs/dbraw/zinc/34/12/16/539341216.db2.gz ZVOZVRJWLRUPSR-IAGOWNOFSA-N 1 1 278.311 2.832 40 10 CFCBMO CCC[C@H](C(=O)c1ccc(O)c(O)c1)[NH+]1CCCC1 ZINC000013682135 372041320 /nfs/dbraw/zinc/04/13/20/372041320.db2.gz KKTUFJIEHNEGDF-GFCCVEGCSA-N 1 1 263.337 2.545 40 10 in-vitro CFCBMO N#[N+]CC(=O)[C@@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000005568086 534974006 /nfs/dbraw/zinc/97/40/06/534974006.db2.gz NOPIJYBBZPUPHE-JKSUJKDBSA-N 1 1 264.284 2.523 40 10 CFCBMO Oc1cc2c(cc1O)[C@@H](c1ccccc1Cl)[NH2+]CC2 ZINC000019691267 372180714 /nfs/dbraw/zinc/18/07/14/372180714.db2.gz IHZGTTDTUCVMNX-OAHLLOKOSA-N 1 1 275.735 2.986 40 10 CFCBMO [NH3+]Cc1ccc(N2CCN(Cc3cccs3)CC2)cc1 ZINC000020266047 372237758 /nfs/dbraw/zinc/23/77/58/372237758.db2.gz QHQVAJMPMODGEB-UHFFFAOYSA-N 1 1 287.432 2.529 40 10 CFCBMO Cc1ccc([C@H]2O[C@]2(C(=O)C[N+]#N)c2ccccc2)cc1 ZINC000005568094 539341953 /nfs/dbraw/zinc/34/19/53/539341953.db2.gz ZVOZVRJWLRUPSR-SJORKVTESA-N 1 1 278.311 2.832 40 10 CFCBMO CN(C)c1ccc(C[NH2+]Cc2ccn(C(F)F)n2)cc1 ZINC000256050340 522210385 /nfs/dbraw/zinc/21/03/85/522210385.db2.gz DRHFGYALRSMDGF-UHFFFAOYSA-N 1 1 280.322 2.634 40 10 CFCBMO Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@H](CO)C1 ZINC000019567140 372173168 /nfs/dbraw/zinc/17/31/68/372173168.db2.gz QSNMPFLRYLQLEJ-INIZCTEOSA-N 1 1 288.435 2.718 40 10 CFCBMO CN(C)c1ccc(C[NH2+]Cc2ccn(CC(F)F)n2)cc1 ZINC000256053393 190004851 /nfs/dbraw/zinc/00/48/51/190004851.db2.gz RGGYCYCGOKFTFN-UHFFFAOYSA-N 1 1 294.349 2.504 40 10 CFCBMO Nc1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 ZINC000115051647 376103700 /nfs/dbraw/zinc/10/37/00/376103700.db2.gz TZQRDGBYUMWAIM-CJNGLKHVSA-N 1 1 260.381 2.912 40 10 CFCBMO CCC[C@@H](C(=O)c1ccc(O)c(O)c1)[NH+]1CCCC1 ZINC000013682138 372041938 /nfs/dbraw/zinc/04/19/38/372041938.db2.gz KKTUFJIEHNEGDF-LBPRGKRZSA-N 1 1 263.337 2.545 40 10 in-vitro CFCBMO Oc1cc2c(cc1O)[C@H](c1ccccc1Cl)[NH2+]CC2 ZINC000019691265 296590861 /nfs/dbraw/zinc/59/08/61/296590861.db2.gz IHZGTTDTUCVMNX-HNNXBMFYSA-N 1 1 275.735 2.986 40 10 CFCBMO Cc1ccc([C@@H]2O[C@@]2(C(=O)C[N+]#N)c2ccccc2)cc1 ZINC000005568092 539340896 /nfs/dbraw/zinc/34/08/96/539340896.db2.gz ZVOZVRJWLRUPSR-DLBZAZTESA-N 1 1 278.311 2.832 40 10 CFCBMO Cc1ccc([C@@H]2O[C@]2(C(=O)C[N+]#N)c2ccccc2)cc1 ZINC000005568095 170114540 /nfs/dbraw/zinc/11/45/40/170114540.db2.gz ZVOZVRJWLRUPSR-IRXDYDNUSA-N 1 1 278.311 2.832 40 10 CFCBMO Cc1cc(C[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000196077207 524699060 /nfs/dbraw/zinc/69/90/60/524699060.db2.gz BHEBNOYXOZAOJU-UHFFFAOYSA-N 1 1 270.376 2.926 40 10 CFCBMO Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@@H](CO)C1 ZINC000019567137 372174293 /nfs/dbraw/zinc/17/42/93/372174293.db2.gz QSNMPFLRYLQLEJ-MRXNPFEDSA-N 1 1 288.435 2.718 40 10 CFCBMO CC(C)Cn1ccc(C[NH2+]Cc2ccc(N(C)C)cc2)n1 ZINC000256054947 190005634 /nfs/dbraw/zinc/00/56/34/190005634.db2.gz YLQCDBSSZPGAMX-UHFFFAOYSA-N 1 1 286.423 2.895 40 10 CFCBMO C[C@H]1C[C@@H]2c3cccc4c3c(cn4CO)C[C@@H]2[N@@H+](C)C1 ZINC000006268336 371888745 /nfs/dbraw/zinc/88/87/45/371888745.db2.gz ZRSYFDQOVJPDJB-PEYYIBSZSA-N 1 1 270.376 2.571 40 10 CFCBMO C[C@@H]1C[C@H]2c3cccc4c3c(cn4CO)C[C@@H]2[N@@H+](C)C1 ZINC000006266351 371888879 /nfs/dbraw/zinc/88/88/79/371888879.db2.gz ZRSYFDQOVJPDJB-WPGHFRTFSA-N 1 1 270.376 2.571 40 10 CFCBMO O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCO)c21 ZINC000005812029 170142382 /nfs/dbraw/zinc/14/23/82/170142382.db2.gz HARZMLUWPOFDHZ-UHFFFAOYSA-N 1 1 283.287 2.700 40 10 CFCBMO O=C1/C(=C/c2ccco2)SC(=S)N1C[NH+]1CCCC1 ZINC000059474376 393624892 /nfs/dbraw/zinc/62/48/92/393624892.db2.gz UDWKGHQGHQRADL-FLIBITNWSA-N 1 1 294.401 2.534 40 10 CFCBMO N#[N+]CC(=O)[C@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000005568087 170114625 /nfs/dbraw/zinc/11/46/25/170114625.db2.gz NOPIJYBBZPUPHE-CVEARBPZSA-N 1 1 264.284 2.523 40 10 CFCBMO Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@@H](CO)C1 ZINC000012147830 371947928 /nfs/dbraw/zinc/94/79/28/371947928.db2.gz JAWARLOOLMLEGO-CQSZACIVSA-N 1 1 292.398 2.549 40 10 CFCBMO Oc1ccc(OCc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000031961998 372423940 /nfs/dbraw/zinc/42/39/40/372423940.db2.gz ISVXNHIOWVMNSM-UHFFFAOYSA-N 1 1 299.370 2.803 40 10 CFCBMO CC(C)n1ccc(C[NH2+]Cc2ccc(N(C)C)cc2)n1 ZINC000256052552 520002764 /nfs/dbraw/zinc/00/27/64/520002764.db2.gz NUHYYYLLAUMTHI-UHFFFAOYSA-N 1 1 272.396 2.820 40 10 CFCBMO c1cc([C@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)n[nH]1 ZINC000257321994 190033482 /nfs/dbraw/zinc/03/34/82/190033482.db2.gz WEFKGISXFIAWPJ-INIZCTEOSA-N 1 1 296.418 2.999 40 10 CFCBMO c1cc([C@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)[nH]n1 ZINC000257321994 190033483 /nfs/dbraw/zinc/03/34/83/190033483.db2.gz WEFKGISXFIAWPJ-INIZCTEOSA-N 1 1 296.418 2.999 40 10 CFCBMO c1cc([C@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)[nH]n1 ZINC000257321994 190033484 /nfs/dbraw/zinc/03/34/84/190033484.db2.gz WEFKGISXFIAWPJ-INIZCTEOSA-N 1 1 296.418 2.999 40 10 CFCBMO CCCn1ccc(C[NH2+]Cc2ccc(N(C)C)cc2)n1 ZINC000256049742 521655906 /nfs/dbraw/zinc/65/59/06/521655906.db2.gz BFYQKNJKBBZOQX-UHFFFAOYSA-N 1 1 272.396 2.649 40 10 CFCBMO Nc1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000096526694 347702322 /nfs/dbraw/zinc/70/23/22/347702322.db2.gz TZQRDGBYUMWAIM-CZUORRHYSA-N 1 1 260.381 2.912 40 10 CFCBMO c1cc([C@@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)n[nH]1 ZINC000257321995 190033221 /nfs/dbraw/zinc/03/32/21/190033221.db2.gz WEFKGISXFIAWPJ-MRXNPFEDSA-N 1 1 296.418 2.999 40 10 CFCBMO c1cc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)[nH]n1 ZINC000257321995 190033222 /nfs/dbraw/zinc/03/32/22/190033222.db2.gz WEFKGISXFIAWPJ-MRXNPFEDSA-N 1 1 296.418 2.999 40 10 CFCBMO c1cc([C@@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)[nH]n1 ZINC000257321995 190033223 /nfs/dbraw/zinc/03/32/23/190033223.db2.gz WEFKGISXFIAWPJ-MRXNPFEDSA-N 1 1 296.418 2.999 40 10 CFCBMO Nc1ccc(OC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 ZINC000115051645 376103441 /nfs/dbraw/zinc/10/34/41/376103441.db2.gz TZQRDGBYUMWAIM-BBRMVZONSA-N 1 1 260.381 2.912 40 10 CFCBMO Cc1cc(Nc2ccc(N)cc2)nc(N2CCCC2)[nH+]1 ZINC000217508002 382786808 /nfs/dbraw/zinc/78/68/08/382786808.db2.gz HSKACNVOWFZPOZ-UHFFFAOYSA-N 1 1 269.352 2.711 40 10 CFCBMO CCN(CC)c1ccc(CNCC[NH+](CC)CC)cc1 ZINC000021516969 171313318 /nfs/dbraw/zinc/31/33/18/171313318.db2.gz OGADNXIXBSQYTG-UHFFFAOYSA-N 1 1 277.456 2.964 40 10 CFCBMO c1ccc(CN2Cc3ccc(N4CC[NH2+]CC4)cc3C2)cc1 ZINC000009873791 346225658 /nfs/dbraw/zinc/22/56/58/346225658.db2.gz MHBNQCJBKZSCEC-UHFFFAOYSA-N 1 1 293.414 2.612 40 10 CFCBMO C[C@H]1C[C@H]2c3cccc4c3c(cn4CO)C[C@@H]2[N@@H+](C)C1 ZINC000001575225 371682984 /nfs/dbraw/zinc/68/29/84/371682984.db2.gz ZRSYFDQOVJPDJB-PJODQICGSA-N 1 1 270.376 2.571 40 10 CFCBMO