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]1CCC[C@@](Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)([NH+](C)C)C1 ZINC001304984466 1068027032 /nfs/dbraw/zinc/02/70/32/1068027032.db2.gz REFUWKJOCHYHQP-HFZDXXHNSA-N 2 2 465.646 3.096 20 30 JGEDLP CC[C@H](C)c1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCSCC1 ZINC001305540007 1068808723 /nfs/dbraw/zinc/80/87/23/1068808723.db2.gz HMMCLUHJZHWMRD-FQEVSTJZSA-N 2 2 453.660 3.034 20 30 JGEDLP C[C@@H]1CCC[C@@](Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)([NH+](C)C)C1 ZINC001304984468 1068027321 /nfs/dbraw/zinc/02/73/21/1068027321.db2.gz REFUWKJOCHYHQP-QFQXNSOFSA-N 2 2 465.646 3.096 20 30 JGEDLP C[C@H](Cn1c(CC(C)(C)C)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C[NH+]1CCOCC1 ZINC001303759003 1068323495 /nfs/dbraw/zinc/32/34/95/1068323495.db2.gz MOSXKNIUIKMAEU-QFIPXVFZSA-N 2 2 479.673 3.029 20 30 JGEDLP CC[C@@H](C)c1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1CC[NH+]1CCSCC1 ZINC001305540008 1068808551 /nfs/dbraw/zinc/80/85/51/1068808551.db2.gz HMMCLUHJZHWMRD-HXUWFJFHSA-N 2 2 453.660 3.034 20 30 JGEDLP CC(C)CC[NH+]1CCC(Cn2c(-c3ccc(C#N)cc3)nnc2N(C)CC[NH+]2CCOCC2)CC1 ZINC001303089444 1067625099 /nfs/dbraw/zinc/62/50/99/1067625099.db2.gz AUIYZQCULBWIBN-UHFFFAOYSA-N 2 2 479.673 3.343 20 30 JGEDLP CC(C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001303278783 1067807639 /nfs/dbraw/zinc/80/76/39/1067807639.db2.gz PWXIKDPEIPTIGH-UHFFFAOYSA-N 2 2 474.613 3.093 20 30 JGEDLP CC(C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001303278783 1067807649 /nfs/dbraw/zinc/80/76/49/1067807649.db2.gz PWXIKDPEIPTIGH-UHFFFAOYSA-N 2 2 474.613 3.093 20 30 JGEDLP CC(C)Cc1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1C[N@H+](CC(C)C)CCO1 ZINC001302961468 1067532708 /nfs/dbraw/zinc/53/27/08/1067532708.db2.gz NGNIAMLPIPAXAI-RUZDIDTESA-N 2 2 479.673 3.027 20 30 JGEDLP CC(C)Cc1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C[C@H]1C[N@@H+](CC(C)C)CCO1 ZINC001302961468 1067532714 /nfs/dbraw/zinc/53/27/14/1067532714.db2.gz NGNIAMLPIPAXAI-RUZDIDTESA-N 2 2 479.673 3.027 20 30 JGEDLP C[C@H]1CCC[C@](Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)([NH+](C)C)C1 ZINC001304984467 1068027258 /nfs/dbraw/zinc/02/72/58/1068027258.db2.gz REFUWKJOCHYHQP-LVXARBLLSA-N 2 2 465.646 3.096 20 30 JGEDLP CN(CC[N@@H+]1CCOC(C)(C)C1)c1nnc(-c2ccc(C#N)cc2)n1CCCNc1cccc[nH+]1 ZINC001298727221 1064536500 /nfs/dbraw/zinc/53/65/00/1064536500.db2.gz DCLIGMXDHFDHLH-UHFFFAOYSA-N 2 2 474.613 3.261 20 30 JGEDLP CN(CC[N@H+]1CCOC(C)(C)C1)c1nnc(-c2ccc(C#N)cc2)n1CCCNc1cccc[nH+]1 ZINC001298727221 1064536515 /nfs/dbraw/zinc/53/65/15/1064536515.db2.gz DCLIGMXDHFDHLH-UHFFFAOYSA-N 2 2 474.613 3.261 20 30 JGEDLP CC(C)Cc1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC001302961473 1067532855 /nfs/dbraw/zinc/53/28/55/1067532855.db2.gz NGNIAMLPIPAXAI-VWLOTQADSA-N 2 2 479.673 3.027 20 30 JGEDLP CC(C)Cc1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C[C@@H]1C[N@@H+](CC(C)C)CCO1 ZINC001302961473 1067532862 /nfs/dbraw/zinc/53/28/62/1067532862.db2.gz NGNIAMLPIPAXAI-VWLOTQADSA-N 2 2 479.673 3.027 20 30 JGEDLP CC(C)[NH2+]C1CCN(c2nnc(COc3ccc(C#N)cc3)n2Cc2ccc(N(C)C)[nH+]c2)CC1 ZINC001303468129 1067987568 /nfs/dbraw/zinc/98/75/68/1067987568.db2.gz UGUURYSXWVTXOF-UHFFFAOYSA-N 2 2 474.613 3.205 20 30 JGEDLP CC[C@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305622699 1068911790 /nfs/dbraw/zinc/91/17/90/1068911790.db2.gz SNBLCELLMSVWBZ-FQEVSTJZSA-N 2 2 488.640 3.483 20 30 JGEDLP CC[C@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305622699 1068911798 /nfs/dbraw/zinc/91/17/98/1068911798.db2.gz SNBLCELLMSVWBZ-FQEVSTJZSA-N 2 2 488.640 3.483 20 30 JGEDLP C[C@@H]1CCC[C@](Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)([NH+](C)C)C1 ZINC001304984469 1068027134 /nfs/dbraw/zinc/02/71/34/1068027134.db2.gz REFUWKJOCHYHQP-RLWLMLJZSA-N 2 2 465.646 3.096 20 30 JGEDLP C[C@@H](Cn1c(CC(C)(C)C)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1)C[NH+]1CCOCC1 ZINC001303759002 1068323049 /nfs/dbraw/zinc/32/30/49/1068323049.db2.gz MOSXKNIUIKMAEU-JOCHJYFZSA-N 2 2 479.673 3.029 20 30 JGEDLP CC(C)CC[NH+]1CCC(Cn2c(-c3cccc(C#N)c3)nnc2N(C)CC[NH+]2CCOCC2)CC1 ZINC001303089468 1067625083 /nfs/dbraw/zinc/62/50/83/1067625083.db2.gz BUWBFJZUQDXGDE-UHFFFAOYSA-N 2 2 479.673 3.343 20 30 JGEDLP Cc1[nH+]ccn1CCCCn1c(-c2cccc(C#N)c2)nnc1N(C)CC[N@@H+]1CCOC(C)(C)C1 ZINC001304704308 1067776877 /nfs/dbraw/zinc/77/68/77/1067776877.db2.gz NIDHNGGNHUWHCC-UHFFFAOYSA-N 2 2 476.629 3.349 20 30 JGEDLP Cc1[nH+]ccn1CCCCn1c(-c2cccc(C#N)c2)nnc1N(C)CC[N@H+]1CCOC(C)(C)C1 ZINC001304704308 1067776882 /nfs/dbraw/zinc/77/68/82/1067776882.db2.gz NIDHNGGNHUWHCC-UHFFFAOYSA-N 2 2 476.629 3.349 20 30 JGEDLP CC[C@@H](C)[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305622708 1068912003 /nfs/dbraw/zinc/91/20/03/1068912003.db2.gz SNBLCELLMSVWBZ-HXUWFJFHSA-N 2 2 488.640 3.483 20 30 JGEDLP CC[C@@H](C)[N@@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCc2c(cc[nH+]c2N(C)C)C1 ZINC001305622708 1068912009 /nfs/dbraw/zinc/91/20/09/1068912009.db2.gz SNBLCELLMSVWBZ-HXUWFJFHSA-N 2 2 488.640 3.483 20 30 JGEDLP