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)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000022048455 518748060 /nfs/dbraw/zinc/74/80/60/518748060.db2.gz FWGHKOLIXLOLBU-XRYRHKQGSA-N 2 1 433.662 3.262 10 0 in-vitro IGAEMP CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000022048455 518748062 /nfs/dbraw/zinc/74/80/62/518748062.db2.gz FWGHKOLIXLOLBU-XRYRHKQGSA-N 2 1 433.662 3.262 10 0 in-vitro IGAEMP CC[NH+](CC)CCN(C)Cc1cccc(OC[C@H](O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000020779930 520642095 /nfs/dbraw/zinc/64/20/95/520642095.db2.gz BANOQSIWSFKICR-RUZDIDTESA-N 2 1 425.617 3.258 10 0 IGAEMP C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccncc2)CC3)CC1 ZINC000034755505 569586799 /nfs/dbraw/zinc/58/67/99/569586799.db2.gz UIRJPSZJDBJZMW-UHFFFAOYSA-N 2 1 434.519 3.113 10 0 IGAEMP COc1ccc(C[N@@H+](C)CCc2cn[nH]c2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012297810 524004591 /nfs/dbraw/zinc/00/45/91/524004591.db2.gz FFTDWYRZVQXJQL-JOCHJYFZSA-N 2 1 430.593 3.099 10 0 IGAEMP O[C@@H](COc1ccccc1C[NH2+]Cc1cnc2ccccn12)C[N@H+]1CCc2ccccc2C1 ZINC000012433686 527662239 /nfs/dbraw/zinc/66/22/39/527662239.db2.gz HJNDCYHUPYIOBM-RUZDIDTESA-N 2 1 442.563 3.422 10 0 IGAEMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](C)Cc4ccccn4)CC3)cc2)CC1 ZINC000012154354 521669744 /nfs/dbraw/zinc/66/97/44/521669744.db2.gz OZBGECFJHIKMHH-OAQYLSRUSA-N 2 1 435.616 3.049 10 0 IGAEMP COc1ccc(C[NH2+]Cc2cnc(C)cn2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012464079 524073648 /nfs/dbraw/zinc/07/36/48/524073648.db2.gz WQONPSOLXGRLHA-QFIPXVFZSA-N 2 1 428.577 3.089 10 0 IGAEMP CCn1ccnc1C[NH2+]Cc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012317146 523539165 /nfs/dbraw/zinc/53/91/65/523539165.db2.gz PXOVATNOZNVSLS-JOCHJYFZSA-N 2 1 438.572 3.073 10 0 IGAEMP CCn1ccnc1C[NH2+]Cc1ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012317146 523539174 /nfs/dbraw/zinc/53/91/74/523539174.db2.gz PXOVATNOZNVSLS-JOCHJYFZSA-N 2 1 438.572 3.073 10 0 IGAEMP COc1ccc(C[NH2+]Cc2cnc(C)cn2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012464082 524073173 /nfs/dbraw/zinc/07/31/73/524073173.db2.gz WQONPSOLXGRLHA-JOCHJYFZSA-N 2 1 428.577 3.089 10 0 IGAEMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](C)Cc4ccccn4)CC3)cc2)CC1 ZINC000012154351 521669603 /nfs/dbraw/zinc/66/96/03/521669603.db2.gz OZBGECFJHIKMHH-NRFANRHFSA-N 2 1 435.616 3.049 10 0 IGAEMP COc1cc(C[N@@H+](C)CCn2ccnc2C)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012301059 522351593 /nfs/dbraw/zinc/35/15/93/522351593.db2.gz YHPSBSMDAYHUPK-HSZRJFAPSA-N 2 1 444.620 3.338 10 0 IGAEMP COc1cc(C[N@H+](C)CCn2cc[nH+]c2C)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012301059 522351602 /nfs/dbraw/zinc/35/16/02/522351602.db2.gz YHPSBSMDAYHUPK-HSZRJFAPSA-N 3 1 444.620 3.338 10 0 IGAEMP COc1cc(C[N@@H+](C)CCn2cc[nH+]c2C)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012301059 522351611 /nfs/dbraw/zinc/35/16/11/522351611.db2.gz YHPSBSMDAYHUPK-HSZRJFAPSA-N 3 1 444.620 3.338 10 0 IGAEMP CCn1ccnc1C[NH2+]Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012317145 523538737 /nfs/dbraw/zinc/53/87/37/523538737.db2.gz PXOVATNOZNVSLS-QFIPXVFZSA-N 2 1 438.572 3.073 10 0 IGAEMP CCn1ccnc1C[NH2+]Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012317145 523538749 /nfs/dbraw/zinc/53/87/49/523538749.db2.gz PXOVATNOZNVSLS-QFIPXVFZSA-N 2 1 438.572 3.073 10 0 IGAEMP CC[NH+](CC)CCN(C)Cc1cccc(OC[C@@H](O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000020779927 520640633 /nfs/dbraw/zinc/64/06/33/520640633.db2.gz BANOQSIWSFKICR-VWLOTQADSA-N 2 1 425.617 3.258 10 0 IGAEMP CC[N@H+]1CC[C@H](CNC(=O)C2CC[NH+](C3CCN(Cc4ccccc4C)CC3)CC2)C1 ZINC000055060683 556733143 /nfs/dbraw/zinc/73/31/43/556733143.db2.gz REYJEWLALHABBD-JOCHJYFZSA-N 2 1 426.649 3.129 10 0 IGAEMP CC[N@@H+]1CC[C@H](CNC(=O)C2CC[NH+](C3CC[NH+](Cc4ccccc4C)CC3)CC2)C1 ZINC000055060683 556733145 /nfs/dbraw/zinc/73/31/45/556733145.db2.gz REYJEWLALHABBD-JOCHJYFZSA-N 3 1 426.649 3.129 10 0 IGAEMP CC[N@H+]1CC[C@H](CNC(=O)C2CC[NH+](C3CC[NH+](Cc4ccccc4C)CC3)CC2)C1 ZINC000055060683 556733150 /nfs/dbraw/zinc/73/31/50/556733150.db2.gz REYJEWLALHABBD-JOCHJYFZSA-N 3 1 426.649 3.129 10 0 IGAEMP COc1ccc(C[N@@H+](C)CCc2cn[nH]c2)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012297809 524004149 /nfs/dbraw/zinc/00/41/49/524004149.db2.gz FFTDWYRZVQXJQL-QFIPXVFZSA-N 2 1 430.593 3.099 10 0 IGAEMP C[NH+]1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)[C@H]3CCOC(C)(C)C3)CC2)CC1 ZINC000020211005 556998750 /nfs/dbraw/zinc/99/87/50/556998750.db2.gz HQLSGBHKCGIMKJ-QHCPKHFHSA-N 2 1 442.648 3.422 10 0 IGAEMP O=C(NCC[N@@H+]1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1 ZINC000065256363 569123373 /nfs/dbraw/zinc/12/33/73/569123373.db2.gz DQDUINPUGOLQAB-RUZDIDTESA-N 2 1 441.579 3.021 10 0 IGAEMP O=C(NCC[N@H+]1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1 ZINC000065256363 569123375 /nfs/dbraw/zinc/12/33/75/569123375.db2.gz DQDUINPUGOLQAB-RUZDIDTESA-N 2 1 441.579 3.021 10 0 IGAEMP COc1cc(C[N@@H+](C)CCn2ccnc2C)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012301056 522352908 /nfs/dbraw/zinc/35/29/08/522352908.db2.gz YHPSBSMDAYHUPK-QHCPKHFHSA-N 2 1 444.620 3.338 10 0 IGAEMP COc1cc(C[N@H+](C)CCn2cc[nH+]c2C)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012301056 522352919 /nfs/dbraw/zinc/35/29/19/522352919.db2.gz YHPSBSMDAYHUPK-QHCPKHFHSA-N 3 1 444.620 3.338 10 0 IGAEMP COc1cc(C[N@@H+](C)CCn2cc[nH+]c2C)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012301056 522352928 /nfs/dbraw/zinc/35/29/28/522352928.db2.gz YHPSBSMDAYHUPK-QHCPKHFHSA-N 3 1 444.620 3.338 10 0 IGAEMP O=C(NCC[N@@H+]1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@H](c3ccccc3)C2)n1 ZINC000065256362 569123332 /nfs/dbraw/zinc/12/33/32/569123332.db2.gz DQDUINPUGOLQAB-VWLOTQADSA-N 2 1 441.579 3.021 10 0 IGAEMP O=C(NCC[N@H+]1CCc2ccccc2C1)c1cccc(N2CC[NH2+][C@H](c3ccccc3)C2)n1 ZINC000065256362 569123333 /nfs/dbraw/zinc/12/33/33/569123333.db2.gz DQDUINPUGOLQAB-VWLOTQADSA-N 2 1 441.579 3.021 10 0 IGAEMP CC[NH+](CC)C[C@H](O)COc1ccc(CN2CCC[N@H+](C3CCCC3)CC2)cc1OC ZINC000020472718 520736780 /nfs/dbraw/zinc/73/67/80/520736780.db2.gz RRQYFMSNOCAUDG-QHCPKHFHSA-N 2 1 433.637 3.227 10 0 IGAEMP CC[N@H+]1CC[C@@H](CNC(=O)C2CC[NH+](C3CCN(Cc4ccccc4C)CC3)CC2)C1 ZINC000055060684 556733174 /nfs/dbraw/zinc/73/31/74/556733174.db2.gz REYJEWLALHABBD-QFIPXVFZSA-N 2 1 426.649 3.129 10 0 IGAEMP CC[N@@H+]1CC[C@@H](CNC(=O)C2CC[NH+](C3CC[NH+](Cc4ccccc4C)CC3)CC2)C1 ZINC000055060684 556733177 /nfs/dbraw/zinc/73/31/77/556733177.db2.gz REYJEWLALHABBD-QFIPXVFZSA-N 3 1 426.649 3.129 10 0 IGAEMP CC[N@H+]1CC[C@@H](CNC(=O)C2CC[NH+](C3CC[NH+](Cc4ccccc4C)CC3)CC2)C1 ZINC000055060684 556733182 /nfs/dbraw/zinc/73/31/82/556733182.db2.gz REYJEWLALHABBD-QFIPXVFZSA-N 3 1 426.649 3.129 10 0 IGAEMP CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000039034281 557629094 /nfs/dbraw/zinc/62/90/94/557629094.db2.gz FWGHKOLIXLOLBU-ITEKTMBMSA-N 2 1 433.662 3.262 10 0 in-vitro IGAEMP CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000039034281 557629098 /nfs/dbraw/zinc/62/90/98/557629098.db2.gz FWGHKOLIXLOLBU-ITEKTMBMSA-N 2 1 433.662 3.262 10 0 in-vitro IGAEMP O[C@H](COc1ccccc1C[NH2+]Cc1cnc2ccccn12)C[N@H+]1CCc2ccccc2C1 ZINC000012433687 526293045 /nfs/dbraw/zinc/29/30/45/526293045.db2.gz HJNDCYHUPYIOBM-VWLOTQADSA-N 2 1 442.563 3.422 10 0 IGAEMP C[NH+]1CCC([NH+]2CCC(CN(Cc3ccncc3)C(=O)[C@@H]3CCOC(C)(C)C3)CC2)CC1 ZINC000020210999 556998608 /nfs/dbraw/zinc/99/86/08/556998608.db2.gz HQLSGBHKCGIMKJ-HSZRJFAPSA-N 2 1 442.648 3.422 10 0 IGAEMP CC[NH+](CC)C[C@@H](O)COc1ccc(CN2CCC[N@H+](C3CCCC3)CC2)cc1OC ZINC000020472715 520723034 /nfs/dbraw/zinc/72/30/34/520723034.db2.gz RRQYFMSNOCAUDG-HSZRJFAPSA-N 2 1 433.637 3.227 10 0 IGAEMP