smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCN(C)Cc1cccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000020779930 520642086 /nfs/dbraw/zinc/64/20/86/520642086.db2.gz BANOQSIWSFKICR-RUZDIDTESA-N 2 0 425.617 3.258 10 0 IGAERP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340472 557350628 /nfs/dbraw/zinc/35/06/28/557350628.db2.gz BBZJGJSJEPMJDK-AREMUKBSSA-N 2 0 432.612 3.432 10 0 IGAERP CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2ccncc2)CC3)CC1 ZINC000034755505 569586798 /nfs/dbraw/zinc/58/67/98/569586798.db2.gz UIRJPSZJDBJZMW-UHFFFAOYSA-N 2 0 434.519 3.113 10 0 IGAERP COc1ccc(C[N@H+](C)CCc2cn[nH]c2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012297810 524004589 /nfs/dbraw/zinc/00/45/89/524004589.db2.gz FFTDWYRZVQXJQL-JOCHJYFZSA-N 2 0 430.593 3.099 10 0 IGAERP O[C@@H](COc1ccccc1C[NH2+]Cc1cnc2ccccn12)C[N@@H+]1CCc2ccccc2C1 ZINC000012433686 527662238 /nfs/dbraw/zinc/66/22/38/527662238.db2.gz HJNDCYHUPYIOBM-RUZDIDTESA-N 2 0 442.563 3.422 10 0 IGAERP Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H]([NH3+])CCCC[NH3+])c(F)c3)oc2c1F ZINC000001862893 562925135 /nfs/dbraw/zinc/92/51/35/562925135.db2.gz WHWJKUICJXPKFQ-ZDUSSCGKSA-N 2 0 448.445 3.163 10 0 IGAERP COc1ccc(C[NH2+]Cc2[nH]nc3c2CCC3)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012304934 524073533 /nfs/dbraw/zinc/07/35/33/524073533.db2.gz MXYWPYOLKIRSDS-HXUWFJFHSA-N 2 0 442.604 3.203 10 0 IGAERP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCC1)[C@H]2O ZINC000022011078 525353868 /nfs/dbraw/zinc/35/38/68/525353868.db2.gz YKHDYPFPUAWBIW-DGUZSXLWSA-N 2 0 446.676 3.136 10 0 IGAERP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)NCc1ccc(F)cc1 ZINC000012482446 527125105 /nfs/dbraw/zinc/12/51/05/527125105.db2.gz MXALWOKWHWGFKN-PMACEKPBSA-N 2 0 428.552 3.274 10 0 IGAERP CCC[C@H]([NH2+][C@@H]1COc2ccccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1 ZINC000071341943 563162669 /nfs/dbraw/zinc/16/26/69/563162669.db2.gz BOFBOKLRCCXCOC-SFTDATJTSA-N 2 0 439.604 3.415 10 0 IGAERP COc1cc(C[N@H+](C)CCn2ccnc2C)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012301059 522351573 /nfs/dbraw/zinc/35/15/73/522351573.db2.gz YHPSBSMDAYHUPK-HSZRJFAPSA-N 2 0 444.620 3.338 10 0 IGAERP O=C(NCc1cccnc1)C1CC[NH+](C2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340474 557350471 /nfs/dbraw/zinc/35/04/71/557350471.db2.gz BBZJGJSJEPMJDK-SANMLTNESA-N 2 0 432.612 3.432 10 0 IGAERP CC[NH+](CC)CCN(C)Cc1cccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000020779927 520640617 /nfs/dbraw/zinc/64/06/17/520640617.db2.gz BANOQSIWSFKICR-VWLOTQADSA-N 2 0 425.617 3.258 10 0 IGAERP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH2+]Cc2ccc3nsnc3c2)cc1OC ZINC000012582543 520736702 /nfs/dbraw/zinc/73/67/02/520736702.db2.gz LMKLVLLNWJTSAL-SFHVURJKSA-N 2 0 430.574 3.071 10 0 IGAERP C[NH+](C)CCCN(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C(=O)c1cscn1 ZINC000012195243 524053242 /nfs/dbraw/zinc/05/32/42/524053242.db2.gz UVRMIFAKBNMURG-UHFFFAOYSA-N 2 0 426.630 3.416 10 0 IGAERP CC[N@@H+]1CC[C@H](CNC(=O)C2CC[NH+](C3CCN(Cc4ccccc4C)CC3)CC2)C1 ZINC000055060683 556733138 /nfs/dbraw/zinc/73/31/38/556733138.db2.gz REYJEWLALHABBD-JOCHJYFZSA-N 2 0 426.649 3.129 10 0 IGAERP C[NH+]1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CC[NH2+]CC4)cn3)cc2)CC1 ZINC000584904672 569289597 /nfs/dbraw/zinc/28/95/97/569289597.db2.gz BLFBSGVUERKSST-UHFFFAOYSA-N 2 0 432.572 3.065 10 0 in-vitro IGAERP CC[NH+](CC)C[C@@H](O)COc1ccc(C[NH2+]Cc2ccc3nsnc3c2)cc1OC ZINC000012582535 520723435 /nfs/dbraw/zinc/72/34/35/520723435.db2.gz LMKLVLLNWJTSAL-GOSISDBHSA-N 2 0 430.574 3.071 10 0 IGAERP COc1ccc(C[N@H+](C)CCc2cn[nH]c2)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012297809 524004145 /nfs/dbraw/zinc/00/41/45/524004145.db2.gz FFTDWYRZVQXJQL-QFIPXVFZSA-N 2 0 430.593 3.099 10 0 IGAERP CC[NH+]1CCN(c2nc3cc4c(cc3cc2C[NH2+][C@H]2CCOC(C)(C)C2)OCO4)CC1 ZINC000012210489 521701028 /nfs/dbraw/zinc/70/10/28/521701028.db2.gz SKNUUFOYEWOCMO-IBGZPJMESA-N 2 0 426.561 3.153 10 0 IGAERP O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1[NH+]1CCCC1)NCC[NH+]1CCCCC1 ZINC000012278735 526575385 /nfs/dbraw/zinc/57/53/85/526575385.db2.gz WFKOCYFYNCFUAO-LOSJGSFVSA-N 2 0 426.649 3.355 10 0 IGAERP COc1cc(C[N@H+](C)CCn2ccnc2C)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012301056 522352898 /nfs/dbraw/zinc/35/28/98/522352898.db2.gz YHPSBSMDAYHUPK-QHCPKHFHSA-N 2 0 444.620 3.338 10 0 IGAERP [NH3+]CCOc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000077285414 569293107 /nfs/dbraw/zinc/29/31/07/569293107.db2.gz MQASJEXGQFESBA-GOSISDBHSA-N 2 0 435.524 3.067 10 0 in-vitro IGAERP CC[NH+]1CCN(c2nc3cc4c(cc3cc2C[NH2+][C@@H]2CCOC(C)(C)C2)OCO4)CC1 ZINC000012210484 521700811 /nfs/dbraw/zinc/70/08/11/521700811.db2.gz SKNUUFOYEWOCMO-LJQANCHMSA-N 2 0 426.561 3.153 10 0 IGAERP C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](CC(C)(C)C)CC2)C1=O ZINC000014753979 524055840 /nfs/dbraw/zinc/05/58/40/524055840.db2.gz FQERLWKZUXNCMA-UHFFFAOYSA-N 2 0 428.621 3.326 10 0 IGAERP CCC[C@H]([NH2+][C@H]1COc2ccccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1 ZINC000071341941 563162623 /nfs/dbraw/zinc/16/26/23/563162623.db2.gz BOFBOKLRCCXCOC-RTWAWAEBSA-N 2 0 439.604 3.415 10 0 IGAERP CC[NH+](CC)C[C@H](O)COc1ccc(CN2CCC[N@@H+](C3CCCC3)CC2)cc1OC ZINC000020472718 520736771 /nfs/dbraw/zinc/73/67/71/520736771.db2.gz RRQYFMSNOCAUDG-QHCPKHFHSA-N 2 0 433.637 3.227 10 0 IGAERP COc1cc(C[NH+]2CCC(CCO)CC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012592124 522368769 /nfs/dbraw/zinc/36/87/69/522368769.db2.gz USHCMVHHZFZQBA-HSZRJFAPSA-N 2 0 434.621 3.295 10 0 IGAERP COc1cc(C[NH+]2CCC(CCO)CC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012592118 522369902 /nfs/dbraw/zinc/36/99/02/522369902.db2.gz USHCMVHHZFZQBA-QHCPKHFHSA-N 2 0 434.621 3.295 10 0 IGAERP CC[N@@H+]1CC[C@@H](CNC(=O)C2CC[NH+](C3CCN(Cc4ccccc4C)CC3)CC2)C1 ZINC000055060684 556733169 /nfs/dbraw/zinc/73/31/69/556733169.db2.gz REYJEWLALHABBD-QFIPXVFZSA-N 2 0 426.649 3.129 10 0 IGAERP Cc1cnc(C(=O)N(CCC[NH+](C)C)CC2CC[NH+](C3Cc4ccccc4C3)CC2)cn1 ZINC000012387658 525967391 /nfs/dbraw/zinc/96/73/91/525967391.db2.gz RHTTZYPZGGGMAL-UHFFFAOYSA-N 2 0 435.616 3.058 10 0 IGAERP COc1cc(C[NH2+]Cc2cnc3ccccn23)ccc1OC[C@@H](O)C[NH+]1CCCCCC1 ZINC000012298225 522471394 /nfs/dbraw/zinc/47/13/94/522471394.db2.gz KCNISCZVQRNOCZ-QFIPXVFZSA-N 2 0 438.572 3.248 10 0 IGAERP COc1ccc(C[NH2+]Cc2[nH]nc3c2CCC3)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012304932 524073215 /nfs/dbraw/zinc/07/32/15/524073215.db2.gz MXYWPYOLKIRSDS-FQEVSTJZSA-N 2 0 442.604 3.203 10 0 IGAERP [NH3+]CCOc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000077285418 569293163 /nfs/dbraw/zinc/29/31/63/569293163.db2.gz MQASJEXGQFESBA-SFHVURJKSA-N 2 0 435.524 3.067 10 0 in-vitro IGAERP COc1cc(C[NH2+]Cc2cnc3ccccn23)ccc1OC[C@H](O)C[NH+]1CCCCCC1 ZINC000012298226 522471246 /nfs/dbraw/zinc/47/12/46/522471246.db2.gz KCNISCZVQRNOCZ-JOCHJYFZSA-N 2 0 438.572 3.248 10 0 IGAERP O[C@H](COc1ccccc1C[NH2+]Cc1cnc2ccccn12)C[N@@H+]1CCc2ccccc2C1 ZINC000012433687 526293038 /nfs/dbraw/zinc/29/30/38/526293038.db2.gz HJNDCYHUPYIOBM-VWLOTQADSA-N 2 0 442.563 3.422 10 0 IGAERP CC[NH+](CC)C[C@@H](O)COc1ccc(CN2CCC[N@@H+](C3CCCC3)CC2)cc1OC ZINC000020472715 520723017 /nfs/dbraw/zinc/72/30/17/520723017.db2.gz RRQYFMSNOCAUDG-HSZRJFAPSA-N 2 0 433.637 3.227 10 0 IGAERP