smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2nnc(-n3cccc3CNC3CC[NH+](Cc4ccccc4)CC3)s2)CC1 ZINC000021880790 523931347 /nfs/dbraw/zinc/93/13/47/523931347.db2.gz VPELZGGWRJAIIM-UHFFFAOYSA-N 1 3 451.644 2.835 50 0 JFAAHO C[NH+](C)CCCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000012042196 555894747 /nfs/dbraw/zinc/89/47/47/555894747.db2.gz UEYDFSGQQCQAGF-JTHBVZDNSA-N 1 3 451.055 2.711 50 0 JFAAHO CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048652 /nfs/dbraw/zinc/04/86/52/556048652.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 1 3 474.653 2.607 50 0 JFAAHO CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048658 /nfs/dbraw/zinc/04/86/58/556048658.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 1 3 474.653 2.607 50 0 JFAAHO CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3cnc[nH]3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048664 /nfs/dbraw/zinc/04/86/64/556048664.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 1 3 474.653 2.607 50 0 JFAAHO CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3cnc[nH]3)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048665 /nfs/dbraw/zinc/04/86/65/556048665.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 1 3 474.653 2.607 50 0 JFAAHO COC[C@@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@H](C)COC)cc2)cc1 ZINC000009562588 555363799 /nfs/dbraw/zinc/36/37/99/555363799.db2.gz JAZXMRIBLKFDDL-QZTJIDSGSA-N 1 3 458.559 2.605 50 0 JFAAHO C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911909 /nfs/dbraw/zinc/91/19/09/555911909.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 1 3 462.598 2.597 50 0 JFAAHO C[N@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911911 /nfs/dbraw/zinc/91/19/11/555911911.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 1 3 462.598 2.597 50 0 JFAAHO CC(C)C[C@H](CNC(=O)N[C@H](C[N@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846868 569698914 /nfs/dbraw/zinc/69/89/14/569698914.db2.gz LQQLSICXMIIJOV-JWQCQUIFSA-N 1 3 459.679 2.800 50 0 JFAAHO CC(C)C[C@H](CNC(=O)N[C@H](C[N@@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846868 569698915 /nfs/dbraw/zinc/69/89/15/569698915.db2.gz LQQLSICXMIIJOV-JWQCQUIFSA-N 1 3 459.679 2.800 50 0 JFAAHO CCN1CCN(CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)CC1 ZINC000035562267 569704831 /nfs/dbraw/zinc/70/48/31/569704831.db2.gz QMRLATRQFRGMJU-UHFFFAOYSA-N 1 3 455.647 2.543 50 0 JFAAHO COc1ccc(CN2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3cccnc3)C2)cc1OC ZINC000014749953 524041880 /nfs/dbraw/zinc/04/18/80/524041880.db2.gz LPJKHVJHWAWFQK-FCHUYYIVSA-N 1 3 470.614 2.684 50 0 JFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)CN(Cc3ccncc3)C2)cn1 ZINC000014741516 525438529 /nfs/dbraw/zinc/43/85/29/525438529.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 1 3 451.615 2.903 50 0 JFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)CN(Cc3ccncc3)C2)cn1 ZINC000014741516 525438543 /nfs/dbraw/zinc/43/85/43/525438543.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 1 3 451.615 2.903 50 0 JFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@H+]3C)CN(Cc3ccncc3)C2)cn1 ZINC000014741515 525440084 /nfs/dbraw/zinc/44/00/84/525440084.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 1 3 451.615 2.903 50 0 JFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)CN(Cc3ccncc3)C2)cn1 ZINC000014741515 525440085 /nfs/dbraw/zinc/44/00/85/525440085.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 1 3 451.615 2.903 50 0 JFAAHO CC(C)C[C@@H](CNC(=O)N[C@H](C[N@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846867 569698921 /nfs/dbraw/zinc/69/89/21/569698921.db2.gz LQQLSICXMIIJOV-LOSJGSFVSA-N 1 3 459.679 2.800 50 0 JFAAHO CC(C)C[C@@H](CNC(=O)N[C@H](C[N@@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846867 569698922 /nfs/dbraw/zinc/69/89/22/569698922.db2.gz LQQLSICXMIIJOV-LOSJGSFVSA-N 1 3 459.679 2.800 50 0 JFAAHO CC(C)C[C@@H](CNC(=O)N[C@@H](C[N@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846865 569698936 /nfs/dbraw/zinc/69/89/36/569698936.db2.gz LQQLSICXMIIJOV-DQEYMECFSA-N 1 3 459.679 2.800 50 0 JFAAHO CC(C)C[C@@H](CNC(=O)N[C@@H](C[N@@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846865 569698937 /nfs/dbraw/zinc/69/89/37/569698937.db2.gz LQQLSICXMIIJOV-DQEYMECFSA-N 1 3 459.679 2.800 50 0 JFAAHO CCC[NH+]1CCC(N2C[C@H](NCc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 ZINC000020118222 555654809 /nfs/dbraw/zinc/65/48/09/555654809.db2.gz GNIDMYWDIFRJSC-IRLDBZIGSA-N 1 3 470.580 2.875 50 0 JFAAHO O=C1C[C@@H](NCCCCCCC[NH2+][C@@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 ZINC000100163848 569754328 /nfs/dbraw/zinc/75/43/28/569754328.db2.gz RGLJLKSNXYEGNC-DHIUTWEWSA-N 1 3 476.577 2.780 50 0 JFAAHO CCN1CCN(CCCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)CC1 ZINC000021231901 195291812 /nfs/dbraw/zinc/29/18/12/195291812.db2.gz HCDQNSQNRWIGKG-UHFFFAOYSA-N 1 3 452.647 2.714 50 0 JFAAHO CCN1CCN(CCCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)CC1 ZINC000021231927 195291823 /nfs/dbraw/zinc/29/18/23/195291823.db2.gz HWLXYCNXJFLPAV-UHFFFAOYSA-N 1 3 459.038 2.750 50 0 JFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](CCc2ccccc2)C1 ZINC000014754021 521781723 /nfs/dbraw/zinc/78/17/23/521781723.db2.gz GBLLSRCUHHJTJW-LOSJGSFVSA-N 1 3 462.638 2.972 50 0 JFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](CCc2ccccc2)C1 ZINC000014754021 521781738 /nfs/dbraw/zinc/78/17/38/521781738.db2.gz GBLLSRCUHHJTJW-LOSJGSFVSA-N 1 3 462.638 2.972 50 0 JFAAHO O=C(CNC[C@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1 ZINC000012492872 526882421 /nfs/dbraw/zinc/88/24/21/526882421.db2.gz HEYXRNRBXHSXGH-DNQXCXABSA-N 1 3 482.581 2.893 50 0 JFAAHO COc1cc(CN2CCC3(CC2)C(=O)N(CC[NH+](C)C)C(=O)N3CCC(C)C)cc(OC)c1OC ZINC000014530516 555817368 /nfs/dbraw/zinc/81/73/68/555817368.db2.gz MBSKCFHMUUBJJY-UHFFFAOYSA-N 1 3 490.645 2.919 50 0 JFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014748612 521781041 /nfs/dbraw/zinc/78/10/41/521781041.db2.gz SESBURZBCYVKAI-XZOQPEGZSA-N 1 3 464.610 2.636 50 0 JFAAHO CN(C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014748612 521781050 /nfs/dbraw/zinc/78/10/50/521781050.db2.gz SESBURZBCYVKAI-XZOQPEGZSA-N 1 3 464.610 2.636 50 0 JFAAHO O=C(CNC[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@@H]3CCCO3)cc2)cc1 ZINC000012492849 526882750 /nfs/dbraw/zinc/88/27/50/526882750.db2.gz HEYXRNRBXHSXGH-ZEQRLZLVSA-N 1 3 482.581 2.893 50 0 JFAAHO COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CCN(Cc2cccc(O)c2)CC3)cc1 ZINC000014744610 523945327 /nfs/dbraw/zinc/94/53/27/523945327.db2.gz UCQXQSSDSZWJIR-UHFFFAOYSA-N 1 3 480.609 2.804 50 0 JFAAHO COC[C@@H](C)[NH2+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)CN[C@@H](C)COC)cc2)cc1 ZINC000009562586 555363713 /nfs/dbraw/zinc/36/37/13/555363713.db2.gz JAZXMRIBLKFDDL-HDICACEKSA-N 1 3 458.559 2.605 50 0 JFAAHO COC[C@@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@@H](C)COC)cc2)cc1 ZINC000009562586 555363718 /nfs/dbraw/zinc/36/37/18/555363718.db2.gz JAZXMRIBLKFDDL-HDICACEKSA-N 1 3 458.559 2.605 50 0 JFAAHO CC[NH+]1CCN(CCCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)CC1 ZINC000020153803 555673378 /nfs/dbraw/zinc/67/33/78/555673378.db2.gz JIBHVQZAVLELTQ-UHFFFAOYSA-N 1 3 469.703 2.609 50 0 JFAAHO CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1 ZINC000058115449 195365049 /nfs/dbraw/zinc/36/50/49/195365049.db2.gz MHMSKRFETXLHCB-UHFFFAOYSA-N 1 3 476.687 2.928 50 0 JFAAHO COC[C@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@@H](C)COC)cc2)cc1 ZINC000009562585 555363667 /nfs/dbraw/zinc/36/36/67/555363667.db2.gz JAZXMRIBLKFDDL-ROUUACIJSA-N 1 3 458.559 2.605 50 0 JFAAHO COc1ccc(CN2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014533976 555822313 /nfs/dbraw/zinc/82/23/13/555822313.db2.gz ZZFJDKHSIQRDSD-XZOQPEGZSA-N 1 3 484.641 2.992 50 0 JFAAHO CC(C)C[C@H](CNC(=O)N[C@@H](C[N@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846866 569698907 /nfs/dbraw/zinc/69/89/07/569698907.db2.gz LQQLSICXMIIJOV-RPBOFIJWSA-N 1 3 459.679 2.800 50 0 JFAAHO CC(C)C[C@H](CNC(=O)N[C@@H](C[N@@H+](C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 ZINC000071846866 569698908 /nfs/dbraw/zinc/69/89/08/569698908.db2.gz LQQLSICXMIIJOV-RPBOFIJWSA-N 1 3 459.679 2.800 50 0 JFAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 ZINC000014753024 521655413 /nfs/dbraw/zinc/65/54/13/521655413.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 1 3 467.589 2.898 50 0 JFAAHO CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 ZINC000014753024 521655416 /nfs/dbraw/zinc/65/54/16/521655416.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 1 3 467.589 2.898 50 0 JFAAHO c1cc(C[NH2+]CCCN2CCOCC2)n(-c2nnc(N3CCN(C4CCCCC4)CC3)s2)c1 ZINC000009265763 555041740 /nfs/dbraw/zinc/04/17/40/555041740.db2.gz DOQAGHNSDCWJHU-UHFFFAOYSA-N 1 3 473.691 2.595 50 0 JFAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 ZINC000014753022 521638194 /nfs/dbraw/zinc/63/81/94/521638194.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 1 3 467.589 2.898 50 0 JFAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 ZINC000014753022 521638196 /nfs/dbraw/zinc/63/81/96/521638196.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 1 3 467.589 2.898 50 0 JFAAHO CCC[NH+]1CCC(N2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 ZINC000020906326 195245603 /nfs/dbraw/zinc/24/56/03/195245603.db2.gz GNIDMYWDIFRJSC-UNMCSNQZSA-N 1 3 470.580 2.875 50 0 JFAAHO CCN1CCN(CCCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)CC1 ZINC000020941384 195255509 /nfs/dbraw/zinc/25/55/09/195255509.db2.gz IYUGGGXIQVULNI-UHFFFAOYSA-N 1 3 452.647 2.714 50 0 JFAAHO O=C1C[C@H](NCCCCCCC[NH2+][C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 ZINC000009851483 555554382 /nfs/dbraw/zinc/55/43/82/555554382.db2.gz RGLJLKSNXYEGNC-GOTSBHOMSA-N 1 3 476.577 2.780 50 0 JFAAHO C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912033 /nfs/dbraw/zinc/91/20/33/555912033.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 1 3 462.598 2.597 50 0 JFAAHO C[N@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CCN(Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912037 /nfs/dbraw/zinc/91/20/37/555912037.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 1 3 462.598 2.597 50 0 JFAAHO