smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H](COc1ccccc1)C[NH+]1CCN(Cc2c[nH+]c3ccccn23)CC1 ZINC000160099608 524808223 /nfs/dbraw/zinc/80/82/23/524808223.db2.gz LYJKOMWJZCUZKN-LJQANCHMSA-N 2 2 366.465 1.892 10 70 FDIELP O=C([C@@H]1CCn2cc[nH+]c2C1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000161447892 525110961 /nfs/dbraw/zinc/11/09/61/525110961.db2.gz TZDJBEVAOAJOAU-QZTJIDSGSA-N 2 2 354.454 1.323 10 70 FDIELP CCC[C@@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)[NH+](C)C ZINC000161381823 525098043 /nfs/dbraw/zinc/09/80/43/525098043.db2.gz NKZKMPVARJWGCO-SFHVURJKSA-N 2 2 360.502 1.936 10 70 FDIELP C[C@@H]1C[C@H](NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C[N@@H+]1Cc1ccccc1 ZINC000159889830 524760813 /nfs/dbraw/zinc/76/08/13/524760813.db2.gz KXQSWAQIMMBVTP-HOJAQTOUSA-N 2 2 372.513 1.766 10 70 FDIELP C[C@@H]1C[C@H](NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C[N@H+]1Cc1ccccc1 ZINC000159889830 524760817 /nfs/dbraw/zinc/76/08/17/524760817.db2.gz KXQSWAQIMMBVTP-HOJAQTOUSA-N 2 2 372.513 1.766 10 70 FDIELP CCC[C@@H](C(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1)[NH+](C)C ZINC000160935208 524999431 /nfs/dbraw/zinc/99/94/31/524999431.db2.gz HWLWZXBPEGUWJT-MJGOQNOKSA-N 2 2 363.502 1.301 10 70 FDIELP O=C(CC[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000160620537 524931948 /nfs/dbraw/zinc/93/19/48/524931948.db2.gz HKMPMWGYKIDACI-WIYYLYMNSA-N 2 2 372.513 1.747 10 70 FDIELP O=C(CC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000160620537 524931961 /nfs/dbraw/zinc/93/19/61/524931961.db2.gz HKMPMWGYKIDACI-WIYYLYMNSA-N 2 2 372.513 1.747 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[NH+](C)CCO1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000160073130 524802438 /nfs/dbraw/zinc/80/24/38/524802438.db2.gz NOLFWAPMYSDSFP-RBUKOAKNSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[NH+](C)CCO1)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000160073130 524802448 /nfs/dbraw/zinc/80/24/48/524802448.db2.gz NOLFWAPMYSDSFP-RBUKOAKNSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000160073130 524802459 /nfs/dbraw/zinc/80/24/59/524802459.db2.gz NOLFWAPMYSDSFP-RBUKOAKNSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000160073130 524802466 /nfs/dbraw/zinc/80/24/66/524802466.db2.gz NOLFWAPMYSDSFP-RBUKOAKNSA-N 2 2 360.502 1.623 10 70 FDIELP C[C@H]1CCCN(c2cc(N3CCC([N@@H+]4CCC[C@@H]4C(N)=O)CC3)nc[nH+]2)C1 ZINC000160783609 524969812 /nfs/dbraw/zinc/96/98/12/524969812.db2.gz KREIYTDYFGKLQJ-DOTOQJQBSA-N 2 2 372.517 1.631 10 70 FDIELP C[C@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)nc[nH+]2)C1 ZINC000160783609 524969815 /nfs/dbraw/zinc/96/98/15/524969815.db2.gz KREIYTDYFGKLQJ-DOTOQJQBSA-N 2 2 372.517 1.631 10 70 FDIELP C[C@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)[nH+]cn2)C1 ZINC000160783609 524969837 /nfs/dbraw/zinc/96/98/37/524969837.db2.gz KREIYTDYFGKLQJ-DOTOQJQBSA-N 2 2 372.517 1.631 10 70 FDIELP O=C([C@H]1CCn2cc[nH+]c2C1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000161448161 525109889 /nfs/dbraw/zinc/10/98/89/525109889.db2.gz TZDJBEVAOAJOAU-ZWKOTPCHSA-N 2 2 354.454 1.323 10 70 FDIELP O=C([C@@H]1CCn2cc[nH+]c2C1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000161448032 525110344 /nfs/dbraw/zinc/11/03/44/525110344.db2.gz TZDJBEVAOAJOAU-MSOLQXFVSA-N 2 2 354.454 1.323 10 70 FDIELP CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H](Cc1ccccc1)[NH+](C)C ZINC000159677645 524719685 /nfs/dbraw/zinc/71/96/85/524719685.db2.gz DKMANLZIPPYIRF-IBGZPJMESA-N 2 2 361.530 1.976 10 70 FDIELP O=C1NC2(CCCC2)C(=O)N1CC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000160085280 524804549 /nfs/dbraw/zinc/80/45/49/524804549.db2.gz PMNQMRXKGDFLCI-HNNXBMFYSA-N 2 2 357.458 1.680 10 70 FDIELP O=C1NC2(CCCC2)C(=O)N1CC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000160085280 524804560 /nfs/dbraw/zinc/80/45/60/524804560.db2.gz PMNQMRXKGDFLCI-HNNXBMFYSA-N 2 2 357.458 1.680 10 70 FDIELP O=C1NC2(CCCC2)C(=O)N1CC[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000160085430 524804760 /nfs/dbraw/zinc/80/47/60/524804760.db2.gz PMNQMRXKGDFLCI-OAHLLOKOSA-N 2 2 357.458 1.680 10 70 FDIELP O=C1NC2(CCCC2)C(=O)N1CC[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000160085430 524804765 /nfs/dbraw/zinc/80/47/65/524804765.db2.gz PMNQMRXKGDFLCI-OAHLLOKOSA-N 2 2 357.458 1.680 10 70 FDIELP CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@@H](Cc1ccccc1)[NH+](C)C ZINC000159677504 524720068 /nfs/dbraw/zinc/72/00/68/524720068.db2.gz DKMANLZIPPYIRF-LJQANCHMSA-N 2 2 361.530 1.976 10 70 FDIELP CCC[C@H](C(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1)[NH+](C)C ZINC000160935116 525000079 /nfs/dbraw/zinc/00/00/79/525000079.db2.gz HWLWZXBPEGUWJT-PKOBYXMFSA-N 2 2 363.502 1.301 10 70 FDIELP C[C@@H]1C[C@@H](NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C[N@@H+]1Cc1ccccc1 ZINC000159890002 524760491 /nfs/dbraw/zinc/76/04/91/524760491.db2.gz KXQSWAQIMMBVTP-RLLQIKCJSA-N 2 2 372.513 1.766 10 70 FDIELP C[C@@H]1C[C@@H](NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C[N@H+]1Cc1ccccc1 ZINC000159890002 524760495 /nfs/dbraw/zinc/76/04/95/524760495.db2.gz KXQSWAQIMMBVTP-RLLQIKCJSA-N 2 2 372.513 1.766 10 70 FDIELP CC(C)N1CCO[C@H](C[NH+]2CCN(CCC[NH+]3CCCCC3)CC2)C1 ZINC000160951734 525002925 /nfs/dbraw/zinc/00/29/25/525002925.db2.gz CSKXJZLNAZNAIT-HXUWFJFHSA-N 2 2 352.567 1.589 10 70 FDIELP CCC[C@H](C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1)[NH+](C)C ZINC000161381938 525098261 /nfs/dbraw/zinc/09/82/61/525098261.db2.gz NKZKMPVARJWGCO-GOSISDBHSA-N 2 2 360.502 1.936 10 70 FDIELP O=C([C@H]1CCn2cc[nH+]c2C1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000161448288 525110088 /nfs/dbraw/zinc/11/00/88/525110088.db2.gz TZDJBEVAOAJOAU-ROUUACIJSA-N 2 2 354.454 1.323 10 70 FDIELP CC(C)c1nc(N(C)C2CC[NH+](CCn3cccn3)CC2)nc(N(C)C)[nH+]1 ZINC000159424565 524665679 /nfs/dbraw/zinc/66/56/79/524665679.db2.gz XAGPJLIOKIDSQC-UHFFFAOYSA-N 2 2 372.521 1.858 10 70 FDIELP O=C(CC[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000160620686 524931025 /nfs/dbraw/zinc/93/10/25/524931025.db2.gz HKMPMWGYKIDACI-NQIIRXRSSA-N 2 2 372.513 1.747 10 70 FDIELP O=C(CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000160620686 524931035 /nfs/dbraw/zinc/93/10/35/524931035.db2.gz HKMPMWGYKIDACI-NQIIRXRSSA-N 2 2 372.513 1.747 10 70 FDIELP C[C@@H]1CCCN(c2cc(N3CCC([N@@H+]4CCC[C@@H]4C(N)=O)CC3)nc[nH+]2)C1 ZINC000160783496 524970087 /nfs/dbraw/zinc/97/00/87/524970087.db2.gz KREIYTDYFGKLQJ-NVXWUHKLSA-N 2 2 372.517 1.631 10 70 FDIELP C[C@@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)nc[nH+]2)C1 ZINC000160783496 524970096 /nfs/dbraw/zinc/97/00/96/524970096.db2.gz KREIYTDYFGKLQJ-NVXWUHKLSA-N 2 2 372.517 1.631 10 70 FDIELP C[C@@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)[nH+]cn2)C1 ZINC000160783496 524970118 /nfs/dbraw/zinc/97/01/18/524970118.db2.gz KREIYTDYFGKLQJ-NVXWUHKLSA-N 2 2 372.517 1.631 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[NH+](C)CCO1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000160073003 524802183 /nfs/dbraw/zinc/80/21/83/524802183.db2.gz NOLFWAPMYSDSFP-RTBURBONSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[NH+](C)CCO1)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000160073003 524802190 /nfs/dbraw/zinc/80/21/90/524802190.db2.gz NOLFWAPMYSDSFP-RTBURBONSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[N@H+](C)CCO1)[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000160073003 524802194 /nfs/dbraw/zinc/80/21/94/524802194.db2.gz NOLFWAPMYSDSFP-RTBURBONSA-N 2 2 360.502 1.623 10 70 FDIELP CCN(C(=O)NC[C@@H]1C[N@@H+](C)CCO1)[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000160073003 524802202 /nfs/dbraw/zinc/80/22/02/524802202.db2.gz NOLFWAPMYSDSFP-RTBURBONSA-N 2 2 360.502 1.623 10 70 FDIELP CCC[C@@H](C(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1)[NH+](C)C ZINC000160934994 524998507 /nfs/dbraw/zinc/99/85/07/524998507.db2.gz HWLWZXBPEGUWJT-HKUYNNGSSA-N 2 2 363.502 1.301 10 70 FDIELP O[C@H](COc1ccccc1)C[NH+]1CCN(Cc2c[nH+]c3ccccn23)CC1 ZINC000160099737 524808427 /nfs/dbraw/zinc/80/84/27/524808427.db2.gz LYJKOMWJZCUZKN-IBGZPJMESA-N 2 2 366.465 1.892 10 70 FDIELP CCC[C@H](C(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1)[NH+](C)C ZINC000160935338 524999745 /nfs/dbraw/zinc/99/97/45/524999745.db2.gz HWLWZXBPEGUWJT-IEBWSBKVSA-N 2 2 363.502 1.301 10 70 FDIELP CC(C)N1CCO[C@@H](C[NH+]2CCN(CCC[NH+]3CCCCC3)CC2)C1 ZINC000160951841 525001927 /nfs/dbraw/zinc/00/19/27/525001927.db2.gz CSKXJZLNAZNAIT-FQEVSTJZSA-N 2 2 352.567 1.589 10 70 FDIELP