smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]CC[NH+](C)C)C[C@@H](c3ccccc3F)N21 ZINC000022927009 555978198 /nfs/dbraw/zinc/97/81/98/555978198.db2.gz BJSMUBCXPQHPGM-FHTWRSQISA-N 2 2 464.585 3.803 10 0 biogenic JHAELP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)Cc3ccsc3)cc2c(OC)c1OC ZINC000012219111 523066362 /nfs/dbraw/zinc/06/63/62/523066362.db2.gz ODDQVNNUSLWPGY-UHFFFAOYSA-N 2 2 486.638 3.521 10 0 JHAELP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000862 555845315 /nfs/dbraw/zinc/84/53/15/555845315.db2.gz NJCQTDRCOQHRGD-MUUNZHRXSA-N 2 2 488.632 3.569 10 0 JHAELP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000862 555845318 /nfs/dbraw/zinc/84/53/18/555845318.db2.gz NJCQTDRCOQHRGD-MUUNZHRXSA-N 2 2 488.632 3.569 10 0 JHAELP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2cccs2)CC3)c1 ZINC000034755575 569655883 /nfs/dbraw/zinc/65/58/83/569655883.db2.gz VOWIAPGQXAXVHK-UHFFFAOYSA-N 2 2 451.596 3.649 10 0 JHAELP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2cccs2)CC3)c1 ZINC000034755575 569655884 /nfs/dbraw/zinc/65/58/84/569655884.db2.gz VOWIAPGQXAXVHK-UHFFFAOYSA-N 2 2 451.596 3.649 10 0 JHAELP CCCOc1c(Br)cc(C[NH2+]CCC[NH+]2CCOCC2)cc1Br ZINC000020967566 195257323 /nfs/dbraw/zinc/25/73/23/195257323.db2.gz MATYJYGVPDTFGF-UHFFFAOYSA-N 2 2 450.215 3.812 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109543 /nfs/dbraw/zinc/10/95/43/525109543.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 2 2 475.605 3.873 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109551 /nfs/dbraw/zinc/10/95/51/525109551.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 2 2 475.605 3.873 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109558 /nfs/dbraw/zinc/10/95/58/525109558.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 2 2 475.605 3.873 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cc(F)ccc3F)C2)cc1 ZINC000014964792 525109563 /nfs/dbraw/zinc/10/95/63/525109563.db2.gz QUOOKWZETQDWJV-VWNXMTODSA-N 2 2 475.605 3.873 10 0 JHAELP COc1cc(C[N@@H+]2CCC[C@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)ccc1F ZINC000020915470 195246377 /nfs/dbraw/zinc/24/63/77/195246377.db2.gz XLQDSQFLKZZTOV-FQEVSTJZSA-N 2 2 460.619 3.737 10 0 JHAELP COc1cc(C[N@H+]2CCC[C@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)ccc1F ZINC000020915470 195246380 /nfs/dbraw/zinc/24/63/80/195246380.db2.gz XLQDSQFLKZZTOV-FQEVSTJZSA-N 2 2 460.619 3.737 10 0 JHAELP C[N@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1)Cc1cnccn1 ZINC000012242534 523319139 /nfs/dbraw/zinc/31/91/39/523319139.db2.gz BAEFRNTWFXUAMM-UHFFFAOYSA-N 2 2 482.588 3.978 10 0 JHAELP C[N@@H+](Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1)Cc1cnccn1 ZINC000012242534 523319146 /nfs/dbraw/zinc/31/91/46/523319146.db2.gz BAEFRNTWFXUAMM-UHFFFAOYSA-N 2 2 482.588 3.978 10 0 JHAELP O[C@H]1CC[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]CC1CCCCC1 ZINC000096296059 130051733 /nfs/dbraw/zinc/05/17/33/130051733.db2.gz HFHGVFVXYOAEGB-RZDMPUFOSA-N 2 2 482.669 3.618 10 0 JHAELP Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777728 195224063 /nfs/dbraw/zinc/22/40/63/195224063.db2.gz BAPDSWROLMOJFY-SFHVURJKSA-N 2 2 491.057 3.971 10 0 JHAELP Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777728 195224066 /nfs/dbraw/zinc/22/40/66/195224066.db2.gz BAPDSWROLMOJFY-SFHVURJKSA-N 2 2 491.057 3.971 10 0 JHAELP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000858 555845403 /nfs/dbraw/zinc/84/54/03/555845403.db2.gz NJCQTDRCOQHRGD-NDEPHWFRSA-N 2 2 488.632 3.569 10 0 JHAELP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000858 555845406 /nfs/dbraw/zinc/84/54/06/555845406.db2.gz NJCQTDRCOQHRGD-NDEPHWFRSA-N 2 2 488.632 3.569 10 0 JHAELP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)c3ccccc3F)cc2c(OC)c1OC ZINC000014962235 523067981 /nfs/dbraw/zinc/06/79/81/523067981.db2.gz BMRDVRKVKWBFJM-UHFFFAOYSA-N 2 2 484.572 3.670 10 0 JHAELP Cn1nc(C(=O)NCc2ccccc2)c2c1CC[N@H+](Cc1ccc(C[NH+]3CCCCC3)s1)C2 ZINC000014746362 527546288 /nfs/dbraw/zinc/54/62/88/527546288.db2.gz HPPYHSFMFSGLGO-UHFFFAOYSA-N 2 2 463.651 3.956 10 0 JHAELP Cn1nc(C(=O)NCc2ccccc2)c2c1CC[N@@H+](Cc1ccc(C[NH+]3CCCCC3)s1)C2 ZINC000014746362 527546295 /nfs/dbraw/zinc/54/62/95/527546295.db2.gz HPPYHSFMFSGLGO-UHFFFAOYSA-N 2 2 463.651 3.956 10 0 JHAELP Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCC[N@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777721 195224208 /nfs/dbraw/zinc/22/42/08/195224208.db2.gz BAPDSWROLMOJFY-GOSISDBHSA-N 2 2 491.057 3.971 10 0 JHAELP Cc1cnc(SCC[NH+]2CCOCC2)nc1[C@@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1 ZINC000020777721 195224210 /nfs/dbraw/zinc/22/42/10/195224210.db2.gz BAPDSWROLMOJFY-GOSISDBHSA-N 2 2 491.057 3.971 10 0 JHAELP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000015068565 555868430 /nfs/dbraw/zinc/86/84/30/555868430.db2.gz MMITUQZCKLTNMX-XUZZJYLKSA-N 2 2 457.565 3.931 10 0 JHAELP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000015068565 555868436 /nfs/dbraw/zinc/86/84/36/555868436.db2.gz MMITUQZCKLTNMX-XUZZJYLKSA-N 2 2 457.565 3.931 10 0 JHAELP CC1(C)[C@@H]2C[C@H]1C(C[N@@H+]1CCOc3ccc(C[NH+]4CCN(c5ncccn5)CC4)cc3C1)=CC2 ZINC000014967752 520645400 /nfs/dbraw/zinc/64/54/00/520645400.db2.gz WPRZDKOUKHMMLN-DQEYMECFSA-N 2 2 459.638 3.986 10 0 JHAELP CC1(C)[C@@H]2C[C@H]1C(C[N@H+]1CCOc3ccc(C[NH+]4CCN(c5ncccn5)CC4)cc3C1)=CC2 ZINC000014967752 520645409 /nfs/dbraw/zinc/64/54/09/520645409.db2.gz WPRZDKOUKHMMLN-DQEYMECFSA-N 2 2 459.638 3.986 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109595 /nfs/dbraw/zinc/10/95/95/525109595.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 2 2 499.677 3.612 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109602 /nfs/dbraw/zinc/10/96/02/525109602.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 2 2 499.677 3.612 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109609 /nfs/dbraw/zinc/10/96/09/525109609.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 2 2 499.677 3.612 10 0 JHAELP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109614 /nfs/dbraw/zinc/10/96/14/525109614.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 2 2 499.677 3.612 10 0 JHAELP COc1ccccc1/C=C/C[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CC[NH+](C)CC4)cc3c2)CC1 ZINC000012041715 555893985 /nfs/dbraw/zinc/89/39/85/555893985.db2.gz ASBVPWYHCJKFLK-FNORWQNLSA-N 2 2 489.616 3.826 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257052 569758925 /nfs/dbraw/zinc/75/89/25/569758925.db2.gz OCVRXKGFECYVNA-HOFKKMOUSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257052 569758926 /nfs/dbraw/zinc/75/89/26/569758926.db2.gz OCVRXKGFECYVNA-HOFKKMOUSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257057 569758967 /nfs/dbraw/zinc/75/89/67/569758967.db2.gz OCVRXKGFECYVNA-WNCULLNHSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036257057 569758968 /nfs/dbraw/zinc/75/89/68/569758968.db2.gz OCVRXKGFECYVNA-WNCULLNHSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328385 570065682 /nfs/dbraw/zinc/06/56/82/570065682.db2.gz OCVRXKGFECYVNA-YIXXDRMTSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328385 570065683 /nfs/dbraw/zinc/06/56/83/570065683.db2.gz OCVRXKGFECYVNA-YIXXDRMTSA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328381 570065686 /nfs/dbraw/zinc/06/56/86/570065686.db2.gz OCVRXKGFECYVNA-KCWPFWIISA-N 2 2 482.713 3.946 10 0 JHAELP CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000245328381 570065687 /nfs/dbraw/zinc/06/56/87/570065687.db2.gz OCVRXKGFECYVNA-KCWPFWIISA-N 2 2 482.713 3.946 10 0 JHAELP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@H+](Cc1sccc1C)CC2 ZINC000034755627 569656036 /nfs/dbraw/zinc/65/60/36/569656036.db2.gz IGNXMWHSBGDHAF-UHFFFAOYSA-N 2 2 465.623 3.958 10 0 JHAELP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@@H+](Cc1sccc1C)CC2 ZINC000034755627 569656037 /nfs/dbraw/zinc/65/60/37/569656037.db2.gz IGNXMWHSBGDHAF-UHFFFAOYSA-N 2 2 465.623 3.958 10 0 JHAELP COC(=O)c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037495 555890774 /nfs/dbraw/zinc/89/07/74/555890774.db2.gz HEVBAGMKYPTJQY-KKGOCVRDSA-N 2 2 487.644 3.933 10 0 JHAELP COc1cc(C[N@@H+]2CCC[C@@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)ccc1F ZINC000020915463 195246111 /nfs/dbraw/zinc/24/61/11/195246111.db2.gz XLQDSQFLKZZTOV-HXUWFJFHSA-N 2 2 460.619 3.737 10 0 JHAELP COc1cc(C[N@H+]2CCC[C@@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)ccc1F ZINC000020915463 195246114 /nfs/dbraw/zinc/24/61/14/195246114.db2.gz XLQDSQFLKZZTOV-HXUWFJFHSA-N 2 2 460.619 3.737 10 0 JHAELP CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC[NH2+]CCNCC[NH2+]CC[NH3+] ZINC000033611254 519916712 /nfs/dbraw/zinc/91/67/12/519916712.db2.gz IGTHUKCHFWQYHW-AVQMFFATSA-N 3 2 451.744 3.644 10 0 JHAELP O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1cc(F)ccc1F ZINC000011789995 555825251 /nfs/dbraw/zinc/82/52/51/555825251.db2.gz YOVJTWDJTYCPCO-IRLDBZIGSA-N 2 2 460.525 3.852 10 0 JHAELP O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1cc(F)ccc1F ZINC000011789995 555825253 /nfs/dbraw/zinc/82/52/53/555825253.db2.gz YOVJTWDJTYCPCO-IRLDBZIGSA-N 2 2 460.525 3.852 10 0 JHAELP COC(=O)c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037498 555890753 /nfs/dbraw/zinc/89/07/53/555890753.db2.gz HEVBAGMKYPTJQY-RSCNSQJMSA-N 2 2 487.644 3.933 10 0 JHAELP