smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH]c(=O)n(CCCC(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)c2cc1OC ZINC000004019810 552429777 /nfs/dbraw/zinc/42/97/77/552429777.db2.gz ONXAIVODPYAERC-UHFFFAOYSA-N 0 3 501.584 0.820 40 0 KCABHN CN[C@@H](C)C(=O)N1CC[C@H](NC(=O)Cc2cccs2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000004221938 552450653 /nfs/dbraw/zinc/45/06/53/552450653.db2.gz DQPXLRTZJLJOKB-DBXVSBKESA-N 0 3 529.663 0.596 40 0 biogenic,in-vitro KCABHN CN[C@@H](C)C(=O)N1CC[C@H](NC(=O)c2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O ZINC000004221942 552450740 /nfs/dbraw/zinc/45/07/40/552450740.db2.gz IREUWPQEZHPDLY-PWZKMPOXSA-N 0 3 510.595 0.000 40 0 biogenic,in-vitro KCABHN COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000006878666 552975984 /nfs/dbraw/zinc/97/59/84/552975984.db2.gz CRGIBUJGFQSBEC-LPHOPBHVSA-N 0 3 504.613 0.873 40 0 KCABHN COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000006878667 552975938 /nfs/dbraw/zinc/97/59/38/552975938.db2.gz CRGIBUJGFQSBEC-APWZRJJASA-N 0 3 504.613 0.873 40 0 KCABHN COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000006878670 552975960 /nfs/dbraw/zinc/97/59/60/552975960.db2.gz CRGIBUJGFQSBEC-QFBILLFUSA-N 0 3 504.613 0.873 40 0 KCABHN COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000006878671 552975947 /nfs/dbraw/zinc/97/59/47/552975947.db2.gz CRGIBUJGFQSBEC-VQIMIIECSA-N 0 3 504.613 0.873 40 0 KCABHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000043649021 554298706 /nfs/dbraw/zinc/29/87/06/554298706.db2.gz AOJJSUZBOXZQNB-FXUJMYPFSA-N 0 3 543.525 0.001 40 0 in-vitro KCABHN COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC ZINC000095100302 553698515 /nfs/dbraw/zinc/69/85/15/553698515.db2.gz KWWIXQYSVPGHLD-VAKBPAERSA-N 0 3 797.804 0.523 40 0 KCABHN COc1ccc(CCN[C@@H]2[C@@H](OC(C)=O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3[C@@]2(O)COC(C)=O)cc1OC ZINC000095100303 553698529 /nfs/dbraw/zinc/69/85/29/553698529.db2.gz KWWIXQYSVPGHLD-BWQHWTGOSA-N 0 3 797.804 0.523 40 0 KCABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976499 553970736 /nfs/dbraw/zinc/97/07/36/553970736.db2.gz JWMZBCRKKDRSJI-OZYXSZRVSA-N 0 3 564.724 0.263 40 0 KCABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976500 553970661 /nfs/dbraw/zinc/97/06/61/553970661.db2.gz ZRPQYPCAMRMFRK-VTMLMQFPSA-N 0 3 578.751 0.511 40 0 KCABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCC(F)(F)CC1)C3)[C@H](O)[C@@H]2O ZINC000097976503 553970686 /nfs/dbraw/zinc/97/06/86/553970686.db2.gz JFNVPFJWPOTYNR-KWGQPBLMSA-N 0 3 600.704 0.509 40 0 KCABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1Cc4ccccc4C1)C3)[C@H](O)[C@@H]2O ZINC000097976504 553970601 /nfs/dbraw/zinc/97/06/01/553970601.db2.gz VGQPOTREUTYBMR-DUAOJADBSA-N 0 3 598.741 0.098 40 0 KCABHN CC(C)NC(=O)N1CC2OC(CC(=O)NC3CC(C(=O)N4CCOC(C1)C4)N(Cc1ccc(C(F)(F)F)cc1)C3)C(O)C2O ZINC000097976598 553971501 /nfs/dbraw/zinc/97/15/01/553971501.db2.gz UWTWFNWZFRCOGG-LOIFCEGPSA-N 0 3 627.661 0.305 40 0 KCABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(C2CCCCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976659 553972249 /nfs/dbraw/zinc/97/22/49/553972249.db2.gz LIJXIFJHKMTWHM-FDWDIRLSSA-N 0 3 600.713 0.150 40 0 KCABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(CC2CCCCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976666 553972216 /nfs/dbraw/zinc/97/22/16/553972216.db2.gz LPDIADMQTWUAKM-FUUVIJHQSA-N 0 3 614.740 0.397 40 0 KCABHN CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])[C@@H](C)CC ZINC000098052523 554176054 /nfs/dbraw/zinc/17/60/54/554176054.db2.gz VRWAAYKVABJBAQ-FQJIPJFPSA-N 0 3 600.827 0.818 40 0 in-vitro KCABHN O=S1(=O)NC[C@H](O)CN(CC2CCCC2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318299 1066206473 /nfs/dbraw/zinc/20/64/73/1066206473.db2.gz ZDXAXNJYQPMRDC-OHTANWTRSA-N 0 3 539.695 0.549 40 0 KCABHN O=C1C[C@@H]2O[C@H](CN(C(=O)c3ccc(F)cc3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000150655786 571526835 /nfs/dbraw/zinc/52/68/35/571526835.db2.gz UNJFHSJDGWNTHG-GWJJQTSLSA-N 0 3 624.657 0.525 40 0 KCABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(C2CCC(F)(F)CC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000150655862 571526822 /nfs/dbraw/zinc/52/68/22/571526822.db2.gz WGIAIZGIXWMUQI-GEXLVCKNSA-N 0 3 636.693 0.395 40 0 KCABHN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCCn3c(N4CCN(Cc5ccccc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000157199752 571529494 /nfs/dbraw/zinc/52/94/94/571529494.db2.gz TZWDJJGDBREYLB-UHFFFAOYSA-N 0 3 720.839 0.895 40 0 KCABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225435448 571802892 /nfs/dbraw/zinc/80/28/92/571802892.db2.gz HHKISYBQWJZVBZ-GBBUGFHMSA-N 0 3 641.663 0.124 40 0 KCABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225435831 571803387 /nfs/dbraw/zinc/80/33/87/571803387.db2.gz RVMNCDCERCHRIF-FDWDIRLSSA-N 0 3 619.710 0.126 40 0 KCABHN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225441227 571811624 /nfs/dbraw/zinc/81/16/24/571811624.db2.gz UQQYSIUFEIDGTP-LICAMIPISA-N 0 3 638.759 0.076 40 0 KCABHN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225441463 1066285322 /nfs/dbraw/zinc/28/53/22/1066285322.db2.gz HYNXWDSIDRSDAN-SCXRDIECSA-N 0 3 660.712 0.074 40 0 KCABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225444058 571814893 /nfs/dbraw/zinc/81/48/93/571814893.db2.gz IQMRMAFESHSPSA-QBCYUDNPSA-N 0 3 592.684 0.779 40 0 KCABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000225444403 1066285268 /nfs/dbraw/zinc/28/52/68/1066285268.db2.gz HCMXNHWICKDJEZ-QXTNBOPYSA-N 0 3 626.701 0.614 40 0 KCABHN CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Br)c(=O)[n-]c1=O)CO2 ZINC000257330534 572318873 /nfs/dbraw/zinc/31/88/73/572318873.db2.gz XOUKXECAJATVQB-FIKGOQFSSA-N 0 3 544.447 0.419 40 0 KCABHN CCN(CC)CCCN(CC(=O)CN(CCCN(CC)CC)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420877 1066233492 /nfs/dbraw/zinc/23/34/92/1066233492.db2.gz FGTSEDAMHVCWLD-DNQXCXABSA-N 0 3 550.832 0.998 40 0 KCABHN CCN(CC)CCCN(CC(=O)CN(CCCN(CC)CC)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575420881 1066233228 /nfs/dbraw/zinc/23/32/28/1066233228.db2.gz FGTSEDAMHVCWLD-ZEQRLZLVSA-N 0 3 550.832 0.998 40 0 KCABHN CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](N)C3CCCCC3)C(=O)[C@@H]2[C@@H]1C(=O)OCOC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C ZINC000584577073 1066236907 /nfs/dbraw/zinc/23/69/07/1066236907.db2.gz LPEZIVRKEFZKIY-UIZHBYLNSA-N 0 3 599.728 0.266 40 0 KCABHN CC1(C)S[C@@H]2[C@@H](C(=O)[C@@H]2NC(=O)[C@H](N)C2CCCCC2)[C@@H]1C(=O)OCOC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C ZINC000584577075 1066203830 /nfs/dbraw/zinc/20/38/30/1066203830.db2.gz LPEZIVRKEFZKIY-ZBINAFDESA-N 0 3 599.728 0.266 40 0 KCABHN