smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC[C@H](C2CCCCC2)O3)S1 ZINC000026962912 202149990 /nfs/dbraw/zinc/14/99/90/202149990.db2.gz JFWPCWZTIJKSEU-NVXWUHKLSA-N -1 1 345.464 3.855 1 0 EHAFMM CN1C(=S)[N-]C(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013734155 581098792 /nfs/dbraw/zinc/09/87/92/581098792.db2.gz AADLAGXMYDHEAD-UVTDQMKNSA-N -1 1 346.496 3.675 1 0 EHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC[C@H](c2ccccc2)O3)S1 ZINC000026976733 202150364 /nfs/dbraw/zinc/15/03/64/202150364.db2.gz VIWRFPMUWAORQS-NVXWUHKLSA-N -1 1 339.416 3.647 1 0 EHAFMM CO[C@@]1(C)C[C@H](c2ccccc2)c2c(=O)oc3cc([O-])ccc3c2O1 ZINC000027558862 202157201 /nfs/dbraw/zinc/15/72/01/202157201.db2.gz MELHIKRKNJZGHR-FOIQADDNSA-N -1 1 338.359 3.776 1 0 EHAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CC[C@H](c2ccccc2)O3)S1 ZINC000026976740 202150729 /nfs/dbraw/zinc/15/07/29/202150729.db2.gz VIWRFPMUWAORQS-WBVHZDCISA-N -1 1 339.416 3.647 1 0 EHAFMM O=C(c1ccc2ccccc2c1)[C@H](c1ccccc1)[P@@](=O)([O-])O ZINC000027879765 202161947 /nfs/dbraw/zinc/16/19/47/202161947.db2.gz XVXRNTOTXWKEAH-SFHVURJKSA-N -1 1 326.288 3.942 1 0 EHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(CCCc3ccccc3)cc2)S1 ZINC000029486775 202187597 /nfs/dbraw/zinc/18/75/97/202187597.db2.gz PBHMRPSBBVSADN-QGZVFWFLSA-N -1 1 325.433 3.756 1 0 EHAFMM CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)[n-]1 ZINC000028220062 202166459 /nfs/dbraw/zinc/16/64/59/202166459.db2.gz RPMJUQDNSLWRAE-UHFFFAOYSA-N -1 1 332.812 3.801 1 0 EHAFMM CC1(C)C=Cc2c(O)ccc([C@H]3COc4cc([O-])ccc4C3=O)c2O1 ZINC000003871111 560190899 /nfs/dbraw/zinc/19/08/99/560190899.db2.gz NUHWTADXTBESTA-OAHLLOKOSA-N -1 1 338.359 3.641 1 0 in-vitro EHAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(C)c(C)c(=O)oc3c2)cc1 ZINC000013835565 201918829 /nfs/dbraw/zinc/91/88/29/201918829.db2.gz GGVVUZKWLRJYDH-UHFFFAOYSA-N -1 1 343.404 3.519 1 0 EHAFMM Cc1cc2nc(C[P@](=O)([O-])O)c(-c3ccccc3)nc2cc1C ZINC000026284031 202141102 /nfs/dbraw/zinc/14/11/02/202141102.db2.gz XWEHUTJAIUSWQQ-UHFFFAOYSA-N -1 1 328.308 3.591 1 0 EHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC[C@@H](C2CCCCC2)O3)S1 ZINC000026962931 202149825 /nfs/dbraw/zinc/14/98/25/202149825.db2.gz JFWPCWZTIJKSEU-DOTOQJQBSA-N -1 1 345.464 3.855 1 0 EHAFMM Cc1ccc(OCc2ccccc2)c(C=C2SC(=O)[N-]C2=O)c1 ZINC000028369585 202170442 /nfs/dbraw/zinc/17/04/42/202170442.db2.gz DXAUCUMULNFKMV-YBEGLDIGSA-N -1 1 325.389 3.898 1 0 EHAFMM CCOP(=O)(OCC)C(Cl)(Cl)[P@@](=O)([O-])OCC ZINC000026404404 202142623 /nfs/dbraw/zinc/14/26/23/202142623.db2.gz RFQZJIWESHADSP-UHFFFAOYSA-N -1 1 329.053 3.563 1 0 EHAFMM C[S@@](=O)c1cc2c(cc1[O-])CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000028464462 202171739 /nfs/dbraw/zinc/17/17/39/202171739.db2.gz PXYKBLUVLPAXCV-FWTSAEBWSA-N -1 1 332.465 3.555 1 0 EHAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CCC2(CCCCC2)O3)S1 ZINC000026968807 202150484 /nfs/dbraw/zinc/15/04/84/202150484.db2.gz FKXHLUKUGNBQJT-HNNXBMFYSA-N -1 1 331.437 3.609 1 0 EHAFMM CCOc1c(-c2nn[n-]n2)oc2c3ccccc3n(-c3ccccc3)c12 ZINC000029394156 202185070 /nfs/dbraw/zinc/18/50/70/202185070.db2.gz JOINTFUOXCQRLQ-UHFFFAOYSA-N -1 1 345.362 3.956 1 0 EHAFMM CC(C)(c1ccccc1)S(=O)(=O)[N-]c1cc(Cl)ccc1O ZINC000029464953 202187303 /nfs/dbraw/zinc/18/73/03/202187303.db2.gz UGIFDEQPUPYNBI-UHFFFAOYSA-N -1 1 325.817 3.723 1 0 EHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)C[C@@H](CC2CCCCC2)O3)S1 ZINC000026946906 202150370 /nfs/dbraw/zinc/15/03/70/202150370.db2.gz FHIFNHSHFZBCSX-NVXWUHKLSA-N -1 1 345.464 3.855 1 0 EHAFMM COc1cc2oc3c(c(=O)c2c([O-])c1C)-c1ccccc1O[C@H]3OC ZINC000034206525 202273089 /nfs/dbraw/zinc/27/30/89/202273089.db2.gz SRHRAINFNPVRDF-LJQANCHMSA-N -1 1 340.331 3.520 1 0 EHAFMM COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1ccccc1O[C@H]3OC ZINC000034206525 202273092 /nfs/dbraw/zinc/27/30/92/202273092.db2.gz SRHRAINFNPVRDF-LJQANCHMSA-N -1 1 340.331 3.520 1 0 EHAFMM COc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)c([O-])c1 ZINC000073258693 216371092 /nfs/dbraw/zinc/37/10/92/216371092.db2.gz BXCVDKYMYZSFOC-UHFFFAOYSA-N -1 1 327.771 3.760 1 0 EHAFMM O=C(NCCc1ccc(Cl)cc1)c1ccc2cccnc2c1[O-] ZINC000040584252 213353801 /nfs/dbraw/zinc/35/38/01/213353801.db2.gz YMLLUHMVPHPECU-UHFFFAOYSA-N -1 1 326.783 3.566 1 0 EHAFMM Cc1ccc2[n-]cc3c(=O)n(-c4nc5ccccc5s4)nc-3c2c1 ZINC000102828888 219234201 /nfs/dbraw/zinc/23/42/01/219234201.db2.gz MOBMNYYUJNITPV-UHFFFAOYSA-N -1 1 332.388 3.737 1 0 EHAFMM O=C1NC(=O)C(=Cc2ccc(-c3cc(F)cc(F)c3[O-])s2)S1 ZINC000035962282 213053122 /nfs/dbraw/zinc/05/31/22/213053122.db2.gz NRUOQMAAFHGBEE-WZUFQYTHSA-N -1 1 339.344 3.723 1 0 EHAFMM COc1cc(-c2oc3cc([O-])cc(=O)c-3cc2OC)cc(OC)c1O ZINC000095913675 291002392 /nfs/dbraw/zinc/00/23/92/291002392.db2.gz GXYSHDPUDFPNHL-UHFFFAOYSA-O -1 1 345.327 3.524 1 0 biogenic,in-vitro EHAFMM CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@@]1(CC2)CC[C@H]2C[C@@H]1C2(C)C ZINC000072111202 216010249 /nfs/dbraw/zinc/01/02/49/216010249.db2.gz LNIWEQGQDUPEIM-GZNWPSJOSA-N -1 1 344.407 3.633 1 0 EHAFMM COc1ccc2cc(C(CC(C)=O)=C3SC([O-])=NC3=O)ccc2c1 ZINC000102187310 219190603 /nfs/dbraw/zinc/19/06/03/219190603.db2.gz MCELURSDWBWFOS-FOCLMDBBSA-N -1 1 341.388 3.522 1 0 EHAFMM CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C ZINC000072110028 216010340 /nfs/dbraw/zinc/01/03/40/216010340.db2.gz UKTPXIPZARTONI-XXRNEEKGSA-N -1 1 344.407 3.633 1 0 EHAFMM c1c(-c2nn[n-]n2)c(-c2cccc3ccccc32)nn1-c1ccccc1 ZINC000103195355 219268071 /nfs/dbraw/zinc/26/80/71/219268071.db2.gz CHGXAZPUAYTTPS-UHFFFAOYSA-N -1 1 338.374 3.873 1 0 EHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)C[C@H](CC2CCCCC2)O3)S1 ZINC000026946893 212541972 /nfs/dbraw/zinc/54/19/72/212541972.db2.gz FHIFNHSHFZBCSX-DOTOQJQBSA-N -1 1 345.464 3.855 1 0 EHAFMM CC(=O)Nc1cc(=O)[n-]c(SCc2ccc(C(C)(C)C)cc2)n1 ZINC000073223506 216367057 /nfs/dbraw/zinc/36/70/57/216367057.db2.gz MRFXHCWDSYRUJX-UHFFFAOYSA-N -1 1 331.441 3.730 1 0 EHAFMM O=C([O-])[C@H](c1ccccc1C(F)(F)F)N1CCc2ccccc2C1 ZINC000103268934 219280251 /nfs/dbraw/zinc/28/02/51/219280251.db2.gz CFBUKMNZOCMAHS-INIZCTEOSA-N -1 1 335.325 3.889 1 0 EHAFMM O=C1C[C@H](c2cccc(Br)c2)Oc2cc([O-])cc(O)c21 ZINC000040863331 213395320 /nfs/dbraw/zinc/39/53/20/213395320.db2.gz NYKQDHRWOHMWTF-CYBMUJFWSA-N -1 1 335.153 3.567 1 0 EHAFMM O=C1[N-]C(=O)C(=Cc2cccc(-c3cc(=O)c4ccccc4o3)c2)S1 ZINC000098084056 219081215 /nfs/dbraw/zinc/08/12/15/219081215.db2.gz JWZOTSXNISXUQW-RQZCQDPDSA-N -1 1 349.367 3.784 1 0 EHAFMM Clc1cccc(Nc2nc(-c3nnn[n-]3)cc3sccc32)c1 ZINC000066101639 215011640 /nfs/dbraw/zinc/01/16/40/215011640.db2.gz NWIMKTFZXUQFDX-UHFFFAOYSA-N -1 1 328.788 3.873 1 0 EHAFMM Clc1cccc(Nc2nc(-c3nn[n-]n3)cc3sccc32)c1 ZINC000066101639 215011643 /nfs/dbraw/zinc/01/16/43/215011643.db2.gz NWIMKTFZXUQFDX-UHFFFAOYSA-N -1 1 328.788 3.873 1 0 EHAFMM O=C1[N-]C(=O)C(=Cc2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1 ZINC000040954225 213403754 /nfs/dbraw/zinc/40/37/54/213403754.db2.gz CPOGJBIESQVDFW-MFOYZWKCSA-N -1 1 349.367 3.784 1 0 EHAFMM Clc1ccc(Oc2cncc3sc(-c4nn[n-]n4)cc32)cc1 ZINC000040379182 213294526 /nfs/dbraw/zinc/29/45/26/213294526.db2.gz ULMZCAWRPCELOE-UHFFFAOYSA-N -1 1 329.772 3.922 1 0 EHAFMM Cc1c([O-])ccc2cc(-n3cc(/C=C/c4ccccc4)nn3)c(=O)oc12 ZINC000053297272 214174679 /nfs/dbraw/zinc/17/46/79/214174679.db2.gz NCWWSNRXNDZDPR-VQHVLOKHSA-N -1 1 345.358 3.558 1 0 EHAFMM COc1c(OC(C)C)cc([O-])c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000103208068 219270749 /nfs/dbraw/zinc/27/07/49/219270749.db2.gz OBNGERGWZDHLKG-UHFFFAOYSA-N -1 1 342.347 3.667 1 0 EHAFMM CC(C)=CCc1c(O)ccc([C@H]2COc3cc([O-])ccc3C2=O)c1O ZINC000003870707 290998930 /nfs/dbraw/zinc/99/89/30/290998930.db2.gz LNXMEHXPWCVVID-MRXNPFEDSA-N -1 1 340.375 3.671 1 0 biogenic,in-vitro EHAFMM Cc1ccc([C@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000100644699 219103512 /nfs/dbraw/zinc/10/35/12/219103512.db2.gz VVNCPCPSSPVRCK-CYBMUJFWSA-N -1 1 339.420 3.993 1 0 EHAFMM CC1(C)C=Cc2c(O)ccc([C@@H]3COc4cc([O-])ccc4C3=O)c2O1 ZINC000003871110 560190859 /nfs/dbraw/zinc/19/08/59/560190859.db2.gz NUHWTADXTBESTA-HNNXBMFYSA-N -1 1 338.359 3.641 1 0 in-vitro EHAFMM CCOc1cc(=O)c2c([O-])c(OCC)c(-c3ccccc3)oc-2c1 ZINC000013672217 560220062 /nfs/dbraw/zinc/22/00/62/560220062.db2.gz ZPEWNDIPSPULBP-UHFFFAOYSA-N -1 1 326.348 3.963 1 0 in-vitro EHAFMM Cc1c(=O)[n-]c(SC2CCCC2)nc1Cc1c(F)cccc1F ZINC000009692002 211116948 /nfs/dbraw/zinc/11/69/48/211116948.db2.gz JDNVZVKHBJZAPU-UHFFFAOYSA-N -1 1 336.407 3.982 1 0 EHAFMM Cc1ccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000100644697 219103215 /nfs/dbraw/zinc/10/32/15/219103215.db2.gz VVNCPCPSSPVRCK-ZDUSSCGKSA-N -1 1 339.420 3.993 1 0 EHAFMM CCOc1cccc2c1Oc1nc(-c3ccccc3O)[n-]c(=O)c1C2 ZINC000004169838 210137770 /nfs/dbraw/zinc/13/77/70/210137770.db2.gz KOJAKNAMQGXILI-UHFFFAOYSA-N -1 1 336.347 3.650 1 0 EHAFMM CC(C)=CCc1c(O)ccc([C@@H]2COc3cc([O-])ccc3C2=O)c1O ZINC000003870706 560190884 /nfs/dbraw/zinc/19/08/84/560190884.db2.gz LNXMEHXPWCVVID-INIZCTEOSA-N -1 1 340.375 3.671 1 0 in-vitro EHAFMM Clc1ccc(Cn2nc(-c3nnn[n-]3)c3ccccc32)c(Cl)c1 ZINC000167730866 226198500 /nfs/dbraw/zinc/19/85/00/226198500.db2.gz UIWBVUJFRDRMKF-UHFFFAOYSA-N -1 1 345.193 3.572 1 0 EHAFMM Clc1ccc(Cn2nc(-c3nn[n-]n3)c3ccccc32)c(Cl)c1 ZINC000167730866 226198503 /nfs/dbraw/zinc/19/85/03/226198503.db2.gz UIWBVUJFRDRMKF-UHFFFAOYSA-N -1 1 345.193 3.572 1 0 EHAFMM Cc1nc(-c2ccc(CN(C)Cc3ccsc3)cc2)[n-]c(=O)c1F ZINC000020363812 212122296 /nfs/dbraw/zinc/12/22/96/212122296.db2.gz SYKRJRBQNOKWEH-UHFFFAOYSA-N -1 1 343.427 3.990 1 0 EHAFMM C[C@H]1CCC(=Nc2ccc3ccccc3c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100787889 219106734 /nfs/dbraw/zinc/10/67/34/219106734.db2.gz DJKXBBHCQZSGMB-LBPRGKRZSA-N -1 1 347.374 3.512 1 0 EHAFMM O=C([O-])[C@@H](c1ccccc1C(F)(F)F)N1CCc2ccccc2C1 ZINC000103268937 219279763 /nfs/dbraw/zinc/27/97/63/219279763.db2.gz CFBUKMNZOCMAHS-MRXNPFEDSA-N -1 1 335.325 3.889 1 0 EHAFMM CCOn1c(=S)[n-]c(=O)c(CC)c1Sc1cc(C)cc(C)c1 ZINC000103186241 219267134 /nfs/dbraw/zinc/26/71/34/219267134.db2.gz AOIPDYGWJICULF-UHFFFAOYSA-N -1 1 336.482 3.685 1 0 EHAFMM CCCCCOC[C@H](CO[P@](=O)([O-])OC)OCCCCC ZINC000013760005 519085070 /nfs/dbraw/zinc/08/50/70/519085070.db2.gz FAPLIUDWFWTHIL-CQSZACIVSA-N -1 1 326.370 3.532 1 0 EHAFMM CCN(C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066259177 215028210 /nfs/dbraw/zinc/02/82/10/215028210.db2.gz SLCHLEMDQSMYSS-CYBMUJFWSA-N -1 1 349.736 3.583 1 0 EHAFMM CO[C@]1(C)C[C@@H](c2ccccc2)c2c(=O)oc3cc([O-])ccc3c2O1 ZINC000027557340 212563633 /nfs/dbraw/zinc/56/36/33/212563633.db2.gz MELHIKRKNJZGHR-YWZLYKJASA-N -1 1 338.359 3.776 1 0 EHAFMM CCc1ccc2[n-]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1 ZINC000004903862 210318260 /nfs/dbraw/zinc/31/82/60/210318260.db2.gz JLDREURYNYUGAQ-UHFFFAOYSA-N -1 1 341.432 3.540 3 0 EHAFMM O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1 ZINC000029216956 212658295 /nfs/dbraw/zinc/65/82/95/212658295.db2.gz JZKZMHQMKLJMGG-TZIWHRDSSA-N -1 1 348.354 3.904 1 0 EHAFMM