smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c([C@@H](Nc2ccccc2)c2ccccc2)ccc2cccnc21 ZINC000000037822 563970901 /nfs/dbraw/zinc/97/09/01/563970901.db2.gz OTNAVATYWOEDMK-FQEVSTJZSA-N -1 3 326.399 5.142 50 10 EKCAHM [O-]c1c([C@H](Nc2ccccc2)c2ccccc2)ccc2cccnc21 ZINC000000037823 205397719 /nfs/dbraw/zinc/39/77/19/205397719.db2.gz OTNAVATYWOEDMK-HXUWFJFHSA-N -1 3 326.399 5.142 50 10 EKCAHM [O-]c1ccc(Br)cc1CNc1cc(Cl)cc(Cl)c1 ZINC000000040889 563212706 /nfs/dbraw/zinc/21/27/06/563212706.db2.gz DLEAMTFAGKHVJR-UHFFFAOYSA-N -1 3 347.039 5.074 50 10 EKCAHM [O-]c1ccc2ccccc2c1CNc1nc(-c2ccccc2)cs1 ZINC000000174519 563252723 /nfs/dbraw/zinc/25/27/23/563252723.db2.gz HSAWOLLRYRFJIX-UHFFFAOYSA-N -1 3 332.428 5.281 50 10 EKCAHM Cc1ccccc1NCc1c([O-])ccc2cc(Br)ccc21 ZINC000000227388 563989039 /nfs/dbraw/zinc/98/90/39/563989039.db2.gz BMYAUIBRSJJCLM-UHFFFAOYSA-N -1 3 342.236 5.228 50 10 EKCAHM CCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000000308475 563279156 /nfs/dbraw/zinc/27/91/56/563279156.db2.gz SYPGMTTVMLIBER-QHCPKHFHSA-N -1 3 347.458 5.284 50 10 EKCAHM CCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000000308477 563279187 /nfs/dbraw/zinc/27/91/87/563279187.db2.gz SYPGMTTVMLIBER-HSZRJFAPSA-N -1 3 347.458 5.284 50 10 EKCAHM Cc1ccc([C@H](NC(=O)CC(C)C)c2c([O-])ccc3ccccc32)cc1 ZINC000000379089 563299757 /nfs/dbraw/zinc/29/97/57/563299757.db2.gz FKOJPBXMTMTTCN-QHCPKHFHSA-N -1 3 347.458 5.106 50 10 EKCAHM Cc1ccc([C@@H](NC(=O)CC(C)C)c2c([O-])ccc3ccccc32)cc1 ZINC000000379090 563299651 /nfs/dbraw/zinc/29/96/51/563299651.db2.gz FKOJPBXMTMTTCN-HSZRJFAPSA-N -1 3 347.458 5.106 50 10 EKCAHM CC(=O)c1ccc([O-])c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000000468780 564004740 /nfs/dbraw/zinc/00/47/40/564004740.db2.gz XNLLUKGSUWZNBI-GJYPPUQNSA-N -1 3 339.822 5.075 50 10 EKCAHM Cc1ccc(N[C@@H](c2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000000549260 564022921 /nfs/dbraw/zinc/02/29/21/564022921.db2.gz HUMXPASVXGPBQJ-NRFANRHFSA-N -1 3 340.426 5.450 50 10 in-vitro EKCAHM Cc1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000000549262 564022914 /nfs/dbraw/zinc/02/29/14/564022914.db2.gz HUMXPASVXGPBQJ-OAQYLSRUSA-N -1 3 340.426 5.450 50 10 in-vitro EKCAHM Cc1sc(NCc2cc(Cl)ccc2[O-])nc1-c1ccc(F)cc1 ZINC000000563464 563347586 /nfs/dbraw/zinc/34/75/86/563347586.db2.gz ZWMRJIYAMJISGK-UHFFFAOYSA-N -1 3 348.830 5.229 50 10 EKCAHM Cc1ccc2ccc([C@H](Nc3ccccc3)c3ccccc3)c([O-])c2n1 ZINC000001694070 563404291 /nfs/dbraw/zinc/40/42/91/563404291.db2.gz WEENRMPCSWFMTE-OAQYLSRUSA-N -1 3 340.426 5.450 50 10 in-vivo EKCAHM CCCCn1c2ccccc2nc1N[C@@H](C)c1cc(Cl)ccc1[O-] ZINC000001904735 563415877 /nfs/dbraw/zinc/41/58/77/563415877.db2.gz REVFJSSWVJIHOH-ZDUSSCGKSA-N -1 3 343.858 5.369 50 10 EKCAHM CCCCn1c2ccccc2nc1N[C@H](C)c1cc(Cl)ccc1[O-] ZINC000001904742 563415885 /nfs/dbraw/zinc/41/58/85/563415885.db2.gz REVFJSSWVJIHOH-CYBMUJFWSA-N -1 3 343.858 5.369 50 10 EKCAHM CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc2ccccc2c1[O-] ZINC000002534134 258049980 /nfs/dbraw/zinc/04/99/80/258049980.db2.gz RDNZDNZJUNAHHV-QGZVFWFLSA-N -1 3 327.424 5.008 50 10 EKCAHM [O-]c1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1 ZINC000002833369 563453618 /nfs/dbraw/zinc/45/36/18/563453618.db2.gz XJVWAHMGFGUBSI-UHFFFAOYSA-N -1 3 348.405 5.823 50 10 EKCAHM CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc2ccccc2c1[O-] ZINC000004237587 563498471 /nfs/dbraw/zinc/49/84/71/563498471.db2.gz RDNZDNZJUNAHHV-KRWDZBQOSA-N -1 3 327.424 5.008 50 10 EKCAHM CCCCC(=O)N[C@H](c1cccs1)c1ccc2ccccc2c1[O-] ZINC000004304281 564072301 /nfs/dbraw/zinc/07/23/01/564072301.db2.gz FOWWMCLSGQHXBO-IBGZPJMESA-N -1 3 339.460 5.003 50 10 EKCAHM CCCCC(=O)N[C@@H](c1cccs1)c1ccc2ccccc2c1[O-] ZINC000004304285 210165026 /nfs/dbraw/zinc/16/50/26/210165026.db2.gz FOWWMCLSGQHXBO-LJQANCHMSA-N -1 3 339.460 5.003 50 10 EKCAHM CC(=O)c1ccc([O-])c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000004332024 210172608 /nfs/dbraw/zinc/17/26/08/210172608.db2.gz XNLLUKGSUWZNBI-MDZRGWNJSA-N -1 3 339.822 5.075 50 10 EKCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@H](c2ccc(Cl)cc2)C1 ZINC000004419765 210190802 /nfs/dbraw/zinc/19/08/02/210190802.db2.gz FWCUYPZPXATWFB-FQEVSTJZSA-N -1 3 348.833 5.401 50 10 EKCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000004419766 210190193 /nfs/dbraw/zinc/19/01/93/210190193.db2.gz FWCUYPZPXATWFB-HXUWFJFHSA-N -1 3 348.833 5.401 50 10 EKCAHM CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H](c1ccccc1[O-])N2 ZINC000004498713 563734992 /nfs/dbraw/zinc/73/49/92/563734992.db2.gz UVCNDDNTCQRUKV-IBGZPJMESA-N -1 3 325.452 5.490 50 10 EKCAHM CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@H](c1ccccc1[O-])N2 ZINC000004498718 210204690 /nfs/dbraw/zinc/20/46/90/210204690.db2.gz UVCNDDNTCQRUKV-LJQANCHMSA-N -1 3 325.452 5.490 50 10 EKCAHM Cc1ccc(C2=N[C@H](C3CCCCC3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000004730025 210262583 /nfs/dbraw/zinc/26/25/83/210262583.db2.gz HFVMROITRALEQX-GMAHTHKFSA-N -1 3 348.490 5.131 50 10 EKCAHM Cc1ccc(C2=N[C@@H](C3CCCCC3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000004730026 210263120 /nfs/dbraw/zinc/26/31/20/210263120.db2.gz HFVMROITRALEQX-JTHBVZDNSA-N -1 3 348.490 5.131 50 10 EKCAHM Cc1ccc(C2=N[C@H](C3CCCCC3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000004730027 210262613 /nfs/dbraw/zinc/26/26/13/210262613.db2.gz HFVMROITRALEQX-GGAORHGYSA-N -1 3 348.490 5.131 50 10 EKCAHM Cc1ccc(C2=N[C@@H](C3CCCCC3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000004730028 210262115 /nfs/dbraw/zinc/26/21/15/210262115.db2.gz HFVMROITRALEQX-FYYLOGMGSA-N -1 3 348.490 5.131 50 10 EKCAHM [O-]c1c2cccnc2sc1-c1nc2ccccc2c2ccccc21 ZINC000006589986 564092413 /nfs/dbraw/zinc/09/24/13/564092413.db2.gz ZESHDKHMNMQHEB-UHFFFAOYSA-N -1 3 328.396 5.370 50 10 EKCAHM CC(=O)c1ccc([O-])c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000012380082 211361866 /nfs/dbraw/zinc/36/18/66/211361866.db2.gz XNLLUKGSUWZNBI-JTDSTZFVSA-N -1 3 339.822 5.075 50 10 EKCAHM CC(=O)c1ccc([O-])c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000012380084 211362306 /nfs/dbraw/zinc/36/23/06/211362306.db2.gz XNLLUKGSUWZNBI-GPMSIDNRSA-N -1 3 339.822 5.075 50 10 EKCAHM CN(Cc1ccccc1Cl)Cc1cc(Cl)c2ccccc2c1[O-] ZINC000013074330 563687268 /nfs/dbraw/zinc/68/72/68/563687268.db2.gz WKGYCCIGLVTRFK-UHFFFAOYSA-N -1 3 346.257 5.484 50 10 EKCAHM CCCCCn1c2ccccc2nc1NCc1cc(Cl)ccc1[O-] ZINC000013536722 563700435 /nfs/dbraw/zinc/70/04/35/563700435.db2.gz CNSKAHYZQSZQMY-UHFFFAOYSA-N -1 3 343.858 5.198 50 10 EKCAHM Cc1ccc2ccc([C@@H](Nc3ccccc3)c3ccccc3)c([O-])c2n1 ZINC000015965752 563801160 /nfs/dbraw/zinc/80/11/60/563801160.db2.gz WEENRMPCSWFMTE-NRFANRHFSA-N -1 3 340.426 5.450 50 10 in-vivo EKCAHM O=c1c2ccccc2c2nc3ccccc3[n-]c-2c1-c1ccccc1F ZINC000018180274 201994716 /nfs/dbraw/zinc/99/47/16/201994716.db2.gz WPCVJGWWJBZCRN-UHFFFAOYSA-N -1 3 340.357 5.448 50 10 EKCAHM O=C([O-])c1ccc(Cl)c(Nc2c3ccccc3nc3ccccc32)c1 ZINC000020059090 202030365 /nfs/dbraw/zinc/03/03/65/202030365.db2.gz QVPCKCSCWQGJMH-UHFFFAOYSA-N -1 3 348.789 5.483 50 10 EKCAHM [O-]c1ccc(Cl)cc1CNc1ccc(Cl)cc1C(F)(F)F ZINC000020546171 212145763 /nfs/dbraw/zinc/14/57/63/212145763.db2.gz WIMLPBXOPTUVCO-UHFFFAOYSA-N -1 3 336.140 5.330 50 10 EKCAHM Cc1c(Nc2c3ccccc3nc3ccccc32)cccc1C(=O)[O-] ZINC000020615546 202051035 /nfs/dbraw/zinc/05/10/35/202051035.db2.gz ZBQYQIQYTWHXKL-UHFFFAOYSA-N -1 3 328.371 5.138 50 10 EKCAHM [O-]c1ccc(Cl)cc1CNc1ccc(Cl)c(C(F)(F)F)c1 ZINC000037009860 213130489 /nfs/dbraw/zinc/13/04/89/213130489.db2.gz OZPRVLZAFYFSGH-UHFFFAOYSA-N -1 3 336.140 5.330 50 10 EKCAHM [O-]c1ccc(Cl)cc1CNc1ccc(Oc2ccccc2)cc1 ZINC000040487615 213316913 /nfs/dbraw/zinc/31/69/13/213316913.db2.gz BOMJOWAGPDDJKX-UHFFFAOYSA-N -1 3 325.795 5.450 50 10 EKCAHM CCCCc1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000044836137 563926717 /nfs/dbraw/zinc/92/67/17/563926717.db2.gz HTFSCWWZGZIPOL-UHFFFAOYSA-N -1 3 334.257 5.109 50 10 EKCAHM [O-]c1ccc(Br)cc1CNc1ccc(Cl)cc1Cl ZINC000044836205 563926691 /nfs/dbraw/zinc/92/66/91/563926691.db2.gz LQTUBAYSXXQINR-UHFFFAOYSA-N -1 3 347.039 5.074 50 10 EKCAHM [O-]c1ccc(Br)cc1CNc1cc(Cl)ccc1Cl ZINC000044836208 563926715 /nfs/dbraw/zinc/92/67/15/563926715.db2.gz WCNUYAWXZLYNFV-UHFFFAOYSA-N -1 3 347.039 5.074 50 10 EKCAHM [O-]c1ccc(Br)cc1CNc1ccc(Cl)c(Cl)c1 ZINC000044836212 563926687 /nfs/dbraw/zinc/92/66/87/563926687.db2.gz KZZWQPZILSSHJK-UHFFFAOYSA-N -1 3 347.039 5.074 50 10 EKCAHM CC(C)c1ccc2c(c1)CCCN2Cc1c([O-])ccc2ccccc21 ZINC000089893467 564114848 /nfs/dbraw/zinc/11/48/48/564114848.db2.gz PRXYVAQCMBWFPA-UHFFFAOYSA-N -1 3 331.459 5.622 50 10 EKCAHM