smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[n-]1 ZINC000007342297 539456165 /nfs/dbraw/zinc/45/61/65/539456165.db2.gz BTRXOPNPNMUWFB-WQLSENKSSA-N -3 3 363.395 2.438 40 0 FEABHL CCCc1nc(SC(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)[O-])n[n-]1 ZINC000007342311 539455844 /nfs/dbraw/zinc/45/58/44/539455844.db2.gz MWMSLBUAGSYDQV-LCYFTJDESA-N -2 3 373.438 2.165 40 0 FEABHL O=C1[N-]C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])N1 ZINC000014210772 539598946 /nfs/dbraw/zinc/59/89/46/539598946.db2.gz KBPLQCNEBFZOQO-FARCUNLSSA-N -2 3 361.977 2.098 40 0 FEABHL COc1ccc(CC[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000008029925 204315510 /nfs/dbraw/zinc/31/55/10/204315510.db2.gz IEHDIDKRBLJBMW-UHFFFAOYSA-N -2 3 353.371 2.054 40 0 FEABHL CCc1nc(SC(=Cc2ccc(OCC#N)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000007342478 539456356 /nfs/dbraw/zinc/45/63/56/539456356.db2.gz AZILDIQNHGVZMS-LCYFTJDESA-N -2 3 360.395 2.496 40 0 FEABHL O=C(C[C@@H](c1ccccc1)c1c([O-])[nH]c(=S)[n-]c1=O)c1cccs1 ZINC000001085940 539337714 /nfs/dbraw/zinc/33/77/14/539337714.db2.gz RRSHPNNGXLNXGY-NSHDSACASA-N -2 3 358.444 2.252 40 0 FEABHL CCc1nc(SC(=Cc2ccc(N3CCOCC3)o2)C(=O)[O-])n[n-]1 ZINC000007342499 539455679 /nfs/dbraw/zinc/45/56/79/539455679.db2.gz MPOSNMRCBOUDIG-LUAWRHEFSA-N -2 3 350.400 2.015 40 0 FEABHL O=C1[N-]C(=O)c2cc(S(=O)(=O)c3ccccc3[O-])cc3cccc1c32 ZINC000685937125 571318965 /nfs/dbraw/zinc/31/89/65/571318965.db2.gz JSYLFNGUCIVHJM-UHFFFAOYSA-N -2 3 353.355 2.262 40 0 FEABHL Cc1c([O-])ccc2c(CC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)cc(=O)oc12 ZINC000103657608 543115925 /nfs/dbraw/zinc/11/59/25/543115925.db2.gz AAGZXUAWWBZQIW-BETUJISGSA-N -2 3 373.405 2.357 40 0 FEABHL Cn1c(=O)c([C@]2(C)N=NC([S-])N2c2ccccc2)c([O-])c2ccccc21 ZINC000104807783 222361569 /nfs/dbraw/zinc/36/15/69/222361569.db2.gz JFCBHQOTWJRLFP-LJQANCHMSA-N -2 3 366.446 2.316 40 0 FEABHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1[O-] ZINC000059474405 540865307 /nfs/dbraw/zinc/86/53/07/540865307.db2.gz QJOMCEITOLSRHM-UHFFFAOYSA-N -2 3 370.390 2.235 40 0 FEABHL O=C([O-])C1(C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)CCOCC1 ZINC000274968328 550568265 /nfs/dbraw/zinc/56/82/65/550568265.db2.gz KDXAFSKBIHRZMJ-UHFFFAOYSA-N -2 3 368.238 2.153 40 0 FEABHL COc1ccc(NC(=O)CSc2nc([O-])c(CC(C)C)c(=O)[n-]2)cc1 ZINC000013453806 220068139 /nfs/dbraw/zinc/06/81/39/220068139.db2.gz LJXUNQWZVKCGAW-UHFFFAOYSA-N -2 3 363.439 2.413 40 0 FEABHL CC(C)CCc1c([O-])nc(SCC(=O)NCc2ccco2)[n-]c1=O ZINC000013453881 220069007 /nfs/dbraw/zinc/06/90/07/220069007.db2.gz ZDBVAAXPLJTPJF-UHFFFAOYSA-N -2 3 351.428 2.066 40 0 FEABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccon3)cs2)no1 ZINC000013996937 220100696 /nfs/dbraw/zinc/10/06/96/220100696.db2.gz GKHQRZBFRCAWSV-UHFFFAOYSA-N -2 3 354.369 2.086 40 0 FEABHL CCCc1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[n-]1 ZINC000007342296 539456127 /nfs/dbraw/zinc/45/61/27/539456127.db2.gz CUPVABIHWYVYRL-WQLSENKSSA-N -3 3 363.395 2.438 40 0 FEABHL Cc1c([O-])c(C=O)c([O-])c2c1OC[C@@H](Cc1ccc3c(c1)OCO3)C2=O ZINC000013481902 206302420 /nfs/dbraw/zinc/30/24/20/206302420.db2.gz BXBGUZJWTCKDJY-LLVKDONJSA-N -2 3 356.330 2.381 40 0 biogenic,in-vitro FEABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N1CCOCC1 ZINC000217639099 132272379 /nfs/dbraw/zinc/27/23/79/132272379.db2.gz RYIBPFAWXVEXHR-UHFFFAOYSA-N -2 3 362.407 2.022 40 0 FEABHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000013362317 206300991 /nfs/dbraw/zinc/30/09/91/206300991.db2.gz OLSKNOUKXOBSPG-UHFFFAOYSA-N -2 3 352.343 2.283 40 0 FEABHL COC(=O)Cc1c([O-])c2c(=O)cc(C)cc-2oc1C(Cl)=CC(=O)[O-] ZINC000031160874 539899612 /nfs/dbraw/zinc/89/96/12/539899612.db2.gz OIGIYRMZWBAKKC-RMKNXTFCSA-N -2 3 352.726 2.187 40 0 biogenic,in-vitro FEABHL CCOc1cccc(/C=N/NC(=O)c2ccccc2[O-])c1OCC(=O)[O-] ZINC000006965003 539443042 /nfs/dbraw/zinc/44/30/42/539443042.db2.gz GXAXQNZPYYIILN-VXLYETTFSA-N -2 3 358.350 2.018 40 0 FEABHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)S(=O)(=O)[N-]C=N3)cc1C ZINC000015682360 539621742 /nfs/dbraw/zinc/62/17/42/539621742.db2.gz VLWZWNIYTXZFFB-UHFFFAOYSA-N -2 3 365.436 2.056 40 0 FEABHL Cn1c(=O)c([C@@]2(C)N=NC([S-])N2c2ccccc2)c([O-])c2ccccc21 ZINC000104807781 222361203 /nfs/dbraw/zinc/36/12/03/222361203.db2.gz JFCBHQOTWJRLFP-IBGZPJMESA-N -2 3 366.446 2.316 40 0 FEABHL CCCc1nc(SC(=Cc2ccc(N3CCOCC3)o2)C(=O)[O-])n[n-]1 ZINC000213381219 571307690 /nfs/dbraw/zinc/30/76/90/571307690.db2.gz DXUWGHGJPZTMOC-BENRWUELSA-N -2 3 364.427 2.405 40 0 FEABHL O=C(C[C@H](c1ccccc1)c1c([O-])[nH]c(=S)[n-]c1=O)c1cccs1 ZINC000001085939 210315399 /nfs/dbraw/zinc/31/53/99/210315399.db2.gz RRSHPNNGXLNXGY-LLVKDONJSA-N -2 3 358.444 2.252 40 0 FEABHL O=C([O-])c1cc(NC(=O)c2c[n-]c3ccccc3c2=O)cc(C(=O)[O-])c1 ZINC000005491525 539412148 /nfs/dbraw/zinc/41/21/48/539412148.db2.gz HYHCEAUFHPVINP-UHFFFAOYSA-N -3 3 352.302 2.177 40 0 FEABHL O=C([O-])c1cc(NC(=O)c2cnc3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000005491525 539412154 /nfs/dbraw/zinc/41/21/54/539412154.db2.gz HYHCEAUFHPVINP-UHFFFAOYSA-N -3 3 352.302 2.177 40 0 FEABHL COCCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217637711 548682099 /nfs/dbraw/zinc/68/20/99/548682099.db2.gz SZTLIKFIXIXTOE-UHFFFAOYSA-N -2 3 350.396 2.244 40 0 FEABHL CCc1c([O-])nc(SCC(=O)Nc2cc(Cl)ccc2OC)[n-]c1=O ZINC000035310920 539979872 /nfs/dbraw/zinc/97/98/72/539979872.db2.gz BOLSTZMAUIHWPC-UHFFFAOYSA-N -2 3 369.830 2.431 40 0 FEABHL O=C(NC(NC(=O)c1ccccc1[O-])c1ccccn1)c1ccccc1[O-] ZINC000001441030 539342208 /nfs/dbraw/zinc/34/22/08/539342208.db2.gz LURLHNQCNNZUKA-UHFFFAOYSA-N -2 3 363.373 2.351 40 0 FEABHL COc1ccccc1NC(=O)CSc1nc([O-])c(CC(C)C)c(=O)[n-]1 ZINC000013453811 220068674 /nfs/dbraw/zinc/06/86/74/220068674.db2.gz OJYRNDGJNHMWID-UHFFFAOYSA-N -2 3 363.439 2.413 40 0 FEABHL