smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-] ZINC000034073912 563111992 /nfs/dbraw/zinc/11/19/92/563111992.db2.gz JNXONJSMGZULEQ-UHFFFAOYSA-N -1 0 458.967 4.611 1 10 JJCFRM O=C(COc1ccccc1)N[C@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000040404284 563139852 /nfs/dbraw/zinc/13/98/52/563139852.db2.gz PZGYPDNJITYKKY-JOCHJYFZSA-N -1 0 463.877 4.787 1 10 JJCFRM O=C(COc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000040404281 563139914 /nfs/dbraw/zinc/13/99/14/563139914.db2.gz PZGYPDNJITYKKY-QFIPXVFZSA-N -1 0 463.877 4.787 1 10 JJCFRM O=c1cc(CSc2nnc(-c3ccncc3)o2)[n-]n1-c1c2ccccc2nc2ccccc21 ZINC000049111397 563202267 /nfs/dbraw/zinc/20/22/67/563202267.db2.gz NBUUAKVPGDCJOL-UHFFFAOYSA-N -1 0 452.499 4.718 1 10 JJCFRM CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(Cl)cc1)CCc1cc(O)c([O-])c(O)c1-2 ZINC000001628470 562921760 /nfs/dbraw/zinc/92/17/60/562921760.db2.gz BYNHVIFASNCTLV-KRWDZBQOSA-N -1 0 469.946 4.623 1 10 JJCFRM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1O ZINC000045290744 563184947 /nfs/dbraw/zinc/18/49/47/563184947.db2.gz UTVGZCSSZVFKFV-MOSHPQCFSA-N -1 0 451.525 4.794 1 10 JJCFRM Cc1ccc(C)n1-c1ccccc1[C@@H]1C=Cn2c(=O)[n-]nc3c(OC(C)C)c(OC(C)C)c(=O)c1c2-3 ZINC000005542869 562934096 /nfs/dbraw/zinc/93/40/96/562934096.db2.gz PNFHIVLFAPPWPH-FQEVSTJZSA-N -1 0 486.572 4.635 1 10 JJCFRM Cc1ccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(-c3cnco3)cc2)cn1 ZINC000038734026 563135294 /nfs/dbraw/zinc/13/52/94/563135294.db2.gz LMCTYGSRGRBZQE-UHFFFAOYSA-N -1 0 453.907 4.730 1 10 JJCFRM O=S(=O)([N-]c1ccc(O)c(-c2c3c(ccc2O)OCO3)c1)c1cc(Cl)ccc1Cl ZINC000040407062 563140287 /nfs/dbraw/zinc/14/02/87/563140287.db2.gz LLHFIAUGEBTPHF-UHFFFAOYSA-N -1 0 454.287 4.601 1 10 JJCFRM Cc1cccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(-c3cnco3)cc2)n1 ZINC000034073378 563111999 /nfs/dbraw/zinc/11/19/99/563111999.db2.gz XKQBFQCHXFDUKO-UHFFFAOYSA-N -1 0 453.907 4.730 1 10 JJCFRM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000036413409 563130074 /nfs/dbraw/zinc/13/00/74/563130074.db2.gz DBOOVRFZCUSBJF-UHFFFAOYSA-N -1 0 475.364 4.663 1 10 JJCFRM COc1ccc(S(=O)(=O)[N-]c2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1OC ZINC000013776382 562990903 /nfs/dbraw/zinc/99/09/03/562990903.db2.gz HEONEOMFRWFNEL-UHFFFAOYSA-N -1 0 462.446 4.786 1 10 JJCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccncc3)c2)SC1=S ZINC000028360214 563061718 /nfs/dbraw/zinc/06/17/18/563061718.db2.gz XAEZEZTVYTUTBL-XKZIYDEJSA-N -1 0 492.578 4.525 1 10 JJCFRM O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000028870678 563084198 /nfs/dbraw/zinc/08/41/98/563084198.db2.gz PKEAWWKMYSOLJL-UHFFFAOYSA-N -1 0 480.905 4.676 1 10 JJCFRM Cc1cc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(-c3cnco3)cc2)ccn1 ZINC000038514377 563134877 /nfs/dbraw/zinc/13/48/77/563134877.db2.gz HVZHPEYTMAOZRT-UHFFFAOYSA-N -1 0 453.907 4.730 1 10 JJCFRM O=C(NCCCc1ccccc1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000045283968 563183532 /nfs/dbraw/zinc/18/35/32/563183532.db2.gz OAWUNZLJZKZIPP-UHFFFAOYSA-N -1 0 487.006 4.508 1 10 JJCFRM Cc1c(C(=O)[O-])cncc1-c1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)o1 ZINC000045286681 563184044 /nfs/dbraw/zinc/18/40/44/563184044.db2.gz HRFLPZQCDIGTAT-JAIQZWGSSA-N -1 0 450.541 4.792 1 10 JJCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccnc3)c2)SC1=S ZINC000028352034 563061198 /nfs/dbraw/zinc/06/11/98/563061198.db2.gz HQACTTWMKFLCSS-UUYOSTAYSA-N -1 0 492.578 4.525 1 10 JJCFRM CC1(c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3C(=O)c3cccnc3)cc2)CCOCC1 ZINC000038310368 563133800 /nfs/dbraw/zinc/13/38/00/563133800.db2.gz IURAIAJMBHUDBN-UHFFFAOYSA-N -1 0 470.978 4.835 1 10 JJCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000040953676 563160357 /nfs/dbraw/zinc/16/03/57/563160357.db2.gz SZDMMMDMLDBHCB-UHFFFAOYSA-N -1 0 484.533 4.625 1 10 JJCFRM Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1ccc(C(=O)[O-])cc1 ZINC000045245779 563181827 /nfs/dbraw/zinc/18/18/27/563181827.db2.gz YFLJWJLKFDKUEP-OCEACIFDSA-N -1 0 460.446 4.748 1 10 JJCFRM O=C(c1ccc(-c2ccccc2)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1 ZINC000035065168 563118743 /nfs/dbraw/zinc/11/87/43/563118743.db2.gz FEYADASVMBHYMC-UHFFFAOYSA-N -1 0 478.599 4.785 1 10 JJCFRM CCOc1ccc([N-]S(=O)(=O)c2c3nonc3ccc2Nc2ccc(OCC)cc2)cc1 ZINC000045189426 563175185 /nfs/dbraw/zinc/17/51/85/563175185.db2.gz FKYJGNNMVOHTBA-UHFFFAOYSA-N -1 0 454.508 4.565 1 10 JJCFRM COc1ccc2nc3ccccc3c(-n3[n-]c(CSc4nnc(-c5ccncc5)o4)cc3=O)c2c1 ZINC000049068085 563200911 /nfs/dbraw/zinc/20/09/11/563200911.db2.gz GMKFYOOGQPLOKC-UHFFFAOYSA-N -1 0 482.525 4.727 1 10 JJCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000045355160 563192322 /nfs/dbraw/zinc/19/23/22/563192322.db2.gz LBWABNLVVJJHCX-UHFFFAOYSA-N -1 0 486.505 4.827 1 10 JJCFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCCCc1ccccc1)C2=O ZINC000049793156 563203970 /nfs/dbraw/zinc/20/39/70/563203970.db2.gz WNVSHRNBSGPDHY-UHFFFAOYSA-N -1 0 476.916 4.909 1 10 JJCFRM O=C1CCCC[C@@H]1Cc1c(Br)c(O)c([O-])c(Br)c1Br ZINC000014769554 563006381 /nfs/dbraw/zinc/00/63/81/563006381.db2.gz LLMBLIAKCCQZSI-ZCFIWIBFSA-N -1 0 456.956 4.687 1 10 JJCFRM O=C(Cn1c(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc2ccccc21)Nc1ccccc1 ZINC000045339509 563191080 /nfs/dbraw/zinc/19/10/80/563191080.db2.gz HANOXHIUEHZYHQ-JCMHNJIXSA-N -1 0 482.471 4.926 1 10 JJCFRM O=C(Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1)c1ccccc1[S-] ZINC000028128162 563057136 /nfs/dbraw/zinc/05/71/36/563057136.db2.gz JQEBKNDTHKOSGV-UHFFFAOYSA-N -1 0 456.552 4.884 1 10 JJCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCCc1ccc(Br)cc1)CC2 ZINC000029131760 563097257 /nfs/dbraw/zinc/09/72/57/563097257.db2.gz PEHDXIUGSKXPKF-UHFFFAOYSA-N -1 0 476.223 4.642 1 10 JJCFRM Cc1cc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc[n+]1[O-] ZINC000038801708 563135464 /nfs/dbraw/zinc/13/54/64/563135464.db2.gz ZTNLUDSKAPDYEE-UHFFFAOYSA-N -1 0 458.967 4.611 1 10 JJCFRM O=C(Cn1c(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc2ccccc21)Nc1ccccc1 ZINC000045337735 563190636 /nfs/dbraw/zinc/19/06/36/563190636.db2.gz ZQJYEGZBFIIBQT-JWGURIENSA-N -1 0 480.549 4.952 1 10 JJCFRM COc1ccccc1N1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccccc2)C(=O)[N-]C1=S ZINC000045371188 563193756 /nfs/dbraw/zinc/19/37/56/563193756.db2.gz NEVRQHBLBUGJCP-PGMHBOJBSA-N -1 0 467.550 4.530 1 10 JJCFRM O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000034208825 563112497 /nfs/dbraw/zinc/11/24/97/563112497.db2.gz XJNWBZFDSDEBRN-UHFFFAOYSA-N -1 0 456.829 4.665 1 10 JJCFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000028714322 563077589 /nfs/dbraw/zinc/07/75/89/563077589.db2.gz YWNIWYSIZUOBBC-NBPJVQFTSA-N -1 0 487.400 4.828 1 10 JJCFRM Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000029130725 563097085 /nfs/dbraw/zinc/09/70/85/563097085.db2.gz SLKPUOMONGLJQP-UHFFFAOYSA-N -1 0 485.521 4.778 1 10 JJCFRM Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1ccccc1C(=O)[O-] ZINC000045300970 563185661 /nfs/dbraw/zinc/18/56/61/563185661.db2.gz LVNBDYPUENWJPL-OCEACIFDSA-N -1 0 460.446 4.748 1 10 JJCFRM CSc1ccc2c(cc1=O)[C@@H](NC(=O)C13CC4CC(CC(C4)C1)C3)CCc1cc(O)c([O-])c(O)c1-2 ZINC000013779620 562991549 /nfs/dbraw/zinc/99/15/49/562991549.db2.gz PEKIAJGFWDEKHT-XVWUWYCTSA-N -1 0 493.625 4.872 1 10 JJCFRM