smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(O[C@@H](C)C(=O)[O-])c3)nc(=O)c2c1C ZINC001324762728 1066228811 /nfs/dbraw/zinc/22/88/11/1066228811.db2.gz GQGINBZARSSOES-HOXUKUGESA-N -2 3 462.911 4.059 20 0 JIADHL CC(C)c1ccc(C(=O)N2CC[C@@H](c3cccc(F)c3)[C@@H]([N-]C(=O)C(F)(F)F)C2)c([O-])c1 ZINC001300463244 1068801141 /nfs/dbraw/zinc/80/11/41/1068801141.db2.gz IJPCLHSSTOEUDM-HKUYNNGSSA-N -2 3 452.448 4.332 20 0 JIADHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1 ZINC001317946003 1066803733 /nfs/dbraw/zinc/80/37/33/1066803733.db2.gz JIETZSVRBPZHQB-FGZHOGPDSA-N -2 3 456.564 4.436 20 0 JIADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(C)n(CC3CC3)c2C)c1 ZINC001318257783 1066987167 /nfs/dbraw/zinc/98/71/67/1066987167.db2.gz MWLVHCWKZPZIQR-UHFFFAOYSA-N -2 3 469.563 4.282 20 0 JIADHL CC(=O)c1ccc(-c2ccc(C(=O)[N-]c3nnc([N-]S(=O)(=O)c4ccccc4)s3)o2)cc1 ZINC000614287842 1068308714 /nfs/dbraw/zinc/30/87/14/1068308714.db2.gz ZRGADVKJPYLARZ-UHFFFAOYSA-N -2 3 468.516 4.054 20 0 JIADHL CCc1ccc(-c2nc(C(=O)[N-]c3nnc([N-]S(=O)(=O)c4ccccc4)s3)cs2)cc1 ZINC001321776457 1067209357 /nfs/dbraw/zinc/20/93/57/1067209357.db2.gz BZPZXBXMFQOBBU-UHFFFAOYSA-N -2 3 471.589 4.277 20 0 JIADHL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2sc(-c3ccccc3)cc2OCc2ccccc2)s1 ZINC000492110669 1068094759 /nfs/dbraw/zinc/09/47/59/1068094759.db2.gz QWISQXOTGGJXPE-UHFFFAOYSA-N -2 3 486.600 4.469 20 0 JIADHL COc1cc(NC(=S)Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc32)c(OC)cc1Cl ZINC001200540516 1068856125 /nfs/dbraw/zinc/85/61/25/1068856125.db2.gz VCAKJLGBKSFPHK-UHFFFAOYSA-N -2 3 468.940 4.272 20 0 JIADHL O=C([O-])CCCOc1ccc(S(=O)(=O)[N-]c2cc(-n3cccc3)ccc2F)cc1Cl ZINC001338367946 1066550383 /nfs/dbraw/zinc/55/03/83/1066550383.db2.gz ZBWIYOFBMNQVPA-UHFFFAOYSA-N -2 3 452.891 4.314 20 0 JIADHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)cc1 ZINC001317946000 1066803701 /nfs/dbraw/zinc/80/37/01/1066803701.db2.gz JIETZSVRBPZHQB-FCHUYYIVSA-N -2 3 456.564 4.436 20 0 JIADHL CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)[O-])ccc1Cl ZINC001200310587 1068043582 /nfs/dbraw/zinc/04/35/82/1068043582.db2.gz OCNRNMZXBOIOEX-UHFFFAOYSA-N -2 3 461.989 4.474 20 0 JIADHL O=C([N-]c1nnc([N-]S(=O)(=O)c2ccccc2)s1)c1csc(Cc2ccc(Cl)cc2)n1 ZINC001321776887 1067209511 /nfs/dbraw/zinc/20/95/11/1067209511.db2.gz QBWWQPKJDPAJKM-UHFFFAOYSA-N -2 3 492.007 4.292 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(O[C@@H](C)C(=O)[O-])c3)nc(=O)c2c1C ZINC001324762736 1066228771 /nfs/dbraw/zinc/22/87/71/1066228771.db2.gz GQGINBZARSSOES-LUHPIMIVSA-N -2 3 462.911 4.059 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3ccc(OCC(=O)[O-])c(OC)c3)nc(=O)c2c1C ZINC001317674887 1066629696 /nfs/dbraw/zinc/62/96/96/1066629696.db2.gz XGHROCRZJIMBAD-KPKJPENVSA-N -2 3 478.910 4.091 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(OCCC(=O)[O-])c3)nc(=O)c2c1C ZINC001322132284 1067255202 /nfs/dbraw/zinc/25/52/02/1067255202.db2.gz CPILFJTYLAJPDE-GXDHUFHOSA-N -2 3 462.911 4.060 20 0 JIADHL Cc1nn(-c2ccccc2)c2sc(C(=O)[N-]c3nnc([N-]S(=O)(=O)c4ccccc4)s3)cc12 ZINC000614287474 1068309253 /nfs/dbraw/zinc/30/92/53/1068309253.db2.gz VHUPYAGETUKWES-UHFFFAOYSA-N -2 3 496.599 4.300 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(O[C@H](C)C(=O)[O-])c3)nc(=O)c2c1C ZINC001324762740 1066228667 /nfs/dbraw/zinc/22/86/67/1066228667.db2.gz GQGINBZARSSOES-RLIURORJSA-N -2 3 462.911 4.059 20 0 JIADHL COC(=O)c1ccc(F)c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])c1 ZINC001337363580 1066477414 /nfs/dbraw/zinc/47/74/14/1066477414.db2.gz SBQBSUGEBRKHSM-UHFFFAOYSA-N -2 3 478.885 4.024 20 0 JIADHL O=C([N-]c1nnc([N-]S(=O)(=O)c2ccccc2)s1)c1cc2c(cccc2Cl)s1 ZINC000614286724 1068308803 /nfs/dbraw/zinc/30/88/03/1068308803.db2.gz IYTOJFKBWNCZQN-UHFFFAOYSA-N -2 3 450.954 4.459 20 0 JIADHL COc1ccc(-c2cc([N-]S(=O)(=O)c3ccc(OCC(=O)[O-])c(Cl)c3)ccc2OC)cc1 ZINC001322199537 1067261812 /nfs/dbraw/zinc/26/18/12/1067261812.db2.gz JUMHIRYOQMXHBP-UHFFFAOYSA-N -2 3 477.922 4.288 20 0 JIADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cn2cc(C)c3ccccc32)c1 ZINC001338075845 1066528501 /nfs/dbraw/zinc/52/85/01/1066528501.db2.gz HMUDSHWATCSVEH-UHFFFAOYSA-N -2 3 465.531 4.103 20 0 JIADHL CCOC(=O)c1sc2ncnc([N-]c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)c2c1C ZINC001317904485 1066773842 /nfs/dbraw/zinc/77/38/42/1066773842.db2.gz SOELISMNZVBEFO-UHFFFAOYSA-N -2 3 486.419 4.111 20 0 JIADHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1 ZINC001317946005 1066803679 /nfs/dbraw/zinc/80/36/79/1066803679.db2.gz JIETZSVRBPZHQB-YADHBBJMSA-N -2 3 456.564 4.436 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3ccc(OCCC(=O)[O-])cc3)nc(=O)c2c1C ZINC001318981261 1067062936 /nfs/dbraw/zinc/06/29/36/1067062936.db2.gz HVTMICCEPNALCH-UVTDQMKNSA-N -2 3 462.911 4.472 20 0 JIADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)C2(c3ccccc3OC)CCC2)c1 ZINC001325269224 1066242755 /nfs/dbraw/zinc/24/27/55/1066242755.db2.gz KXEROTYGZYTQKK-UHFFFAOYSA-N -2 3 482.558 4.271 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3ccc(OCCC(=O)[O-])cc3)nc(=O)c2c1C ZINC001318981259 1067062992 /nfs/dbraw/zinc/06/29/92/1067062992.db2.gz HVTMICCEPNALCH-GXDHUFHOSA-N -2 3 462.911 4.472 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(O[C@H](C)C(=O)[O-])c3)nc(=O)c2c1C ZINC001324763013 1066228698 /nfs/dbraw/zinc/22/86/98/1066228698.db2.gz GQGINBZARSSOES-ZECSTPGPSA-N -2 3 462.911 4.059 20 0 JIADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(Cn3cccc3)cc2)c1 ZINC001318278672 1066998954 /nfs/dbraw/zinc/99/89/54/1066998954.db2.gz JUXOVXGQYAKHQP-UHFFFAOYSA-N -2 3 477.542 4.304 20 0 JIADHL CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[O-])cc1Cl ZINC001200309696 1068040376 /nfs/dbraw/zinc/04/03/76/1068040376.db2.gz DFWCXKOHCRMXJP-UHFFFAOYSA-N -2 3 461.989 4.474 20 0 JIADHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)cc1 ZINC001317946004 1066803767 /nfs/dbraw/zinc/80/37/67/1066803767.db2.gz JIETZSVRBPZHQB-VXKWHMMOSA-N -2 3 456.564 4.436 20 0 JIADHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(-c3ccc(OC)cc3)c2)cc1C(=O)[O-] ZINC001318213593 1066962564 /nfs/dbraw/zinc/96/25/64/1066962564.db2.gz GAVBKWMMOGMZLW-UHFFFAOYSA-N -2 3 457.504 4.269 20 0 JIADHL CCOC(=O)c1sc2[n-]c(C(Cl)=Cc3cccc(OCCC(=O)[O-])c3)nc(=O)c2c1C ZINC001322132291 1067255453 /nfs/dbraw/zinc/25/54/53/1067255453.db2.gz CPILFJTYLAJPDE-UVTDQMKNSA-N -2 3 462.911 4.060 20 0 JIADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(C)c3ccccc3n2)c1 ZINC001321706329 1067201994 /nfs/dbraw/zinc/20/19/94/1067201994.db2.gz LAUOWHMKCZGDNH-UHFFFAOYSA-N -2 3 463.515 4.311 20 0 JIADHL COCc1c(C(=O)[N-]c2nnc([N-]S(=O)(=O)c3ccccc3)s2)sc2cccc(F)c21 ZINC000614286810 1068308942 /nfs/dbraw/zinc/30/89/42/1068308942.db2.gz OTFQQRYLLDLAMZ-UHFFFAOYSA-N -2 3 478.552 4.091 20 0 JIADHL