smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(O)c12 ZINC000004522189 552462665 /nfs/dbraw/zinc/46/26/65/552462665.db2.gz WYHGGBPOJRORSG-OCOZRVBESA-N -2 1 580.582 2.627 40 10 KFCBML O=C([O-])CN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])SC1=S ZINC000029491953 553845237 /nfs/dbraw/zinc/84/52/37/553845237.db2.gz RSORDVYPEDPXIA-KRXBUXKQSA-N -2 1 547.133 2.887 40 10 KFCBML Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000072099783 553640090 /nfs/dbraw/zinc/64/00/90/553640090.db2.gz ZYEKPKUEHLUSET-AVYQFLCFSA-N -2 1 570.605 2.980 40 10 KFCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000072099783 553640087 /nfs/dbraw/zinc/64/00/87/553640087.db2.gz ZYEKPKUEHLUSET-AVYQFLCFSA-N -3 1 570.605 2.980 40 10 KFCBML COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cc(I)cc(I)c3[O-])C2=O)cc1 ZINC000100165562 554236553 /nfs/dbraw/zinc/23/65/53/554236553.db2.gz GXRDZZDHUCTVAH-NTUHNPAUSA-N -2 1 590.111 2.849 40 10 KFCBML COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000100236909 554258821 /nfs/dbraw/zinc/25/88/21/554258821.db2.gz UUXUGJLHSZYYGH-VGOFMYFVSA-N -2 1 552.346 2.834 40 10 KFCBML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(O)c12 ZINC000104342713 571379325 /nfs/dbraw/zinc/37/93/25/571379325.db2.gz WYHGGBPOJRORSG-IZHYLOQSSA-N -2 1 580.582 2.627 40 10 KFCBML Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964768 571449097 /nfs/dbraw/zinc/44/90/97/571449097.db2.gz ZYEKPKUEHLUSET-AKWAMILKSA-N -2 1 570.605 2.980 40 10 KFCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964768 571449096 /nfs/dbraw/zinc/44/90/96/571449096.db2.gz ZYEKPKUEHLUSET-AKWAMILKSA-N -3 1 570.605 2.980 40 10 KFCBML Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964794 571449100 /nfs/dbraw/zinc/44/91/00/571449100.db2.gz ZYEKPKUEHLUSET-BUFKRQNUSA-N -2 1 570.605 2.980 40 10 KFCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000135964794 571449099 /nfs/dbraw/zinc/44/90/99/571449099.db2.gz ZYEKPKUEHLUSET-BUFKRQNUSA-N -3 1 570.605 2.980 40 10 KFCBML Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000256016968 572305096 /nfs/dbraw/zinc/30/50/96/572305096.db2.gz ZYEKPKUEHLUSET-RYXMBWSDSA-N -2 1 570.605 2.980 40 10 KFCBML Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C ZINC000256016968 572305094 /nfs/dbraw/zinc/30/50/94/572305094.db2.gz ZYEKPKUEHLUSET-RYXMBWSDSA-N -3 1 570.605 2.980 40 10 KFCBML O=C([O-])COc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1I ZINC000408776570 1059570906 /nfs/dbraw/zinc/57/09/06/1059570906.db2.gz WABMMZOKNWDFEJ-FPYGCLRLSA-N -2 1 547.133 2.848 40 10 KFCBML COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000408910064 1059018697 /nfs/dbraw/zinc/01/86/97/1059018697.db2.gz IYSWCGONLLPJFC-VGOFMYFVSA-N -2 1 505.346 2.991 40 10 KFCBML COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000408910458 1059582771 /nfs/dbraw/zinc/58/27/71/1059582771.db2.gz KJHSIEOSWFNYDO-VGOFMYFVSA-N -2 1 505.346 2.991 40 10 KFCBML COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408912370 1059018743 /nfs/dbraw/zinc/01/87/43/1059018743.db2.gz FLZXXZXGRKKUOO-VGOFMYFVSA-N -2 1 552.346 2.834 40 10 KFCBML COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408912481 1059582180 /nfs/dbraw/zinc/58/21/80/1059582180.db2.gz GTWWWRDJXCLRPH-VGOFMYFVSA-N -2 1 505.346 2.991 40 10 KFCBML CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408915791 1059019055 /nfs/dbraw/zinc/01/90/55/1059019055.db2.gz YRJHDGUWUFMWLK-RIYZIHGNSA-N -2 1 522.320 2.825 40 10 KFCBML O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(I)cc(I)c1[O-] ZINC000408950379 1059024105 /nfs/dbraw/zinc/02/41/05/1059024105.db2.gz JMOLRQGEHXTTRM-NYYWCZLTSA-N -2 1 604.094 2.997 40 10 KFCBML CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067614 1059670193 /nfs/dbraw/zinc/67/01/93/1059670193.db2.gz GHPRYWLLAAKPKJ-UHFFFAOYSA-N -2 1 536.278 2.717 40 10 KFCBML CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067614 1059670188 /nfs/dbraw/zinc/67/01/88/1059670188.db2.gz GHPRYWLLAAKPKJ-UHFFFAOYSA-N -2 1 536.278 2.717 40 10 KFCBML CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073999 1059669220 /nfs/dbraw/zinc/66/92/20/1059669220.db2.gz PASQWMLRZCHCMN-UHFFFAOYSA-N -2 1 552.346 2.881 40 10 KFCBML