smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(N2C(=O)[N-]C(=O)/C(=C\c3ccc([O-])c(Br)c3)C2=O)cc1 ZINC000408941826 556896435 /nfs/dbraw/zinc/89/64/35/556896435.db2.gz PWBCTJVZSSMBSZ-KPKJPENVSA-N -3 3 431.198 2.519 40 10 IFCBHL O=C([O-])[C@H]1CN[C@H](c2cc(Br)cc(I)c2[O-])S1 ZINC000408977807 556907014 /nfs/dbraw/zinc/90/70/14/556907014.db2.gz KBDKYNUZQLPECW-APPZFPTMSA-N -2 3 430.061 2.548 40 10 IFCBHL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1C ZINC000001213103 557120466 /nfs/dbraw/zinc/12/04/66/557120466.db2.gz FQWZRCKBUMWJMY-YBFXNURJSA-N -2 3 427.416 2.908 40 10 IFCBHL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(I)c2)C1=O ZINC000014132822 557421594 /nfs/dbraw/zinc/42/15/94/557421594.db2.gz NSQBDZOKHQPSQD-XYOKQWHBSA-N -2 3 448.216 2.972 40 10 IFCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Cl)c1[O-] ZINC000408897431 556883076 /nfs/dbraw/zinc/88/30/76/556883076.db2.gz WYUMLHDOJYDGSC-RIYZIHGNSA-N -2 3 444.827 2.897 40 10 IFCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-] ZINC000408952375 556898876 /nfs/dbraw/zinc/89/88/76/556898876.db2.gz NMCOGRYZBMRWFQ-LFYBBSHMSA-N -2 3 430.800 2.839 40 10 IFCBHL O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000408961173 556900840 /nfs/dbraw/zinc/90/08/40/556900840.db2.gz BDBGPYKMYJRPFH-XYOKQWHBSA-N -2 3 434.189 2.663 40 10 IFCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc(Br)c1[O-] ZINC000409245699 557027382 /nfs/dbraw/zinc/02/73/82/557027382.db2.gz XSMQBGNYVMLRGY-WUXMJOGZSA-N -2 3 432.230 2.615 40 10 IFCBHL O=C([O-])c1cccc(S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2c([O-])ccc3ccccc32)c1 ZINC000001642143 555707901 /nfs/dbraw/zinc/70/79/01/555707901.db2.gz IGYZXJCGDWQACZ-LJQANCHMSA-N -3 3 444.490 2.711 40 10 IFCBHL CCCc1nc(SC(=Cc2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])n[n-]1 ZINC000408631236 556002812 /nfs/dbraw/zinc/00/28/12/556002812.db2.gz GQTWVPXITXIGKU-FOWTUZBSSA-N -2 3 432.506 2.635 40 10 IFCBHL O=C([O-])[C@@H]1CN[C@H](c2cc(Br)cc(I)c2[O-])S1 ZINC000408977813 556907020 /nfs/dbraw/zinc/90/70/20/556907020.db2.gz KBDKYNUZQLPECW-CBAPKCEASA-N -2 3 430.061 2.548 40 10 IFCBHL O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=N[N-]c1ccccn1 ZINC000299888513 556708213 /nfs/dbraw/zinc/70/82/13/556708213.db2.gz MJTZJDRAIFALLM-UHFFFAOYSA-N -4 3 425.400 2.555 40 10 IFCBHL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=N[N-]c1ccccn1 ZINC000299888513 556708219 /nfs/dbraw/zinc/70/82/19/556708219.db2.gz MJTZJDRAIFALLM-UHFFFAOYSA-N -3 3 425.400 2.555 40 10 IFCBHL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3[O-])C2=O)cc1 ZINC000408888548 556878786 /nfs/dbraw/zinc/87/87/86/556878786.db2.gz WXUUBJZAZAACJP-NTEUORMPSA-N -2 3 445.225 2.608 40 10 IFCBHL O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000409195971 556994168 /nfs/dbraw/zinc/99/41/68/556994168.db2.gz XSJSPNUYDPQYCA-KPKJPENVSA-N -3 3 447.266 2.684 40 10 IFCBHL O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)ccc1[O-] ZINC000408884748 556877799 /nfs/dbraw/zinc/87/77/99/556877799.db2.gz VHOLBWTUSLZRRY-NTUHNPAUSA-N -2 3 432.186 2.729 40 10 IFCBHL O=C([O-])c1cccc(S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2c([O-])ccc3ccccc32)c1 ZINC000005955484 556070793 /nfs/dbraw/zinc/07/07/93/556070793.db2.gz IGYZXJCGDWQACZ-IBGZPJMESA-N -3 3 444.490 2.711 40 10 IFCBHL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000408887501 556879318 /nfs/dbraw/zinc/87/93/18/556879318.db2.gz OXOATWOWIYELCE-GHXNOFRVSA-N -2 3 433.283 2.995 40 10 IFCBHL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000408956692 556900157 /nfs/dbraw/zinc/90/01/57/556900157.db2.gz XYPYSGYTIKZZMK-VZUCSPMQSA-N -2 3 431.198 2.550 40 10 IFCBHL O=C([O-])[C@H]1CN[C@@H](c2cc(Br)cc(I)c2[O-])S1 ZINC000408977817 556907037 /nfs/dbraw/zinc/90/70/37/556907037.db2.gz KBDKYNUZQLPECW-VXNVDRBHSA-N -2 3 430.061 2.548 40 10 IFCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(Br)c1[O-] ZINC000409392463 557096885 /nfs/dbraw/zinc/09/68/85/557096885.db2.gz MSWCQEKOGYWQLA-KPKJPENVSA-N -2 3 432.230 2.615 40 10 IFCBHL COc1cc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(Cl)c1[O-] ZINC000036613144 556507455 /nfs/dbraw/zinc/50/74/55/556507455.db2.gz VFVMFDUPUUNMQL-NJQKBMNKSA-N -3 3 431.875 2.573 40 10 IFCBHL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)ccc1[O-] ZINC000408846781 556869207 /nfs/dbraw/zinc/86/92/07/556869207.db2.gz KXTWVYWYNYSSKT-WUXMJOGZSA-N -2 3 431.198 2.550 40 10 IFCBHL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1 ZINC000408895582 556880878 /nfs/dbraw/zinc/88/08/78/556880878.db2.gz NJPSXWYJNPOONG-NTUHNPAUSA-N -2 3 430.800 2.507 40 10 IFCBHL COc1cc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(Cl)c1[O-] ZINC000036613143 556507527 /nfs/dbraw/zinc/50/75/27/556507527.db2.gz VFVMFDUPUUNMQL-ISAHRAOESA-N -3 3 431.875 2.573 40 10 IFCBHL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1 ZINC000016194192 556589589 /nfs/dbraw/zinc/58/95/89/556589589.db2.gz GLHRGDMNQYLPDA-JYRVWZFOSA-N -2 3 445.225 2.608 40 10 IFCBHL CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1 ZINC000408881845 556878244 /nfs/dbraw/zinc/87/82/44/556878244.db2.gz OSMOPICDFLCXNW-RIYZIHGNSA-N -2 3 444.827 2.897 40 10 IFCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Cl)c1[O-] ZINC000408938598 556897202 /nfs/dbraw/zinc/89/72/02/556897202.db2.gz LDTCUWUGOYHZBI-NTUHNPAUSA-N -3 3 430.800 2.809 40 10 IFCBHL O=C([O-])[C@@H]1CN[C@@H](c2cc(Br)cc(I)c2[O-])S1 ZINC000408977815 556907058 /nfs/dbraw/zinc/90/70/58/556907058.db2.gz KBDKYNUZQLPECW-IONNQARKSA-N -2 3 430.061 2.548 40 10 IFCBHL O=C1C=C([O-])C=CC1=NNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000254794127 568644874 /nfs/dbraw/zinc/64/48/74/568644874.db2.gz BTEWRTUJKSQHIE-UHFFFAOYSA-N -4 3 440.411 2.865 40 10 IFCBHL O=C1C=CC(=NNc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)C([O-])=C1 ZINC000254794127 568644876 /nfs/dbraw/zinc/64/48/76/568644876.db2.gz BTEWRTUJKSQHIE-UHFFFAOYSA-N -4 3 440.411 2.865 40 10 IFCBHL