smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)[N-]c4cccc(C)c4)ccc32)c1 ZINC000102415368 1069702568 /nfs/dbraw/zinc/70/25/68/1069702568.db2.gz UOBFIXGETIMCRK-UHFFFAOYSA-N -2 3 534.615 5.165 40 5 KKBBHL O=C([N-]c1nnc(CCSCCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)s2)s1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000163621583 571537885 /nfs/dbraw/zinc/53/78/85/571537885.db2.gz XZFIDOFWKCHUSV-UHFFFAOYSA-N -2 3 655.527 5.536 40 5 KKBBHL O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 ZINC000216342381 571595087 /nfs/dbraw/zinc/59/50/87/571595087.db2.gz JDPQVQFBWFMLMM-UHFFFAOYSA-N -2 3 549.936 5.010 40 5 KKBBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101527154 554794300 /nfs/dbraw/zinc/79/43/00/554794300.db2.gz LQHSYCSRJXGYFC-VWLOTQADSA-N -3 3 566.401 5.775 40 5 KKBBHL CCCC[N-]C(=S)C(=O)Nc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(NC(=O)C(=S)[N-]CCCC)cc2Cl)c(Cl)c1 ZINC000150360425 571463709 /nfs/dbraw/zinc/46/37/09/571463709.db2.gz AOTIDXAAUMPAQC-UHFFFAOYSA-N -2 3 674.676 7.393 40 5 KKBBHL CO[C@@H]1C=CO[C@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000584577135 1070977714 /nfs/dbraw/zinc/97/77/14/1070977714.db2.gz NZCRJKRKKOLAOJ-BYUGHMOYSA-N -2 3 785.891 6.158 40 5 KKBBHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299888549 572141571 /nfs/dbraw/zinc/14/15/71/572141571.db2.gz NZCRJKRKKOLAOJ-AQWJDSNISA-N -2 3 785.891 6.158 40 5 KKBBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101527151 554794292 /nfs/dbraw/zinc/79/42/92/554794292.db2.gz LQHSYCSRJXGYFC-RUZDIDTESA-N -3 3 566.401 5.775 40 5 KKBBHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299872527 572140707 /nfs/dbraw/zinc/14/07/07/572140707.db2.gz NZCRJKRKKOLAOJ-DARLAWSKSA-N -2 3 785.891 6.158 40 5 in-man KKBBHL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1[O-] ZINC000108423371 1069720802 /nfs/dbraw/zinc/72/08/02/1069720802.db2.gz OYCPMZPNSFIPKW-UHFFFAOYSA-N -3 3 541.564 5.279 40 5 KKBBHL CCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])n[n-]1 ZINC000408631786 572287969 /nfs/dbraw/zinc/28/79/69/572287969.db2.gz LLAMTGDGLHTXDS-BWAHOGKJSA-N -2 3 537.601 6.618 40 5 KKBBHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000504276151 1071190005 /nfs/dbraw/zinc/19/00/05/1071190005.db2.gz NZCRJKRKKOLAOJ-BGBXIMPPSA-N -2 3 785.891 6.158 40 5 KKBBHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)[N-]c3c(C)cccc3C)ccc21 ZINC000102415349 1069702620 /nfs/dbraw/zinc/70/26/20/1069702620.db2.gz MVABIHGIFPPDFQ-UHFFFAOYSA-N -2 3 562.669 5.781 40 5 KKBBHL CO[C@@H]1C=CO[C@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC001529012647 1072923553 /nfs/dbraw/zinc/92/35/53/1072923553.db2.gz NZCRJKRKKOLAOJ-FIYVJVQDSA-N -2 3 785.891 6.158 40 5 KKBBHL CCCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[n-]1 ZINC000408633306 572289951 /nfs/dbraw/zinc/28/99/51/572289951.db2.gz XQWXMGRNRDTZAY-WQRHYEAKSA-N -2 3 519.377 5.225 40 5 KKBBHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000504276154 1071190054 /nfs/dbraw/zinc/19/00/54/1071190054.db2.gz NZCRJKRKKOLAOJ-WEVYNNRPSA-N -2 3 785.891 6.158 40 5 KKBBHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 ZINC000409053851 1071937193 /nfs/dbraw/zinc/93/71/93/1071937193.db2.gz DBLCVGHQVILNQM-UHFFFAOYSA-N -2 3 687.232 5.037 40 5 KKBBHL O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102712929 555017308 /nfs/dbraw/zinc/01/73/08/555017308.db2.gz ZPYUWLTTYHWHBP-DSITVLBTSA-N -2 3 541.541 5.073 40 5 KKBBHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000504276152 1071190042 /nfs/dbraw/zinc/19/00/42/1071190042.db2.gz NZCRJKRKKOLAOJ-KKUGOJSVSA-N -2 3 785.891 6.158 40 5 KKBBHL CCCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[O-])n[n-]1 ZINC000408633493 572290237 /nfs/dbraw/zinc/29/02/37/572290237.db2.gz ZCPCBXCOBDBMHC-XHPQRKPJSA-N -2 3 551.628 7.008 40 5 KKBBHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000504276153 1071190049 /nfs/dbraw/zinc/19/00/49/1071190049.db2.gz NZCRJKRKKOLAOJ-OQVISHICSA-N -2 3 785.891 6.158 40 5 KKBBHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-] ZINC000100048493 554194146 /nfs/dbraw/zinc/19/41/46/554194146.db2.gz YTIMERIOCXABID-UHFFFAOYSA-N -2 3 582.616 5.388 40 5 KKBBHL Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])nnc2-c2cc(Br)ccc2[O-])c(C)c1 ZINC000408544267 572215375 /nfs/dbraw/zinc/21/53/75/572215375.db2.gz CWGNZOLIVSYMSX-UHFFFAOYSA-N -2 3 570.425 5.364 40 5 KKBBHL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000409368589 1070892495 /nfs/dbraw/zinc/89/24/95/1070892495.db2.gz DADPKDRGKOHFAB-UHFFFAOYSA-N -3 3 541.564 5.688 40 5 KKBBHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000409361353 1072601233 /nfs/dbraw/zinc/60/12/33/1072601233.db2.gz GZQBKWFRZNIAEM-UHFFFAOYSA-N -2 3 593.232 5.353 40 5 KKBBHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000408702355 1071448761 /nfs/dbraw/zinc/44/87/61/1071448761.db2.gz DQFVRZGFCWBGJR-UHFFFAOYSA-N -2 3 549.936 5.177 40 5 KKBBHL Cc1[n-]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Cl)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101530058 554794564 /nfs/dbraw/zinc/79/45/64/554794564.db2.gz FNLFHYJLGQRFBY-VWLOTQADSA-N -3 3 566.401 5.775 40 5 KKBBHL O=c1oc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc12 ZINC000102415359 1069702490 /nfs/dbraw/zinc/70/24/90/1069702490.db2.gz GPHWVSMOVUDEGG-UHFFFAOYSA-N -2 3 575.451 5.855 40 5 KKBBHL O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102712920 555017345 /nfs/dbraw/zinc/01/73/45/555017345.db2.gz ZPYUWLTTYHWHBP-SDHOMARFSA-N -2 3 541.541 5.073 40 5 KKBBHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000248134374 572254841 /nfs/dbraw/zinc/25/48/41/572254841.db2.gz YJYOGLFWUVHCQS-UQWUFBTJSA-N -3 3 525.565 5.079 40 5 KKBBHL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000409368779 1072662583 /nfs/dbraw/zinc/66/25/83/1072662583.db2.gz MCECAABQAQXUEY-UHFFFAOYSA-N -3 3 527.537 5.297 40 5 KKBBHL Cc1[n-]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Cl)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101530053 554794518 /nfs/dbraw/zinc/79/45/18/554794518.db2.gz FNLFHYJLGQRFBY-RUZDIDTESA-N -3 3 566.401 5.775 40 5 KKBBHL O=S(=O)([O-])c1cc2sc3cc(S(=O)(=O)[O-])cc(sc4cc(S(=O)(=O)[O-])cc(sc5cc(S(=O)(=O)[O-])cc(sc(c1)c2[O-])c5[O-])c4O)c3[O-] ZINC000169333742 562859360 /nfs/dbraw/zinc/85/93/60/562859360.db2.gz RUNCKYHXTXCYJH-UHFFFAOYSA-N -7 3 816.912 5.166 40 5 KKBBHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6cc(C)ccn6c5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169675595 571554629 /nfs/dbraw/zinc/55/46/29/571554629.db2.gz NZCRJKRKKOLAOJ-KOPWYESNSA-N -2 3 785.891 6.158 40 5 in-vitro KKBBHL