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-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008818011 556218364 /nfs/dbraw/zinc/21/83/64/556218364.db2.gz NKBJYAGIAMKBNQ-FQEVSTJZSA-N -2 3 444.399 4.076 50 30 IIEAHL O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009359990 569525756 /nfs/dbraw/zinc/52/57/56/569525756.db2.gz DXGSOSQRAGPJBF-HXUWFJFHSA-N -2 3 444.399 4.076 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2F)cc1 ZINC000102528399 557354117 /nfs/dbraw/zinc/35/41/17/557354117.db2.gz LXUMMRIRONIKOX-JBCNATCCSA-N -2 3 431.419 4.459 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102532004 557343477 /nfs/dbraw/zinc/34/34/77/557343477.db2.gz ZDNYKBOHQQABJY-JBCNATCCSA-N -2 3 431.419 4.459 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000012420356 523565484 /nfs/dbraw/zinc/56/54/84/523565484.db2.gz HDTSYCGTHQFZRF-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000012420356 523565491 /nfs/dbraw/zinc/56/54/91/523565491.db2.gz HDTSYCGTHQFZRF-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL Cc1ccc(C([O-])=C(C#N)c2ccccn2)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000032682214 556426837 /nfs/dbraw/zinc/42/68/37/556426837.db2.gz OYMONAJXDMYXHB-SFHVURJKSA-N -2 3 425.897 4.334 50 30 IIEAHL CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c([O-])c(OC)c2)c1 ZINC000001237256 569180608 /nfs/dbraw/zinc/18/06/08/569180608.db2.gz XBJQSLMAUAUCGA-KEBDBYFISA-N -2 3 449.330 4.365 50 30 IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329095 569522856 /nfs/dbraw/zinc/52/28/56/569522856.db2.gz WWKVAMQAFSQUPA-QFIPXVFZSA-N -2 3 443.455 4.485 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329095 569522857 /nfs/dbraw/zinc/52/28/57/569522857.db2.gz WWKVAMQAFSQUPA-QFIPXVFZSA-N -2 3 443.455 4.485 50 30 IIEAHL Cc1cc(C)nc(N=C2[N-]C(=O)C[C@H](C(=O)[O-])N2c2ccc(Oc3ccccc3)cc2)n1 ZINC000001264659 132241201 /nfs/dbraw/zinc/24/12/01/132241201.db2.gz XSCDQWKZTVTHPP-LJQANCHMSA-N -2 3 431.452 4.193 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000009846905 556313526 /nfs/dbraw/zinc/31/35/26/556313526.db2.gz SECXLDHUOXWQHN-IBGZPJMESA-N -2 3 446.463 4.392 50 30 IIEAHL COc1cc(-c2n[n-]c(=S)n2N=Cc2c([O-])ccc3ccccc32)cc(OC)c1OC ZINC000017016940 556653059 /nfs/dbraw/zinc/65/30/59/556653059.db2.gz GTONBXJDOLKZJE-FSJBWODESA-N -2 3 436.493 4.374 50 30 IIEAHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccccc2C#N)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000006177554 556079521 /nfs/dbraw/zinc/07/95/21/556079521.db2.gz SPTVPEXNNZCZJB-UHFFFAOYSA-N -2 3 438.491 4.216 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081040 569333855 /nfs/dbraw/zinc/33/38/55/569333855.db2.gz ZNTSIOGJFVVGTL-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081040 569333856 /nfs/dbraw/zinc/33/38/56/569333856.db2.gz ZNTSIOGJFVVGTL-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000012347234 520257551 /nfs/dbraw/zinc/25/75/51/520257551.db2.gz OVLHGLNVEDEYLY-IBGZPJMESA-N -2 3 429.476 4.064 50 30 IIEAHL CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000008768921 520630909 /nfs/dbraw/zinc/63/09/09/520630909.db2.gz ZCMPADUIZBYYTE-VCFFLEAFSA-N -2 3 432.885 4.376 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009087572 556245518 /nfs/dbraw/zinc/24/55/18/556245518.db2.gz IPEKPYCGZGSYKI-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009087572 556245519 /nfs/dbraw/zinc/24/55/19/556245519.db2.gz IPEKPYCGZGSYKI-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019644459 556839127 /nfs/dbraw/zinc/83/91/27/556839127.db2.gz SECXLDHUOXWQHN-LJQANCHMSA-N -2 3 446.463 4.392 50 30 IIEAHL CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000001475982 555701473 /nfs/dbraw/zinc/70/14/73/555701473.db2.gz QVODIYLANFINKN-LPYMAVHISA-N -2 3 427.530 4.059 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1 ZINC000102531994 557343455 /nfs/dbraw/zinc/34/34/55/557343455.db2.gz ZDNYKBOHQQABJY-MRJHHRETSA-N -2 3 431.419 4.459 50 30 IIEAHL [O-]c1ccc(Br)cc1/C=N/CC/N=C/c1cc(Br)ccc1[O-] ZINC000015772474 563017951 /nfs/dbraw/zinc/01/79/51/563017951.db2.gz DBVLIZGESZLWBW-LQGKIZFRSA-N -2 3 426.108 4.161 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361057 569525760 /nfs/dbraw/zinc/52/57/60/569525760.db2.gz UXDHNBUDOVXZFF-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361057 569525761 /nfs/dbraw/zinc/52/57/61/569525761.db2.gz UXDHNBUDOVXZFF-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL CCCc1cc(=O)nc(N=C(NC([O-])=C(CC)c2ccccc2)Nc2ccc(F)cc2)[n-]1 ZINC000013749114 556298439 /nfs/dbraw/zinc/29/84/39/556298439.db2.gz ZXKMQTJBKZKECL-FQEVSTJZSA-N -2 3 435.503 4.462 50 30 IIEAHL Cc1ccc(C([O-])=C(C#N)c2ccccn2)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000032682215 556426758 /nfs/dbraw/zinc/42/67/58/556426758.db2.gz OYMONAJXDMYXHB-GOSISDBHSA-N -2 3 425.897 4.334 50 30 IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081036 569333818 /nfs/dbraw/zinc/33/38/18/569333818.db2.gz ZNTSIOGJFVVGTL-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081036 569333819 /nfs/dbraw/zinc/33/38/19/569333819.db2.gz ZNTSIOGJFVVGTL-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905082 556231522 /nfs/dbraw/zinc/23/15/22/556231522.db2.gz OURLWVORESITJL-HXUWFJFHSA-N -2 3 444.399 4.076 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102587213 557356056 /nfs/dbraw/zinc/35/60/56/557356056.db2.gz RBVVBEHSXZVPJU-MRJHHRETSA-N -2 3 431.419 4.459 50 30 IIEAHL CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1[O-] ZINC000009296009 562969009 /nfs/dbraw/zinc/96/90/09/562969009.db2.gz NWWCIQHTBBPQIX-OZQNAZOOSA-N -2 3 432.885 4.376 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329097 569522883 /nfs/dbraw/zinc/52/28/83/569522883.db2.gz WWKVAMQAFSQUPA-JOCHJYFZSA-N -2 3 443.455 4.485 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329097 569522884 /nfs/dbraw/zinc/52/28/84/569522884.db2.gz WWKVAMQAFSQUPA-JOCHJYFZSA-N -2 3 443.455 4.485 50 30 IIEAHL CNc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000008014721 556148768 /nfs/dbraw/zinc/14/87/68/556148768.db2.gz KISCZFGJYHNLDU-UHFFFAOYSA-N -2 3 439.196 4.353 50 30 IIEAHL O=P([O-])([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100043295 557238906 /nfs/dbraw/zinc/23/89/06/557238906.db2.gz DEXIXSRZQUFPIK-UHFFFAOYSA-N -2 3 428.081 4.293 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101618 569334021 /nfs/dbraw/zinc/33/40/21/569334021.db2.gz JCMDISMQNIEEEI-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101618 569334023 /nfs/dbraw/zinc/33/40/23/569334023.db2.gz JCMDISMQNIEEEI-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102545456 557348757 /nfs/dbraw/zinc/34/87/57/557348757.db2.gz DWALJTUBOCKETF-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102545456 557348759 /nfs/dbraw/zinc/34/87/59/557348759.db2.gz DWALJTUBOCKETF-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000102868347 557404753 /nfs/dbraw/zinc/40/47/53/557404753.db2.gz RCHFLNAMNMZWAC-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000102868347 557404756 /nfs/dbraw/zinc/40/47/56/557404756.db2.gz RCHFLNAMNMZWAC-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000104106666 557450377 /nfs/dbraw/zinc/45/03/77/557450377.db2.gz MRWYOYBBMJBIBA-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000104106666 557450379 /nfs/dbraw/zinc/45/03/79/557450379.db2.gz MRWYOYBBMJBIBA-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COC(=O)C[C@H](c1ccc(C#N)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114339 569382894 /nfs/dbraw/zinc/38/28/94/569382894.db2.gz NZJZYZUUGZACRK-GOSISDBHSA-N -2 3 441.439 4.438 50 30 biogenic IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000013598314 523565759 /nfs/dbraw/zinc/56/57/59/523565759.db2.gz IPEKPYCGZGSYKI-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000013598314 523565769 /nfs/dbraw/zinc/56/57/69/523565769.db2.gz IPEKPYCGZGSYKI-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101614 569333941 /nfs/dbraw/zinc/33/39/41/569333941.db2.gz JCMDISMQNIEEEI-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101614 569333942 /nfs/dbraw/zinc/33/39/42/569333942.db2.gz JCMDISMQNIEEEI-NRFANRHFSA-N -2 3 429.428 4.176 50 30 IIEAHL [O-]c1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cc(-c2ccccc2)[nH]n1 ZINC000009308782 569521538 /nfs/dbraw/zinc/52/15/38/569521538.db2.gz OKCHUFKCEKATOC-KEBDBYFISA-N -2 3 441.314 4.348 50 30 IIEAHL O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009374574 569527132 /nfs/dbraw/zinc/52/71/32/569527132.db2.gz DXGSOSQRAGPJBF-FQEVSTJZSA-N -2 3 444.399 4.076 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2F)cc1 ZINC000102528392 557354051 /nfs/dbraw/zinc/35/40/51/557354051.db2.gz LXUMMRIRONIKOX-MRJHHRETSA-N -2 3 431.419 4.459 50 30 IIEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000008846442 569479058 /nfs/dbraw/zinc/47/90/58/569479058.db2.gz QZBDWWITWCVKAP-JOCHJYFZSA-N -2 3 447.418 4.072 50 30 IIEAHL O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000100396031 557259969 /nfs/dbraw/zinc/25/99/69/557259969.db2.gz SZHCCKNHMCFOTI-VXLYETTFSA-N -2 3 438.328 4.163 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102545444 557348697 /nfs/dbraw/zinc/34/86/97/557348697.db2.gz DWALJTUBOCKETF-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102545444 557348699 /nfs/dbraw/zinc/34/86/99/557348699.db2.gz DWALJTUBOCKETF-JBCNATCCSA-N -2 3 429.428 4.020 50 30 IIEAHL Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102587218 557356110 /nfs/dbraw/zinc/35/61/10/557356110.db2.gz RBVVBEHSXZVPJU-JBCNATCCSA-N -2 3 431.419 4.459 50 30 IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361059 569525775 /nfs/dbraw/zinc/52/57/75/569525775.db2.gz UXDHNBUDOVXZFF-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361059 569525776 /nfs/dbraw/zinc/52/57/76/569525776.db2.gz UXDHNBUDOVXZFF-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000102868345 557404596 /nfs/dbraw/zinc/40/45/96/557404596.db2.gz RCHFLNAMNMZWAC-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000102868345 557404598 /nfs/dbraw/zinc/40/45/98/557404598.db2.gz RCHFLNAMNMZWAC-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114338 569382826 /nfs/dbraw/zinc/38/28/26/569382826.db2.gz NZJZYZUUGZACRK-SFHVURJKSA-N -2 3 441.439 4.438 50 30 biogenic IIEAHL COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869062 557404730 /nfs/dbraw/zinc/40/47/30/557404730.db2.gz TVCREGOBBRDEHG-MOBKVPTQSA-N -2 3 443.455 4.328 50 30 IIEAHL COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869062 557404733 /nfs/dbraw/zinc/40/47/33/557404733.db2.gz TVCREGOBBRDEHG-MOBKVPTQSA-N -2 3 443.455 4.328 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000104106660 557450394 /nfs/dbraw/zinc/45/03/94/557450394.db2.gz MRWYOYBBMJBIBA-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000104106660 557450395 /nfs/dbraw/zinc/45/03/95/557450395.db2.gz MRWYOYBBMJBIBA-MRJHHRETSA-N -2 3 429.428 4.020 50 30 IIEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000009009179 556240554 /nfs/dbraw/zinc/24/05/54/556240554.db2.gz HDTSYCGTHQFZRF-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000009009179 556240555 /nfs/dbraw/zinc/24/05/55/556240555.db2.gz HDTSYCGTHQFZRF-OAQYLSRUSA-N -2 3 429.428 4.176 50 30 IIEAHL CCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000009305591 556276588 /nfs/dbraw/zinc/27/65/88/556276588.db2.gz AIDMRBLFVDXFAK-JSDDMWTDSA-N -2 3 447.310 4.477 50 30 IIEAHL CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100319088 557399573 /nfs/dbraw/zinc/39/95/73/557399573.db2.gz IVVCBBDXJFKSIW-OZQNAZOOSA-N -2 3 432.885 4.376 50 30 IIEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000008846443 569479038 /nfs/dbraw/zinc/47/90/38/569479038.db2.gz QZBDWWITWCVKAP-QFIPXVFZSA-N -2 3 447.418 4.072 50 30 IIEAHL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000013584462 526390502 /nfs/dbraw/zinc/39/05/02/526390502.db2.gz NKBJYAGIAMKBNQ-HXUWFJFHSA-N -2 3 444.399 4.076 50 30 IIEAHL O=C([O-])c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905078 556231614 /nfs/dbraw/zinc/23/16/14/556231614.db2.gz OURLWVORESITJL-FQEVSTJZSA-N -2 3 444.399 4.076 50 30 IIEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000008846440 569479096 /nfs/dbraw/zinc/47/90/96/569479096.db2.gz LKFCGTVCDRNOHS-JOCHJYFZSA-N -2 3 447.418 4.072 50 30 IIEAHL COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869064 557404675 /nfs/dbraw/zinc/40/46/75/557404675.db2.gz TVCREGOBBRDEHG-HOGKFDNTSA-N -2 3 443.455 4.328 50 30 IIEAHL COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869064 557404682 /nfs/dbraw/zinc/40/46/82/557404682.db2.gz TVCREGOBBRDEHG-HOGKFDNTSA-N -2 3 443.455 4.328 50 30 IIEAHL Cc1cc(C)nc(N=C2[N-]C(=O)C[C@@H](C(=O)[O-])N2c2ccc(Oc3ccccc3)cc2)n1 ZINC000001264657 132241247 /nfs/dbraw/zinc/24/12/47/132241247.db2.gz XSCDQWKZTVTHPP-IBGZPJMESA-N -2 3 431.452 4.193 50 30 IIEAHL N#CC(=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682227 556426717 /nfs/dbraw/zinc/42/67/17/556426717.db2.gz YWZOVAFQUUWUJT-INIZCTEOSA-N -2 3 429.860 4.165 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1C(=O)[O-] ZINC000018195335 557247556 /nfs/dbraw/zinc/24/75/56/557247556.db2.gz WHGPFKUGJVKZKI-IBGZPJMESA-N -2 3 429.476 4.064 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1C(=O)[O-] ZINC000018195334 557247646 /nfs/dbraw/zinc/24/76/46/557247646.db2.gz WHGPFKUGJVKZKI-LJQANCHMSA-N -2 3 429.476 4.064 50 30 IIEAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C#N)cc2C)c1C ZINC000032913168 556587403 /nfs/dbraw/zinc/58/74/03/556587403.db2.gz YBDJNZCDLWAUDA-UHFFFAOYSA-N -2 3 437.477 4.170 50 30 IIEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000012347225 520258472 /nfs/dbraw/zinc/25/84/72/520258472.db2.gz OVLHGLNVEDEYLY-LJQANCHMSA-N -2 3 429.476 4.064 50 30 IIEAHL N#CC(=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682229 556426782 /nfs/dbraw/zinc/42/67/82/556426782.db2.gz YWZOVAFQUUWUJT-MRXNPFEDSA-N -2 3 429.860 4.165 50 30 IIEAHL CN1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260875 557396778 /nfs/dbraw/zinc/39/67/78/557396778.db2.gz ULFBURHZLUTLJK-LBVWADOBSA-N -2 3 433.283 4.087 50 30 IIEAHL CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c([O-])c(OC)c2)cc1 ZINC000001479036 568824118 /nfs/dbraw/zinc/82/41/18/568824118.db2.gz HQKTUDOVOIFOQA-KEBDBYFISA-N -2 3 449.330 4.365 50 30 IIEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000008846441 569479114 /nfs/dbraw/zinc/47/91/14/569479114.db2.gz LKFCGTVCDRNOHS-QFIPXVFZSA-N -2 3 447.418 4.072 50 30 IIEAHL