smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000002314565 132252047 /nfs/dbraw/zinc/25/20/47/132252047.db2.gz BRHHVNPNZXGTKX-CPNJWEJPSA-N 0 2 446.463 2.911 50 10 IFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1 ZINC000006645244 132278282 /nfs/dbraw/zinc/27/82/82/132278282.db2.gz PPVDEJOQHDPPCW-WQLSENKSSA-N 0 2 438.177 2.559 50 10 IFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000006997591 132280224 /nfs/dbraw/zinc/28/02/24/132280224.db2.gz APLCMUPKPPLGMV-PTNGSMBKSA-N 0 2 446.257 2.545 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000009183571 132307462 /nfs/dbraw/zinc/30/74/62/132307462.db2.gz CWMHJSZOUOWPSS-VBKFSLOCSA-N 0 2 426.425 2.778 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000009335085 132313831 /nfs/dbraw/zinc/31/38/31/132313831.db2.gz MEJTZRSTFHVSQT-ZAQQZEBGSA-N 0 2 435.484 2.679 50 10 IFCALN CCn1c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2n(CC)c1=O ZINC000013566772 132350385 /nfs/dbraw/zinc/35/03/85/132350385.db2.gz KUZGQXWUIJXLCW-GHRIWEEISA-N 0 2 433.468 2.730 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)cc1 ZINC000012276909 521037385 /nfs/dbraw/zinc/03/73/85/521037385.db2.gz ZOFBXDYVKLJDNS-YBEGLDIGSA-N 0 2 426.425 2.778 50 10 IFCALN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000022033608 521962999 /nfs/dbraw/zinc/96/29/99/521962999.db2.gz LBXQHDOQIYRRTC-WUXMJOGZSA-N 0 2 433.829 2.794 50 10 IFCALN COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)OCO2 ZINC000001131792 522996239 /nfs/dbraw/zinc/99/62/39/522996239.db2.gz FLSUJOLZNPQSKR-WLRTZDKTSA-N 0 2 445.225 2.853 50 10 IFCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000016212633 556590949 /nfs/dbraw/zinc/59/09/49/556590949.db2.gz SOFYPXNKZXZNTQ-QGOAFFKASA-N 0 2 426.860 2.755 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000100641697 556639121 /nfs/dbraw/zinc/63/91/21/556639121.db2.gz IJALCABBFBHNFQ-UIMCMNAESA-N 0 2 432.436 2.633 50 10 IFCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(I)o1 ZINC000001211278 132239828 /nfs/dbraw/zinc/23/98/28/132239828.db2.gz VWXDJZOLXZGEHR-YRNVUSSQSA-N 0 2 426.141 2.690 50 10 IFCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000002305891 132251664 /nfs/dbraw/zinc/25/16/64/132251664.db2.gz ZVVBXGFHIDNLGW-RVDMUPIBSA-N 0 2 446.257 2.545 50 10 IFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000002613104 132255274 /nfs/dbraw/zinc/25/52/74/132255274.db2.gz XPSAAFLSRFGEAS-RVDMUPIBSA-N 0 2 445.859 2.622 50 10 IFCALN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Br)c3)C1=O)OCO2 ZINC000014010850 536888969 /nfs/dbraw/zinc/88/89/69/536888969.db2.gz FLSUJOLZNPQSKR-ACAGNQJTSA-N 0 2 445.225 2.853 50 10 IFCALN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O ZINC000013941994 556338868 /nfs/dbraw/zinc/33/88/68/556338868.db2.gz ALVVVZQYAXGDSD-QPEQYQDCSA-N 0 2 434.202 2.533 50 10 IFCALN CCN(CC)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762363 557297193 /nfs/dbraw/zinc/29/71/93/557297193.db2.gz YEBBWPOIYOVQSU-LJQANCHMSA-N 0 2 433.512 2.575 50 10 IFCALN CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762363 557297195 /nfs/dbraw/zinc/29/71/95/557297195.db2.gz YEBBWPOIYOVQSU-LJQANCHMSA-N 0 2 433.512 2.575 50 10 IFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)ccc1O ZINC000015769131 557463722 /nfs/dbraw/zinc/46/37/22/557463722.db2.gz UZVWFYFKOBMNOU-IZZDOVSWSA-N 0 2 432.816 2.738 50 10 IFCALN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000247978388 568918797 /nfs/dbraw/zinc/91/87/97/568918797.db2.gz WBWVRQXTMKZDIX-ODCFSMADSA-N 0 2 435.263 2.992 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccc(O)cc34)C2=O)cc1 ZINC000002266112 569216240 /nfs/dbraw/zinc/21/62/40/569216240.db2.gz KPCNOAITMYWQLD-CPNJWEJPSA-N 0 2 434.452 2.571 50 10 IFCALN COc1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020439676 569365681 /nfs/dbraw/zinc/36/56/81/569365681.db2.gz DBDXXVMKHMWYDX-UHFFFAOYSA-N 0 2 440.496 2.718 50 10 IFCALN COc1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020439676 569365683 /nfs/dbraw/zinc/36/56/83/569365683.db2.gz DBDXXVMKHMWYDX-UHFFFAOYSA-N 0 2 440.496 2.718 50 10 IFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc(Br)c1O ZINC000001066717 521963110 /nfs/dbraw/zinc/96/31/10/521963110.db2.gz OVSQLJJBIKHKMQ-YRNVUSSQSA-N 0 2 447.241 2.838 50 10 IFCALN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000001140035 526891502 /nfs/dbraw/zinc/89/15/02/526891502.db2.gz HHDZNJFBEXSFND-NTUHNPAUSA-N 0 2 434.235 2.524 50 10 IFCALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc2nsnc21 ZINC000019079832 527253348 /nfs/dbraw/zinc/25/33/48/527253348.db2.gz FZCITLPZUBRELQ-UHFFFAOYSA-N 0 2 438.556 2.667 50 10 IFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000000666813 555528951 /nfs/dbraw/zinc/52/89/51/555528951.db2.gz ZSFBNUSBGFKZDG-AUWJEWJLSA-N 0 2 449.232 2.984 50 10 IFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)cc1 ZINC000004456495 555995330 /nfs/dbraw/zinc/99/53/30/555995330.db2.gz YDEQUKFXBKEIQF-MLPAPPSSSA-N 0 2 445.225 2.853 50 10 IFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000018271893 556688805 /nfs/dbraw/zinc/68/88/05/556688805.db2.gz FSWYWBTYCIONRZ-CCAPLTMGSA-N 0 2 432.392 2.804 50 10 IFCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000101077959 557226640 /nfs/dbraw/zinc/22/66/40/557226640.db2.gz WETZHALPKONRSR-MHWRWJLKSA-N 0 2 435.303 2.815 50 10 IFCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000001169931 568684093 /nfs/dbraw/zinc/68/40/93/568684093.db2.gz ZATZMBSIBMWDMF-GXDHUFHOSA-N 0 2 446.257 2.545 50 10 IFCALN CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020170902 569354265 /nfs/dbraw/zinc/35/42/65/569354265.db2.gz ONIVYPGCCOLXTC-UHFFFAOYSA-N 0 2 448.523 2.714 50 10 IFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000001172865 132238298 /nfs/dbraw/zinc/23/82/98/132238298.db2.gz APLCMUPKPPLGMV-RVDMUPIBSA-N 0 2 446.257 2.545 50 10 IFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C2=O)c1 ZINC000002227972 132249399 /nfs/dbraw/zinc/24/93/99/132249399.db2.gz RZWNSWDFAWVZAL-YBFXNURJSA-N 0 2 447.447 2.879 50 10 IFCALN CCOc1ccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)cc1 ZINC000008872532 132296908 /nfs/dbraw/zinc/29/69/08/132296908.db2.gz ATJHOEXCCSPXCB-ZJYZBMPFSA-N 0 2 448.504 2.798 50 10 IFCALN Oc1c(Br)cc(Br)cc1C(N1CCOCC1)N1CCOCC1 ZINC000019324147 556575804 /nfs/dbraw/zinc/57/58/04/556575804.db2.gz WPSUHYFMDUOCKJ-UHFFFAOYSA-N 0 2 436.144 2.580 50 10 IFCALN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000017100288 556665161 /nfs/dbraw/zinc/66/51/61/556665161.db2.gz PGPPPILUGRHRBJ-CYBMUJFWSA-N 0 2 436.515 2.587 50 10 IFCALN C[C@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000017100290 556665421 /nfs/dbraw/zinc/66/54/21/556665421.db2.gz PGPPPILUGRHRBJ-ZDUSSCGKSA-N 0 2 436.515 2.587 50 10 IFCALN CCOc1ccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)cc1 ZINC000018208276 557252005 /nfs/dbraw/zinc/25/20/05/557252005.db2.gz ATJHOEXCCSPXCB-DYGKOUCMSA-N 0 2 448.504 2.798 50 10 IFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)cc(OC)c3O)C2=O)cc1 ZINC000015722735 557463401 /nfs/dbraw/zinc/46/34/01/557463401.db2.gz NCCJNUIEXMGFFS-ZSOIEALJSA-N 0 2 447.241 2.838 50 10 IFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000001178692 132238419 /nfs/dbraw/zinc/23/84/19/132238419.db2.gz AGOHGACWFDBJQN-POHAHGRESA-N 0 2 435.205 2.969 50 10 IFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3C)C2=O)c(OC)c1 ZINC000009427077 132316787 /nfs/dbraw/zinc/31/67/87/132316787.db2.gz UKLXZEBJXWSPRW-OQLLNIDSSA-N 0 2 426.425 2.696 50 10 IFCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000001209419 555681635 /nfs/dbraw/zinc/68/16/35/555681635.db2.gz OGLNSTUNDITOAD-LFYBBSHMSA-N 0 2 432.186 2.547 50 10 IFCALN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169691712 569000576 /nfs/dbraw/zinc/00/05/76/569000576.db2.gz WBWVRQXTMKZDIX-RTEYEHBSSA-N 0 2 435.263 2.992 50 10 IFCALN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000001180197 132238645 /nfs/dbraw/zinc/23/86/45/132238645.db2.gz NMYZVTPYHKBPJB-LICLKQGHSA-N 0 2 438.436 2.530 50 10 IFCALN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002994574 132260227 /nfs/dbraw/zinc/26/02/27/132260227.db2.gz ILLIRCZEOLUGHM-LDADJPATSA-N 0 2 441.871 2.852 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C2=O)cc1 ZINC000009262427 132311585 /nfs/dbraw/zinc/31/15/85/132311585.db2.gz NQZVDBLCAOLRGZ-QNGOZBTKSA-N 0 2 435.480 2.897 50 10 IFCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1O ZINC000013894193 132355444 /nfs/dbraw/zinc/35/54/44/132355444.db2.gz YRICNHJAXASDSJ-NTUHNPAUSA-N 0 2 435.205 2.969 50 10 IFCALN COCC[NH+](CCOC)Cc1c([O-])ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc21 ZINC000020650650 523717335 /nfs/dbraw/zinc/71/73/35/523717335.db2.gz UIZDXCJJUYLLAS-UHFFFAOYSA-N 0 2 429.469 2.975 50 10 IFCALN CC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)[nH]c2ccccc21 ZINC000017209465 557039149 /nfs/dbraw/zinc/03/91/49/557039149.db2.gz RMBQJEOMKDSTSX-LDADJPATSA-N 0 2 434.427 2.856 50 10 IFCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OC(C)=O ZINC000033333425 557118256 /nfs/dbraw/zinc/11/82/56/557118256.db2.gz BWGCISNZZRBMKZ-RIYZIHGNSA-N 0 2 431.242 2.844 50 10 IFCALN CCN(CC)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762359 557297092 /nfs/dbraw/zinc/29/70/92/557297092.db2.gz YEBBWPOIYOVQSU-IBGZPJMESA-N 0 2 433.512 2.575 50 10 IFCALN CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762359 557297094 /nfs/dbraw/zinc/29/70/94/557297094.db2.gz YEBBWPOIYOVQSU-IBGZPJMESA-N 0 2 433.512 2.575 50 10 IFCALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764010 557298028 /nfs/dbraw/zinc/29/80/28/557298028.db2.gz OFBOLUCFLDMDPB-IBGZPJMESA-N 0 2 439.516 2.511 50 10 IFCALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764010 557298031 /nfs/dbraw/zinc/29/80/31/557298031.db2.gz OFBOLUCFLDMDPB-IBGZPJMESA-N 0 2 439.516 2.511 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000001160601 132237893 /nfs/dbraw/zinc/23/78/93/132237893.db2.gz XKVBABVOWWJZKX-HMMYKYKNSA-N 0 2 436.468 2.501 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000009311419 132313334 /nfs/dbraw/zinc/31/33/34/132313334.db2.gz IJALCABBFBHNFQ-UZNZLNSGSA-N 0 2 432.436 2.633 50 10 IFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)c1 ZINC000001067047 526139989 /nfs/dbraw/zinc/13/99/89/526139989.db2.gz FRSGKDTZKJBJAZ-AWNIVKPZSA-N 0 2 447.241 2.838 50 10 IFCALN CCc1ccc(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000013800768 536183949 /nfs/dbraw/zinc/18/39/49/536183949.db2.gz FGAVPIDHGNRKTC-RGEXLXHISA-N 0 2 445.479 2.626 50 10 IFCALN COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000033333428 557118314 /nfs/dbraw/zinc/11/83/14/557118314.db2.gz ZSFBNUSBGFKZDG-VGOFMYFVSA-N 0 2 449.232 2.984 50 10 IFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000013381977 557309555 /nfs/dbraw/zinc/30/95/55/557309555.db2.gz GNJGNYQJOZKEOX-QPEQYQDCSA-N 0 2 448.229 2.836 50 10 IFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000009891798 569572911 /nfs/dbraw/zinc/57/29/11/569572911.db2.gz QTYWZYNKKDRRLE-GHXNOFRVSA-N 0 2 432.186 2.729 50 10 IFCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1I ZINC000001206187 536597059 /nfs/dbraw/zinc/59/70/59/536597059.db2.gz UTCRDQXKBAVZJU-UKTHLTGXSA-N 0 2 448.216 2.966 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000015723295 556545751 /nfs/dbraw/zinc/54/57/51/556545751.db2.gz IJALCABBFBHNFQ-DYGKOUCMSA-N 0 2 432.436 2.838 50 10 IFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000018271935 556688882 /nfs/dbraw/zinc/68/88/82/556688882.db2.gz IJALCABBFBHNFQ-ZJYZBMPFSA-N 0 2 432.436 2.633 50 10 IFCALN COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c1=O ZINC000020412379 563024750 /nfs/dbraw/zinc/02/47/50/563024750.db2.gz WUEWTPLKUVRBAB-UHFFFAOYSA-N 0 2 440.496 2.718 50 10 IFCALN COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c1=O ZINC000020412379 563024751 /nfs/dbraw/zinc/02/47/51/563024751.db2.gz WUEWTPLKUVRBAB-UHFFFAOYSA-N 0 2 440.496 2.718 50 10 IFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C2=O)c1 ZINC000009358655 132225360 /nfs/dbraw/zinc/22/53/60/132225360.db2.gz OGECLJSSCYJHDS-UYRXBGFRSA-N 0 2 446.463 2.522 50 10 IFCALN 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2.821 50 10 IFCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000034875455 526642914 /nfs/dbraw/zinc/64/29/14/526642914.db2.gz BKWHZZVWSICQJD-UHFFFAOYSA-N 0 2 430.420 2.989 50 10 IFCALN Cc1cc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC4(CCCCC4)OC3=O)cc2)no1 ZINC000101268504 557268593 /nfs/dbraw/zinc/26/85/93/557268593.db2.gz ALLVAVUEUXANRT-UHFFFAOYSA-N 0 2 447.469 2.840 50 10 IFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3C)C2=O)c(OC)c1 ZINC000009260160 132311402 /nfs/dbraw/zinc/31/14/02/132311402.db2.gz UKLXZEBJXWSPRW-DHDCSXOGSA-N 0 2 426.425 2.696 50 10 IFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C2=O)c1 ZINC000009310030 132313320 /nfs/dbraw/zinc/31/33/20/132313320.db2.gz RZWNSWDFAWVZAL-ODLFYWEKSA-N 0 2 447.447 2.879 50 10 IFCALN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001201090 535689479 /nfs/dbraw/zinc/68/94/79/535689479.db2.gz KZLJADSNTOMPBM-BOPFTXTBSA-N 0 2 438.436 2.612 50 10 IFCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Br)c3)C2=O)cc1 ZINC000001173385 536729239 /nfs/dbraw/zinc/72/92/39/536729239.db2.gz DPPCFMKCQQXMRN-XNTDXEJSSA-N 0 2 429.226 2.902 50 10 IFCALN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015275989 556514201 /nfs/dbraw/zinc/51/42/01/556514201.db2.gz WBWVRQXTMKZDIX-DSEONOSFSA-N 0 2 435.263 2.992 50 10 IFCALN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000015723241 556545351 /nfs/dbraw/zinc/54/53/51/556545351.db2.gz GJUNXBNCXNIDGL-BOPFTXTBSA-N 0 2 443.868 2.709 50 10 IFCALN CCOc1ccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)cc1 ZINC000100633235 556636858 /nfs/dbraw/zinc/63/68/58/556636858.db2.gz ATJHOEXCCSPXCB-UIMCMNAESA-N 0 2 448.504 2.798 50 10 IFCALN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020412162 557013945 /nfs/dbraw/zinc/01/39/45/557013945.db2.gz NPDRJIQNSAUWSO-UHFFFAOYSA-N 0 2 429.542 2.603 50 10 IFCALN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000247978385 568918901 /nfs/dbraw/zinc/91/89/01/568918901.db2.gz WBWVRQXTMKZDIX-CJXDPKRBSA-N 0 2 435.263 2.992 50 10 IFCALN COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccccc4)nn3)CC2)cc1 ZINC000008975858 132299481 /nfs/dbraw/zinc/29/94/81/132299481.db2.gz AZLITYIAEBFLNZ-UHFFFAOYSA-N 0 2 425.514 2.613 50 10 IFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000009088563 132302443 /nfs/dbraw/zinc/30/24/43/132302443.db2.gz GFSXAHBKNNLHDY-MHWRWJLKSA-N 0 2 443.257 2.986 50 10 IFCALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OC(C)=O ZINC000000666803 555528983 /nfs/dbraw/zinc/52/89/83/555528983.db2.gz BWGCISNZZRBMKZ-ZSOIEALJSA-N 0 2 431.242 2.844 50 10 IFCALN