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(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000008660967 527363692 /nfs/dbraw/zinc/36/36/92/527363692.db2.gz BCFZPNUVGUYCGD-MIQLPHMESA-N 0 2 490.491 2.742 50 10 JFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000002369730 554169635 /nfs/dbraw/zinc/16/96/35/554169635.db2.gz PQNDGUIJNFNJGV-XOVFHRFOSA-N 0 2 466.881 2.662 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)c1 ZINC000006470135 554543178 /nfs/dbraw/zinc/54/31/78/554543178.db2.gz GUFMWWZNUQVABZ-JXAWBTAJSA-N 0 2 456.524 2.604 50 10 JFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)cc1 ZINC000006508296 554548098 /nfs/dbraw/zinc/54/80/98/554548098.db2.gz GSFJWNJJSGRRJB-WJDWOHSUSA-N 0 2 490.310 2.944 50 10 JFCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000008440466 554591181 /nfs/dbraw/zinc/59/11/81/554591181.db2.gz ALOVPITWHAQIQK-CYVLTUHYSA-N 0 2 498.561 2.757 50 10 JFCALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000009283057 555053679 /nfs/dbraw/zinc/05/36/79/555053679.db2.gz RGKAXMNTNCKEMF-NDENLUEZSA-N 0 2 492.919 2.820 50 10 JFCALN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000009311208 555087522 /nfs/dbraw/zinc/08/75/22/555087522.db2.gz UIJNNJXANZRWKV-OQLLNIDSSA-N 0 2 473.279 2.976 50 10 JFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)c1 ZINC000009334969 555102143 /nfs/dbraw/zinc/10/21/43/555102143.db2.gz MJVKRACFHBLEIZ-SDQBBNPISA-N 0 2 477.267 2.847 50 10 JFCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009335477 555102866 /nfs/dbraw/zinc/10/28/66/555102866.db2.gz KYNNJJHRRJBPNH-UHFFFAOYSA-N 0 2 477.476 2.958 50 10 JFCALN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000015799876 556008124 /nfs/dbraw/zinc/00/81/24/556008124.db2.gz HJYHBFGYSZVDOY-OVCLIPMQSA-N 0 2 489.278 2.676 50 10 JFCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1 ZINC000101350818 569793941 /nfs/dbraw/zinc/79/39/41/569793941.db2.gz SYWASFRARTZSQZ-SFQUDFHCSA-N 0 2 483.531 2.831 50 10 JFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)cc1 ZINC000002982452 194194527 /nfs/dbraw/zinc/19/45/27/194194527.db2.gz GSFJWNJJSGRRJB-LFIBNONCSA-N 0 2 490.310 2.944 50 10 JFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 ZINC000008440464 554591176 /nfs/dbraw/zinc/59/11/76/554591176.db2.gz ZDFKFTUXESALEJ-HKWRFOASSA-N 0 2 468.535 2.748 50 10 JFCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000009057650 554876730 /nfs/dbraw/zinc/87/67/30/554876730.db2.gz VPRVLYYDHRHPLE-YBEGLDIGSA-N 0 2 454.435 2.556 50 10 JFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)cc1 ZINC000009311446 555087764 /nfs/dbraw/zinc/08/77/64/555087764.db2.gz BKADBUAZSAZZEE-GDNBJRDFSA-N 0 2 476.283 2.554 50 10 JFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O ZINC000013898235 555644917 /nfs/dbraw/zinc/64/49/17/555644917.db2.gz HXAJHFMLVBILNT-SDQBBNPISA-N 0 2 454.195 2.606 50 10 JFCALN O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(Sc4nc[nH]n4)c(O)c4ccccc34)cc2[nH]1 ZINC000001893410 194153104 /nfs/dbraw/zinc/15/31/04/194153104.db2.gz HIRCXSRPNGMCML-UHFFFAOYSA-N 0 2 454.493 2.785 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1O ZINC000001192554 521964341 /nfs/dbraw/zinc/96/43/41/521964341.db2.gz XYYDLBDZJDBWKE-KPKJPENVSA-N 0 2 478.242 2.980 50 10 JFCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1OC ZINC000020439030 523079626 /nfs/dbraw/zinc/07/96/26/523079626.db2.gz GZOBRNIEFUNYEM-UHFFFAOYSA-N 0 2 454.523 2.601 50 10 biogenic JFCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1OC ZINC000020439030 523079630 /nfs/dbraw/zinc/07/96/30/523079630.db2.gz GZOBRNIEFUNYEM-UHFFFAOYSA-N 0 2 454.523 2.601 50 10 biogenic JFCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000009259856 524412044 /nfs/dbraw/zinc/41/20/44/524412044.db2.gz UCBSLJSCYRBCMV-HYARGMPZSA-N 0 2 486.528 2.783 50 10 JFCALN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000009259825 527364554 /nfs/dbraw/zinc/36/45/54/527364554.db2.gz RGKAXMNTNCKEMF-UDWIEESQSA-N 0 2 492.919 2.820 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000000805258 553784535 /nfs/dbraw/zinc/78/45/35/553784535.db2.gz XADQPIHJIVYODB-AQTBWJFISA-N 0 2 476.942 2.949 50 10 JFCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCc1c[nH]c2ccc(O)cc12 ZINC000002448514 554215711 /nfs/dbraw/zinc/21/57/11/554215711.db2.gz TWRHFPBHUIFAHC-GZTJUZNOSA-N 0 2 469.295 2.935 50 10 JFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000006573623 554551761 /nfs/dbraw/zinc/55/17/61/554551761.db2.gz REYGLOGLJLMHRC-WJDWOHSUSA-N 0 2 490.310 2.944 50 10 JFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000009355078 555119737 /nfs/dbraw/zinc/11/97/37/555119737.db2.gz PPYQWPZISXUSET-YBEGLDIGSA-N 0 2 490.257 2.828 50 10 JFCALN O=C1C[C@H](c2cnn3cccnc23)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221623 569739125 /nfs/dbraw/zinc/73/91/25/569739125.db2.gz IBZIDKRDICLJMD-LLVKDONJSA-N 0 2 473.397 2.766 50 10 biogenic JFCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cnn3cccnc13)CC(=O)O2 ZINC000096221623 569739126 /nfs/dbraw/zinc/73/91/26/569739126.db2.gz IBZIDKRDICLJMD-LLVKDONJSA-N 0 2 473.397 2.766 50 10 biogenic JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100798752 569770439 /nfs/dbraw/zinc/77/04/39/569770439.db2.gz TXJYRYMOLHFMTL-SFQUDFHCSA-N 0 2 451.870 2.717 50 10 JFCALN CCc1nnc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC4(CCCCC4)OC3=O)cc2)s1 ZINC000101268503 569788574 /nfs/dbraw/zinc/78/85/74/569788574.db2.gz DNRYKEDRTPFHGP-UHFFFAOYSA-N 0 2 478.552 2.958 50 10 JFCALN O=C(C[C@H](c1ccc(F)c(F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218242045 569883180 /nfs/dbraw/zinc/88/31/80/569883180.db2.gz KCSNTUVVRXMTHS-MRXNPFEDSA-N 0 2 481.455 2.970 50 10 JFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1 ZINC000001203931 521037369 /nfs/dbraw/zinc/03/73/69/521037369.db2.gz WDMASQHMUMOTOT-UKTHLTGXSA-N 0 2 452.204 2.949 50 10 JFCALN CSCC[C@@H](NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O)C(=O)OC(C)(C)C ZINC000020464089 525547368 /nfs/dbraw/zinc/54/73/68/525547368.db2.gz DCHVZOHFSKBYSQ-ATGUSINASA-N 0 2 498.399 2.969 50 10 JFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002448087 554215350 /nfs/dbraw/zinc/21/53/50/554215350.db2.gz NTRODLQKQZVLMK-XYSGSMRZSA-N 0 2 466.881 2.662 50 10 JFCALN Cc1cccc(N2C(=O)NC(=O)C(=CNN3C(=O)c4ccc5c6c(ccc(c64)C3=O)CC5)C2=O)c1 ZINC000008435345 554587367 /nfs/dbraw/zinc/58/73/67/554587367.db2.gz RYALANKJPIDYKJ-UNOMPAQXSA-N 0 2 466.453 2.514 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1O ZINC000013801762 555621856 /nfs/dbraw/zinc/62/18/56/555621856.db2.gz HYIDQYJOTAAFIU-WUXMJOGZSA-N 0 2 482.205 2.811 50 10 JFCALN O=c1cc(-c2ccccc2)oc2c(CN3CCOCC3)c([O-])c(C[NH+]3CCOCC3)c(O)c12 ZINC000020113170 555651038 /nfs/dbraw/zinc/65/10/38/555651038.db2.gz OYOUYDBIXNWYLU-UHFFFAOYSA-N 0 2 452.507 2.536 50 10 biogenic JFCALN CN(CCO)c1c(O)c2c(c(NS(C)(=O)=O)c1Oc1ccccc1)C(=O)c1ccccc1C2=O ZINC000015080977 555872679 /nfs/dbraw/zinc/87/26/79/555872679.db2.gz OBDFHCDIVKGOHB-UHFFFAOYSA-N 0 2 482.514 2.760 50 10 JFCALN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000100423677 569759875 /nfs/dbraw/zinc/75/98/75/569759875.db2.gz JTGHDKBVIKPMRX-STZFKDTASA-N 0 2 465.462 2.912 50 10 JFCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000100423677 569759877 /nfs/dbraw/zinc/75/98/77/569759877.db2.gz JTGHDKBVIKPMRX-STZFKDTASA-N 0 2 465.462 2.912 50 10 JFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000101109089 569783135 /nfs/dbraw/zinc/78/31/35/569783135.db2.gz GWJAOQAKPSEVCV-UBXANZILSA-N 0 2 460.490 2.625 50 10 JFCALN CCN(CC)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456233 569798075 /nfs/dbraw/zinc/79/80/75/569798075.db2.gz SDLNIJIOBHLZLB-JOCHJYFZSA-N 0 2 475.549 2.834 50 10 JFCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)c1 ZINC000013590375 555524810 /nfs/dbraw/zinc/52/48/10/555524810.db2.gz YQVVXCLQZLWDLL-HKWRFOASSA-N 0 2 468.535 2.748 50 10 JFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 ZINC000013615029 555536068 /nfs/dbraw/zinc/53/60/68/555536068.db2.gz XHGZSHIOOZBRLM-ATVHPVEESA-N 0 2 483.531 2.831 50 10 JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100769907 569769383 /nfs/dbraw/zinc/76/93/83/569769383.db2.gz MKMRDUMDZQWTKD-NTCAYCPXSA-N 0 2 451.870 2.717 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000103068126 569832511 /nfs/dbraw/zinc/83/25/11/569832511.db2.gz JCLKBOUXFOIRQJ-QGOAFFKASA-N 0 2 476.942 2.949 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000107811238 569857486 /nfs/dbraw/zinc/85/74/86/569857486.db2.gz XADQPIHJIVYODB-QGOAFFKASA-N 0 2 476.942 2.949 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(I)c1O ZINC000001067098 194014832 /nfs/dbraw/zinc/01/48/32/194014832.db2.gz LJSHBLLBEUVZAB-NTUHNPAUSA-N 0 2 478.242 2.980 50 10 JFCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000009282957 194656604 /nfs/dbraw/zinc/65/66/04/194656604.db2.gz UCBSLJSCYRBCMV-HMAPJEAMSA-N 0 2 486.528 2.783 50 10 JFCALN COC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000001186399 523220847 /nfs/dbraw/zinc/22/08/47/523220847.db2.gz HJYHBFGYSZVDOY-NVNXTCNLSA-N 0 2 489.278 2.676 50 10 JFCALN CCC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)[nH]c2ccccc21 ZINC000002156020 554072694 /nfs/dbraw/zinc/07/26/94/554072694.db2.gz LSKYETSVYXMGTK-RGEXLXHISA-N 0 2 460.490 2.912 50 10 biogenic JFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1 ZINC000009046141 554870189 /nfs/dbraw/zinc/87/01/89/554870189.db2.gz MIODINXBXQQPIH-UNOMPAQXSA-N 0 2 495.488 2.960 50 10 biogenic JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017027538 556207441 /nfs/dbraw/zinc/20/74/41/556207441.db2.gz TXJYRYMOLHFMTL-ATVHPVEESA-N 0 2 451.870 2.717 50 10 JFCALN NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096114717 569733924 /nfs/dbraw/zinc/73/39/24/569733924.db2.gz UQVFPWIGSKKCML-OAHLLOKOSA-N 0 2 489.436 2.882 50 10 biogenic JFCALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764977 569804029 /nfs/dbraw/zinc/80/40/29/569804029.db2.gz BXHFHHJIPWCHHI-IBGZPJMESA-N 0 2 453.543 2.901 50 10 JFCALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764977 569804030 /nfs/dbraw/zinc/80/40/30/569804030.db2.gz BXHFHHJIPWCHHI-IBGZPJMESA-N 0 2 453.543 2.901 50 10 JFCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)ccc1Br ZINC000001212039 194071430 /nfs/dbraw/zinc/07/14/30/194071430.db2.gz NQAAXGMUSQMUBJ-RVDMUPIBSA-N 0 2 460.284 2.854 50 10 JFCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)cc1 ZINC000012660604 195080422 /nfs/dbraw/zinc/08/04/22/195080422.db2.gz YONGPPQOMNDUNM-MOSHPQCFSA-N 0 2 493.516 2.674 50 10 biogenic JFCALN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020392197 520223520 /nfs/dbraw/zinc/22/35/20/520223520.db2.gz XMCYNPIXXXBJJX-UHFFFAOYSA-N 0 2 482.533 2.968 50 10 JFCALN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020392197 520223527 /nfs/dbraw/zinc/22/35/27/520223527.db2.gz XMCYNPIXXXBJJX-UHFFFAOYSA-N 0 2 482.533 2.968 50 10 JFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000012466493 520896646 /nfs/dbraw/zinc/89/66/46/520896646.db2.gz HHSLJRTTWVZYDB-KTZOAPACSA-N 0 2 467.279 2.997 50 10 JFCALN COc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000002919975 521947371 /nfs/dbraw/zinc/94/73/71/521947371.db2.gz ZZQMUMWNGHMRIN-XGICHPGQSA-N 0 2 478.280 2.903 50 10 JFCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000001184669 522078805 /nfs/dbraw/zinc/07/88/05/522078805.db2.gz LEYJSMJAAZEKNK-ZSOIEALJSA-N 0 2 489.278 2.919 50 10 JFCALN CN1C(=O)C(=Cc2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)C(=O)N(C)C1=O ZINC000005940917 523676148 /nfs/dbraw/zinc/67/61/48/523676148.db2.gz NBEKZADGJUDTHV-UHFFFAOYSA-N 0 2 472.504 2.638 50 10 JFCALN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000012474916 523900520 /nfs/dbraw/zinc/90/05/20/523900520.db2.gz WODMZMKXSFCZGF-DEDYPNTBSA-N 0 2 474.517 2.687 50 10 JFCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000013551904 555492226 /nfs/dbraw/zinc/49/22/26/555492226.db2.gz RHKKBQIVEYJOMG-RQZCQDPDSA-N 0 2 461.430 2.600 50 10 JFCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000013590377 555524847 /nfs/dbraw/zinc/52/48/47/555524847.db2.gz GKOWMTSZVQWUPN-CYVLTUHYSA-N 0 2 498.561 2.757 50 10 JFCALN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000013810416 555625448 /nfs/dbraw/zinc/62/54/48/555625448.db2.gz RHKKBQIVEYJOMG-MFOYZWKCSA-N 0 2 461.430 2.600 50 10 JFCALN COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000020275071 555749683 /nfs/dbraw/zinc/74/96/83/555749683.db2.gz XDVYCRXMFJWOBK-UHFFFAOYSA-N 0 2 460.493 2.833 50 10 JFCALN CCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000019359151 556345196 /nfs/dbraw/zinc/34/51/96/556345196.db2.gz LLJZRSMNNTXUFY-UHFFFAOYSA-N 0 2 468.506 2.578 50 10 JFCALN CCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000019359151 556345201 /nfs/dbraw/zinc/34/52/01/556345201.db2.gz LLJZRSMNNTXUFY-UHFFFAOYSA-N 0 2 468.506 2.578 50 10 JFCALN NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096114716 569733846 /nfs/dbraw/zinc/73/38/46/569733846.db2.gz UQVFPWIGSKKCML-HNNXBMFYSA-N 0 2 489.436 2.882 50 10 biogenic JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100774585 569769616 /nfs/dbraw/zinc/76/96/16/569769616.db2.gz KEFOEEVQHBMHQG-CPNJWEJPSA-N 0 2 459.506 2.988 50 10 JFCALN CCN(CC)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456230 569798084 /nfs/dbraw/zinc/79/80/84/569798084.db2.gz SDLNIJIOBHLZLB-QFIPXVFZSA-N 0 2 475.549 2.834 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000038183308 569800479 /nfs/dbraw/zinc/80/04/79/569800479.db2.gz ANDZYZQBRNAYKO-RGEXLXHISA-N 0 2 456.524 2.604 50 10 JFCALN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001203505 194069241 /nfs/dbraw/zinc/06/92/41/194069241.db2.gz GBKGDBTZTPKXOO-BOPFTXTBSA-N 0 2 488.319 2.818 50 10 JFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)c1 ZINC000001212178 194071465 /nfs/dbraw/zinc/07/14/65/194071465.db2.gz XHUKILWKVODHLP-UKTHLTGXSA-N 0 2 452.204 2.949 50 10 JFCALN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020392430 521525188 /nfs/dbraw/zinc/52/51/88/521525188.db2.gz SZOYHPVMOLWELH-UHFFFAOYSA-N 0 2 482.533 2.886 50 10 JFCALN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020392430 521525196 /nfs/dbraw/zinc/52/51/96/521525196.db2.gz SZOYHPVMOLWELH-UHFFFAOYSA-N 0 2 482.533 2.886 50 10 JFCALN COC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001176650 523234609 /nfs/dbraw/zinc/23/46/09/523234609.db2.gz WBCIIHHVCCLPKH-XNTDXEJSSA-N 0 2 459.252 2.667 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000002740067 554321312 /nfs/dbraw/zinc/32/13/12/554321312.db2.gz JCLKBOUXFOIRQJ-AQTBWJFISA-N 0 2 476.942 2.949 50 10 JFCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C1=O ZINC000006973848 554562966 /nfs/dbraw/zinc/56/29/66/554562966.db2.gz HCDWRYSNRVOLKJ-UVTDQMKNSA-N 0 2 460.284 2.854 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1O ZINC000015659224 555922424 /nfs/dbraw/zinc/92/24/24/555922424.db2.gz OIIIHWPVBUHYFU-KPKJPENVSA-N 0 2 464.215 2.672 50 10 JFCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccccc3)C1=O)OCO2 ZINC000033739890 569632973 /nfs/dbraw/zinc/63/29/73/569632973.db2.gz CTNCPPCSUYJRJE-LDADJPATSA-N 0 2 465.462 2.951 50 10 biogenic JFCALN CSCC[C@@H](NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)OC(C)(C)C ZINC000020477961 525549017 /nfs/dbraw/zinc/54/90/17/525549017.db2.gz INDSEMYXMYTXGY-ATGUSINASA-N 0 2 453.948 2.860 50 10 JFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NN(c2ccc(I)cc2)C1=O ZINC000016249360 527549636 /nfs/dbraw/zinc/54/96/36/527549636.db2.gz HVBMKUXEDFUYIH-BOPFTXTBSA-N 0 2 486.269 2.952 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000006511949 554548695 /nfs/dbraw/zinc/54/86/95/554548695.db2.gz MUPSJOGBXWURCL-RGEXLXHISA-N 0 2 456.524 2.604 50 10 JFCALN CC(=O)N1CCN(c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1 ZINC000009411227 555178494 /nfs/dbraw/zinc/17/84/94/555178494.db2.gz QRMGFNYBISLMES-XSFVSMFZSA-N 0 2 467.913 2.587 50 10 JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100754583 569768992 /nfs/dbraw/zinc/76/89/92/569768992.db2.gz GYUGRBLPJBDKAW-SFQUDFHCSA-N 0 2 451.870 2.717 50 10 JFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002379444 194160364 /nfs/dbraw/zinc/16/03/64/194160364.db2.gz DCTLBZAGFTUKRX-WPNIOXTASA-N 0 2 466.881 2.662 50 10 JFCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000016480181 527048340 /nfs/dbraw/zinc/04/83/40/527048340.db2.gz YXBQPDBQVCMUBZ-PGMHBOJBSA-N 0 2 476.514 2.744 50 10 JFCALN COc1ccc(N2CCN(C(=O)CCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000002975384 554415373 /nfs/dbraw/zinc/41/53/73/554415373.db2.gz DILVMPWNNDYBRL-UHFFFAOYSA-N 0 2 468.535 2.535 50 10 JFCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1 ZINC000013590376 555524874 /nfs/dbraw/zinc/52/48/74/555524874.db2.gz SYWASFRARTZSQZ-ATVHPVEESA-N 0 2 483.531 2.831 50 10 JFCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101350748 569794013 /nfs/dbraw/zinc/79/40/13/569794013.db2.gz ALOVPITWHAQIQK-XDJHFCHBSA-N 0 2 498.561 2.757 50 10 JFCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102494165 569813670 /nfs/dbraw/zinc/81/36/70/569813670.db2.gz HHSLJRTTWVZYDB-PCJMVEANSA-N 0 2 467.279 2.997 50 10 JFCALN COc1cc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl ZINC000002959478 194181153 /nfs/dbraw/zinc/18/11/53/194181153.db2.gz PGAPWVXNKUNACJ-WMZJFQQLSA-N 0 2 477.813 2.646 50 10 JFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000002982143 194194222 /nfs/dbraw/zinc/19/42/22/194194222.db2.gz REYGLOGLJLMHRC-LFIBNONCSA-N 0 2 490.310 2.944 50 10 JFCALN NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000003767536 194360349 /nfs/dbraw/zinc/36/03/49/194360349.db2.gz OCCADCSUJKKZGF-WQRHYEAKSA-N 0 2 477.329 2.893 50 10 JFCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1C ZINC000009891815 195015382 /nfs/dbraw/zinc/01/53/82/195015382.db2.gz PNVYNOHONQXMIZ-STZFKDTASA-N 0 2 486.528 2.783 50 10 JFCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000002982665 527048605 /nfs/dbraw/zinc/04/86/05/527048605.db2.gz JIYWTHJGPHKRQI-NTEUORMPSA-N 0 2 464.247 2.684 50 10 JFCALN COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O ZINC000000680588 553753562 /nfs/dbraw/zinc/75/35/62/553753562.db2.gz HXAJHFMLVBILNT-WUXMJOGZSA-N 0 2 454.195 2.606 50 10 JFCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000002237444 554108173 /nfs/dbraw/zinc/10/81/73/554108173.db2.gz FNFBQNZSTHCMMI-XMHGGMMESA-N 0 2 450.472 2.924 50 10 JFCALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009465498 555239917 /nfs/dbraw/zinc/23/99/17/555239917.db2.gz QQQCWSLRTKHQPO-UHFFFAOYSA-N 0 2 465.509 2.664 50 10 JFCALN COc1ccc(N2CCN(C(=O)Cc3csc(NS(=O)(=O)c4ccccc4)n3)CC2)cc1 ZINC000009828681 555526906 /nfs/dbraw/zinc/52/69/06/555526906.db2.gz SSQITQQTHVGEEW-UHFFFAOYSA-N 0 2 472.592 2.844 50 10 JFCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020109631 555645536 /nfs/dbraw/zinc/64/55/36/555645536.db2.gz YMQPWDNZCQDEKS-UHFFFAOYSA-N 0 2 462.550 2.725 50 10 biogenic JFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000022107388 555874278 /nfs/dbraw/zinc/87/42/78/555874278.db2.gz VDDYDPWBSJXVCS-NTUHNPAUSA-N 0 2 494.241 2.680 50 10 JFCALN COC(=O)C[C@H](c1cnn(C)c1C)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115700 569734597 /nfs/dbraw/zinc/73/45/97/569734597.db2.gz ZPRXNRKIZZPYRH-GFCCVEGCSA-N 0 2 482.445 2.725 50 10 biogenic JFCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000101469906 569798873 /nfs/dbraw/zinc/79/88/73/569798873.db2.gz GKOWMTSZVQWUPN-XDJHFCHBSA-N 0 2 498.561 2.757 50 10 JFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000001872074 194151307 /nfs/dbraw/zinc/15/13/07/194151307.db2.gz ASAGVDYNLBSSET-PTNGSMBKSA-N 0 2 490.310 2.731 50 10 JFCALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000033351338 521949086 /nfs/dbraw/zinc/94/90/86/521949086.db2.gz FNFBQNZSTHCMMI-RGEXLXHISA-N 0 2 450.472 2.924 50 10 JFCALN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000022135408 555880762 /nfs/dbraw/zinc/88/07/62/555880762.db2.gz GPXLEJYNCOVYOC-OQLLNIDSSA-N 0 2 489.278 2.676 50 10 JFCALN O=C1C[C@@H](c2cnn3cccnc23)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221622 569739031 /nfs/dbraw/zinc/73/90/31/569739031.db2.gz IBZIDKRDICLJMD-NSHDSACASA-N 0 2 473.397 2.766 50 10 biogenic JFCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cnn3cccnc13)CC(=O)O2 ZINC000096221622 569739032 /nfs/dbraw/zinc/73/90/32/569739032.db2.gz IBZIDKRDICLJMD-NSHDSACASA-N 0 2 473.397 2.766 50 10 biogenic JFCALN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000101448712 569797773 /nfs/dbraw/zinc/79/77/73/569797773.db2.gz JTGHDKBVIKPMRX-KGENOOAVSA-N 0 2 465.462 2.912 50 10 JFCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000101448712 569797774 /nfs/dbraw/zinc/79/77/74/569797774.db2.gz JTGHDKBVIKPMRX-KGENOOAVSA-N 0 2 465.462 2.912 50 10 JFCALN Cn1c2ccc(S(=O)(=O)Nc3cc(Sc4nc[nH]n4)c(O)c4ccccc34)cc2n(C)c1=O ZINC000001893416 194153153 /nfs/dbraw/zinc/15/31/53/194153153.db2.gz SLYXNUHFIYWFKC-UHFFFAOYSA-N 0 2 482.547 2.806 50 10 JFCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000001184668 522077966 /nfs/dbraw/zinc/07/79/66/522077966.db2.gz LEYJSMJAAZEKNK-RIYZIHGNSA-N 0 2 489.278 2.919 50 10 JFCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000001154570 553918178 /nfs/dbraw/zinc/91/81/78/553918178.db2.gz SUAXUWZSJNVMLB-WUXMJOGZSA-N 0 2 452.179 2.802 50 10 JFCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccccc3)C1=O)OCO2 ZINC000009046220 554870555 /nfs/dbraw/zinc/87/05/55/554870555.db2.gz CTNCPPCSUYJRJE-PDGQHHTCSA-N 0 2 465.462 2.951 50 10 biogenic JFCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000009260102 555034456 /nfs/dbraw/zinc/03/44/56/555034456.db2.gz HNBPKKLLWPOCOF-QNGOZBTKSA-N 0 2 486.528 2.729 50 10 JFCALN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000013948178 555658606 /nfs/dbraw/zinc/65/86/06/555658606.db2.gz OYYMBWPUJCIKMQ-UHFFFAOYSA-N 0 2 453.552 2.749 50 10 JFCALN O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079760 556330107 /nfs/dbraw/zinc/33/01/07/556330107.db2.gz HSXIELAFTWLHAY-UHFFFAOYSA-N 0 2 450.523 2.564 50 10 JFCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000100794553 569770246 /nfs/dbraw/zinc/77/02/46/569770246.db2.gz PPYQWPZISXUSET-MHWRWJLKSA-N 0 2 490.257 2.828 50 10 JFCALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764979 569803791 /nfs/dbraw/zinc/80/37/91/569803791.db2.gz BXHFHHJIPWCHHI-LJQANCHMSA-N 0 2 453.543 2.901 50 10 JFCALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764979 569803792 /nfs/dbraw/zinc/80/37/92/569803792.db2.gz BXHFHHJIPWCHHI-LJQANCHMSA-N 0 2 453.543 2.901 50 10 JFCALN CSCC[C@H](NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O)C(=O)OC(C)(C)C ZINC000001879298 194151906 /nfs/dbraw/zinc/15/19/06/194151906.db2.gz DCHVZOHFSKBYSQ-GOFCXVBSSA-N 0 2 498.399 2.969 50 10 JFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000009438742 194783924 /nfs/dbraw/zinc/78/39/24/194783924.db2.gz NLWMVNAQZHQONX-SFQUDFHCSA-N 0 2 496.321 2.826 50 10 JFCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016488276 527081844 /nfs/dbraw/zinc/08/18/44/527081844.db2.gz MQULMYFHPSAFAM-SAPNQHFASA-N 0 2 465.443 2.824 50 10 JFCALN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000009311451 555087820 /nfs/dbraw/zinc/08/78/20/555087820.db2.gz NMTZIKPFVVLUNL-SDQBBNPISA-N 0 2 478.280 2.903 50 10 JFCALN COC(=O)C[C@@H](c1cnn(C)c1C)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115701 569734582 /nfs/dbraw/zinc/73/45/82/569734582.db2.gz ZPRXNRKIZZPYRH-LBPRGKRZSA-N 0 2 482.445 2.725 50 10 biogenic JFCALN O=C(C[C@@H](c1ccc(F)c(F)c1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000218242102 569883145 /nfs/dbraw/zinc/88/31/45/569883145.db2.gz KCSNTUVVRXMTHS-INIZCTEOSA-N 0 2 481.455 2.970 50 10 JFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002448089 554215252 /nfs/dbraw/zinc/21/52/52/554215252.db2.gz NTRODLQKQZVLMK-WPNIOXTASA-N 0 2 466.881 2.662 50 10 JFCALN COc1ccc(N2CCN(C(=O)CCCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000004004019 554472246 /nfs/dbraw/zinc/47/22/46/554472246.db2.gz NCBRBIQEMZAFTQ-UHFFFAOYSA-N 0 2 482.562 2.925 50 10 JFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)cc1 ZINC000008436960 554588048 /nfs/dbraw/zinc/58/80/48/554588048.db2.gz BKADBUAZSAZZEE-XNTDXEJSSA-N 0 2 476.283 2.554 50 10 JFCALN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000020035162 555609442 /nfs/dbraw/zinc/60/94/42/555609442.db2.gz GJCCZGMWPGJVRZ-BOPFTXTBSA-N 0 2 488.319 2.818 50 10 JFCALN O=C1NC(=S)NC(=O)C1=Cc1c(Br)cc(Br)c(O)c1Br ZINC000015015422 555855892 /nfs/dbraw/zinc/85/58/92/555855892.db2.gz JSQKJBUDMZOIFD-UHFFFAOYSA-N 0 2 484.951 2.594 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000022135425 555880822 /nfs/dbraw/zinc/88/08/22/555880822.db2.gz ZZQMUMWNGHMRIN-LFYBBSHMSA-N 0 2 478.280 2.903 50 10 JFCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000015837464 556021039 /nfs/dbraw/zinc/02/10/39/556021039.db2.gz JCZPMAKEBAWKKB-NTUHNPAUSA-N 0 2 494.241 2.768 50 10 JFCALN CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079617 556330149 /nfs/dbraw/zinc/33/01/49/556330149.db2.gz DUSPSNRODCXSTG-UHFFFAOYSA-N 0 2 455.587 2.564 50 10 JFCALN CCOc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1S(=O)(=O)N(CC)CC ZINC000019110027 556330528 /nfs/dbraw/zinc/33/05/28/556330528.db2.gz RBHVLRBUAPHAGA-UHFFFAOYSA-N 0 2 470.598 2.921 50 10 JFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000101109084 569783158 /nfs/dbraw/zinc/78/31/58/569783158.db2.gz GWJAOQAKPSEVCV-YMFQVDJJSA-N 0 2 460.490 2.625 50 10 JFCALN COc1cc(CNC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000101212247 569787137 /nfs/dbraw/zinc/78/71/37/569787137.db2.gz ASAGVDYNLBSSET-RVDMUPIBSA-N 0 2 490.310 2.731 50 10 JFCALN Cn1c2cc(NS(=O)(=O)c3cccc4nsnc43)c(Oc3ccccc3)cc2n(C)c(=O)c1=O ZINC000102512946 569813764 /nfs/dbraw/zinc/81/37/64/569813764.db2.gz RJLUOQYYPUEEKI-UHFFFAOYSA-N 0 2 495.542 2.835 50 10 JFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000002379437 194160371 /nfs/dbraw/zinc/16/03/71/194160371.db2.gz DCTLBZAGFTUKRX-XYSGSMRZSA-N 0 2 466.881 2.662 50 10 JFCALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002948352 194176555 /nfs/dbraw/zinc/17/65/55/194176555.db2.gz HJRPQDUCRGBRJM-GHRIWEEISA-N 0 2 495.469 2.833 50 10 JFCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O ZINC000001192704 521962681 /nfs/dbraw/zinc/96/26/81/521962681.db2.gz IUCHPHLBDGELLD-NTUHNPAUSA-N 0 2 478.242 2.980 50 10 JFCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1 ZINC000001177613 522078633 /nfs/dbraw/zinc/07/86/33/522078633.db2.gz UFBZABNKPBYCKS-NTUHNPAUSA-N 0 2 475.251 2.616 50 10 JFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000002369728 554169706 /nfs/dbraw/zinc/16/97/06/554169706.db2.gz PQNDGUIJNFNJGV-NKAIQICCSA-N 0 2 466.881 2.662 50 10 JFCALN CSCC[C@H](NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)OC(C)(C)C ZINC000002589335 554238457 /nfs/dbraw/zinc/23/84/57/554238457.db2.gz INDSEMYXMYTXGY-GOFCXVBSSA-N 0 2 453.948 2.860 50 10 JFCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c32)C1=O ZINC000002740027 554320986 /nfs/dbraw/zinc/32/09/86/554320986.db2.gz IRWAFVFXXNFFAT-BOPFTXTBSA-N 0 2 460.833 2.761 50 10 JFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1O ZINC000015837100 556020922 /nfs/dbraw/zinc/02/09/22/556020922.db2.gz BVCZQKFHKHPJCJ-POHAHGRESA-N 0 2 482.205 2.811 50 10 JFCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C(=O)OC)ccc1C(=O)OC ZINC000100423684 569760138 /nfs/dbraw/zinc/76/01/38/569760138.db2.gz FQFALBXQQJGIAV-STZFKDTASA-N 0 2 465.462 2.912 50 10 JFCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 ZINC000101471661 569798928 /nfs/dbraw/zinc/79/89/28/569798928.db2.gz ZDFKFTUXESALEJ-HMMYKYKNSA-N 0 2 468.535 2.748 50 10 JFCALN