smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c([O-])c1 ZINC000029288270 202184605 /nfs/dbraw/zinc/18/46/05/202184605.db2.gz DWGUHFYCJZXTDH-UHFFFAOYSA-N -1 1 341.392 3.501 50 0 EHAAMM O=C(Nc1ccc([O-])c(-c2nc3cnccc3o2)c1)c1ccccc1F ZINC000032089536 202220011 /nfs/dbraw/zinc/22/00/11/202220011.db2.gz VMMZDVIQTLGARY-UHFFFAOYSA-N -1 1 349.321 3.987 50 0 EHAAMM Cc1oc(-c2ccccc2C)nc1CSc1nc(C)c(C)c(=O)[n-]1 ZINC000035480802 202305265 /nfs/dbraw/zinc/30/52/65/202305265.db2.gz YRBFFUNWCQSSMW-UHFFFAOYSA-N -1 1 341.436 3.951 50 0 EHAAMM O=C1C[C@@H](c2ccc(Br)cc2)Oc2cc([O-])cc(O)c21 ZINC000075280062 202381263 /nfs/dbraw/zinc/38/12/63/202381263.db2.gz PZHUZMDNUBUVTN-ZDUSSCGKSA-N -1 1 335.153 3.567 50 0 EHAAMM COc1cc([C@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)ccc1O ZINC000071287623 203091310 /nfs/dbraw/zinc/09/13/10/203091310.db2.gz BUSGFVLBFYCNQM-CQSZACIVSA-N -1 1 333.413 3.770 50 0 EHAAMM CCC1=NN(C(=O)c2ccccc2[O-])[C@@](O)(c2ccc(Cl)cc2)C1 ZINC000000342793 563286916 /nfs/dbraw/zinc/28/69/16/563286916.db2.gz PKTQAVUDLIFDAL-SFHVURJKSA-N -1 1 344.798 3.503 50 0 EHAAMM CSc1[n-]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000006184532 563560550 /nfs/dbraw/zinc/56/05/50/563560550.db2.gz OQFAORHWMJGDJZ-UHFFFAOYSA-N -1 1 330.434 3.631 50 0 EHAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3occ(C)c3c2)cc1 ZINC000187080907 563577468 /nfs/dbraw/zinc/57/74/68/563577468.db2.gz JEABSLLSNGIHIK-UHFFFAOYSA-N -1 1 344.392 3.500 50 0 EHAAMM CCCc1cc(=O)[n-]c(SCc2cnn(-c3ccccc3)c2)n1 ZINC000014109886 563741267 /nfs/dbraw/zinc/74/12/67/563741267.db2.gz HYGZQSXBOAZCEB-UHFFFAOYSA-N -1 1 326.425 3.613 50 0 EHAAMM COc1cccc(-c2ccc(CNCc3ccc(C(=O)[O-])cc3)o2)c1 ZINC000015356866 563783514 /nfs/dbraw/zinc/78/35/14/563783514.db2.gz ILCJGUBGARYIQR-UHFFFAOYSA-N -1 1 337.375 3.943 50 0 EHAAMM O=S(=O)([N-]c1ccc(F)c(F)c1)c1ccc(C(F)(F)F)cc1 ZINC000016129691 563804297 /nfs/dbraw/zinc/80/42/97/563804297.db2.gz YRCPXIVLZNBNOH-UHFFFAOYSA-N -1 1 337.269 3.784 50 0 EHAAMM O=C([N-]c1nnc(C2CC2)s1)c1c(F)cc(OC(F)F)cc1F ZINC000071911621 563932250 /nfs/dbraw/zinc/93/22/50/563932250.db2.gz MGLDDCIPTYNJKM-UHFFFAOYSA-N -1 1 347.293 3.547 50 0 EHAAMM CC(C)c1ccc2nc(-c3ccc(N4CCOC4=O)cc3)[n-]c(=O)c2c1 ZINC000060797351 563974828 /nfs/dbraw/zinc/97/48/28/563974828.db2.gz CVYIFXHAFXYYFU-UHFFFAOYSA-N -1 1 349.390 3.670 50 0 EHAAMM CCN(Cc1ccc2[nH]ccc2c1)Cc1nc(=O)c2sccc2[n-]1 ZINC000253536382 563999308 /nfs/dbraw/zinc/99/93/08/563999308.db2.gz ZHSBRNRSKMVENH-UHFFFAOYSA-N -1 1 338.436 3.900 50 0 EHAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1 ZINC000005579135 564005805 /nfs/dbraw/zinc/00/58/05/564005805.db2.gz TYQOPNUTTOEUGI-UHFFFAOYSA-N -1 1 339.416 3.748 50 0 EHAAMM CCC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1C ZINC000012544865 564058817 /nfs/dbraw/zinc/05/88/17/564058817.db2.gz BFAGGMFFPWCYFT-UHFFFAOYSA-N -1 1 346.452 3.761 50 0 EHAAMM COc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1OC ZINC000006748411 564096977 /nfs/dbraw/zinc/09/69/77/564096977.db2.gz LSJGQJBYCNHISJ-UHFFFAOYSA-N -1 1 336.347 3.563 50 0 EHAAMM Cc1cccc(NC(=O)Cn2c(=S)[n-]nc2-c2cccs2)c1 ZINC000014123200 564112210 /nfs/dbraw/zinc/11/22/10/564112210.db2.gz QQGHFBOWFDGDOU-UHFFFAOYSA-N -1 1 330.438 3.616 50 0 EHAAMM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ncc(-c2ccc(F)cc2)o1 ZINC000299743277 564150551 /nfs/dbraw/zinc/15/05/51/564150551.db2.gz MWHSQLHZWGXSFM-BPUTZDHNSA-N -1 1 344.386 3.698 50 0 EHAAMM Cc1ccc([O-])c(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2)c1 ZINC000002645845 564151816 /nfs/dbraw/zinc/15/18/16/564151816.db2.gz ZUDMYNNHFGLDLX-UHFFFAOYSA-N -1 1 347.296 3.531 50 0 EHAAMM Cc1ccccc1C(=O)N1CCC(c2n[n-]c(=S)n2C(C)C)CC1 ZINC000068446590 564167599 /nfs/dbraw/zinc/16/75/99/564167599.db2.gz TXSJEJPBZXKKPU-UHFFFAOYSA-N -1 1 344.484 3.850 50 0 EHAAMM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)co1 ZINC000021111491 202062400 /nfs/dbraw/zinc/06/24/00/202062400.db2.gz PEYSAFYLGYQXOE-UHFFFAOYSA-N -1 1 328.393 3.759 50 0 EHAAMM CC(C)COc1ccc(-c2nonc2[N-]C(=O)c2ccco2)cc1 ZINC000027664129 202158859 /nfs/dbraw/zinc/15/88/59/202158859.db2.gz TXCJGVKOZGZXMQ-UHFFFAOYSA-N -1 1 327.340 3.617 50 0 EHAAMM Cc1ccc(-c2c[n-]n(-c3ccc(Br)cc3)c2=O)cc1 ZINC000103129754 204063150 /nfs/dbraw/zinc/06/31/50/204063150.db2.gz CNPYGESZRWRQRP-HNNXBMFYSA-N -1 1 329.197 3.874 50 0 EHAAMM Cc1ccc(-c2nnc([N-]C(=O)c3nc4ccccc4s3)o2)cc1 ZINC000012515224 207168609 /nfs/dbraw/zinc/16/86/09/207168609.db2.gz JQTQJPDIJKFYRR-UHFFFAOYSA-N -1 1 336.376 3.907 50 0 EHAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000000134761 563240094 /nfs/dbraw/zinc/24/00/94/563240094.db2.gz PGRKNQATCMRMRY-UHFFFAOYSA-N -1 1 340.404 3.599 50 0 EHAAMM CCc1ccc(-c2nc(CN3CCC(C(=O)[O-])CC3)c(C)o2)cc1 ZINC000003913602 563491244 /nfs/dbraw/zinc/49/12/44/563491244.db2.gz UJXZFYVVLYBLLR-UHFFFAOYSA-N -1 1 328.412 3.509 50 0 EHAAMM CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1n[n-]c(=S)n1C ZINC000005817360 563551506 /nfs/dbraw/zinc/55/15/06/563551506.db2.gz MBOVBROKXKCXHL-GFCCVEGCSA-N -1 1 338.864 3.648 50 0 EHAAMM Cc1cccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccsc2)c1 ZINC000072288509 563976266 /nfs/dbraw/zinc/97/62/66/563976266.db2.gz BQUVEEOXWINFGH-UHFFFAOYSA-N -1 1 330.438 3.616 50 0 EHAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000000225634 563988915 /nfs/dbraw/zinc/98/89/15/563988915.db2.gz VEZLKKIDHZMOSG-UHFFFAOYSA-N -1 1 340.404 3.599 50 0 EHAAMM O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1[O-] ZINC000033628229 563993579 /nfs/dbraw/zinc/99/35/79/563993579.db2.gz GBVCKNQJYLWBSG-UHFFFAOYSA-N -1 1 338.407 3.707 50 0 EHAAMM O=C(CSc1cc(-c2ccccc2)ncn1)c1ccc([O-])cc1O ZINC000012017033 563995670 /nfs/dbraw/zinc/99/56/70/563995670.db2.gz LLJAZVQLQGKCAL-UHFFFAOYSA-N -1 1 338.388 3.530 50 0 EHAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 ZINC000005985560 564057473 /nfs/dbraw/zinc/05/74/73/564057473.db2.gz PQMPXKFUTFXLNV-UHFFFAOYSA-N -1 1 346.452 3.679 50 0 EHAAMM COc1ccc(-c2cc([O-])c(C)c(=O)n2-c2ccc(OC)cc2)cc1 ZINC000006666885 564095665 /nfs/dbraw/zinc/09/56/65/564095665.db2.gz XFLFFOLABNRVRE-UHFFFAOYSA-N -1 1 337.375 3.536 50 0 EHAAMM Cc1ccsc1C(=O)N1CCC(c2n[n-]c(=S)n2C2CC2)CC1 ZINC000065589728 564107852 /nfs/dbraw/zinc/10/78/52/564107852.db2.gz RQJUQGOKPQTHSV-UHFFFAOYSA-N -1 1 348.497 3.665 50 0 EHAAMM CCc1nnc([N-]C(=O)c2ccc(Oc3ccccc3OC)o2)s1 ZINC000096183971 564145908 /nfs/dbraw/zinc/14/59/08/564145908.db2.gz NWFRAXKIPHPTRT-UHFFFAOYSA-N -1 1 345.380 3.747 50 0 EHAAMM CCOc1cccc2cc(-c3nnc([N-]C(=O)c4ccco4)o3)oc21 ZINC000009168126 564170892 /nfs/dbraw/zinc/17/08/92/564170892.db2.gz YSPKHZYNSWQHPR-UHFFFAOYSA-N -1 1 339.307 3.727 50 0 EHAAMM Cc1ncc(-c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3C)cc2)o1 ZINC000021032239 212202485 /nfs/dbraw/zinc/20/24/85/212202485.db2.gz NKMXIWNXFJXUBV-UHFFFAOYSA-N -1 1 346.383 3.898 50 0 EHAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1 ZINC000004742757 201615560 /nfs/dbraw/zinc/61/55/60/201615560.db2.gz PIBBVUXWNUMLRK-UHFFFAOYSA-N -1 1 346.452 3.743 50 0 EHAAMM O=C(NCC1(Sc2ccccc2)CC1)c1c(F)ccc([O-])c1F ZINC000252494131 243804570 /nfs/dbraw/zinc/80/45/70/243804570.db2.gz NLZRWGDHHMVHIF-UHFFFAOYSA-N -1 1 335.375 3.725 50 0 EHAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000000180194 206208251 /nfs/dbraw/zinc/20/82/51/206208251.db2.gz AWFAXINTSLYNNK-UHFFFAOYSA-N -1 1 343.326 3.709 50 0 EHAAMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(Br)c1 ZINC000007052936 563594360 /nfs/dbraw/zinc/59/43/60/563594360.db2.gz CRPIIIRLNOBWBT-UHFFFAOYSA-N -1 1 326.215 3.558 50 0 EHAAMM COc1ccccc1-n1c(=S)[n-]nc1-c1cc(-c2ccco2)n[nH]1 ZINC000009110028 563641909 /nfs/dbraw/zinc/64/19/09/563641909.db2.gz NXTMOTYZHUYKLO-UHFFFAOYSA-N -1 1 339.380 3.589 50 0 EHAAMM O=S(=O)([N-]c1ccc(Cl)cc1-n1cccc1)c1ccccc1 ZINC000072271997 563897651 /nfs/dbraw/zinc/89/76/51/563897651.db2.gz WFUBEEWMRGYRDY-UHFFFAOYSA-N -1 1 332.812 3.932 50 0 EHAAMM O=C(c1cncc([O-])c1)N1CCCCC[C@H]1/C=C/c1cccs1 ZINC000329089987 563991473 /nfs/dbraw/zinc/99/14/73/563991473.db2.gz IUAVNWBJIQFHAV-KIUWMYQTSA-N -1 1 328.437 3.947 50 0 EHAAMM O=C1NC(=Cc2ccc([O-])c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000000366493 563991735 /nfs/dbraw/zinc/99/17/35/563991735.db2.gz BHAZUZAUCQGYSZ-JYRVWZFOSA-N -1 1 349.173 3.796 50 0 EHAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)C)cc1OC ZINC000000382648 563991954 /nfs/dbraw/zinc/99/19/54/563991954.db2.gz CNEIAJSSQCAMBV-UHFFFAOYSA-N -1 1 335.425 3.628 50 0 EHAAMM Cc1cccc(NC(=O)Cn2c(-c3cccc(C)c3)n[n-]c2=S)c1 ZINC000012569033 564059823 /nfs/dbraw/zinc/05/98/23/564059823.db2.gz AOWRGDRBZVRROY-UHFFFAOYSA-N -1 1 338.436 3.863 50 0 EHAAMM O=C(Nc1ccc(N2CCCC2)cn1)c1cc2ccccc2cc1[O-] ZINC000084605779 564069003 /nfs/dbraw/zinc/06/90/03/564069003.db2.gz PDLBZGSTWVYAKI-UHFFFAOYSA-N -1 1 333.391 3.793 50 0 EHAAMM Cc1nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2s1 ZINC000007505255 564109395 /nfs/dbraw/zinc/10/93/95/564109395.db2.gz NILIUUUQDTUCRW-UHFFFAOYSA-N -1 1 340.376 3.684 50 0 EHAAMM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@H](c2ccsc2)S1 ZINC000095474392 564141352 /nfs/dbraw/zinc/14/13/52/564141352.db2.gz AEGBPBDDMADUND-ZDUSSCGKSA-N -1 1 335.454 3.888 50 0 EHAAMM O=S(=O)([N-]c1ccc2nc(C3CCC3)[nH]c2c1)c1ccccc1F ZINC000176581825 1120995170 /nfs/dbraw/zinc/99/51/70/1120995170.db2.gz RNCGESUAFOAOBJ-UHFFFAOYSA-N -1 1 345.399 3.770 50 0 EHAAMM Cc1ccc(C=CC(=O)NCCn2c(=S)[n-]nc2C(C)C)c(C)c1 ZINC000074260980 1137756317 /nfs/dbraw/zinc/75/63/17/1137756317.db2.gz WEEBMBWPWOQRCO-BQYQJAHWSA-N -1 1 344.484 3.511 50 0 EHAAMM COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[n-]n3C(C)C)cc1O ZINC000071287799 203090657 /nfs/dbraw/zinc/09/06/57/203090657.db2.gz YAJXZSJCZPZYLP-AWEZNQCLSA-N -1 1 333.413 3.770 50 0 EHAAMM CN(Cc1cccc(-n2cccn2)c1)C(=O)c1ccc(Cl)cc1[O-] ZINC000077523756 203393888 /nfs/dbraw/zinc/39/38/88/203393888.db2.gz SCORAXSSLNGCPL-UHFFFAOYSA-N -1 1 341.798 3.504 50 0 EHAAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccccc3)cc21 ZINC000000170573 563250930 /nfs/dbraw/zinc/25/09/30/563250930.db2.gz YGMUNKYGFOAJCR-UHFFFAOYSA-N -1 1 329.377 3.745 50 0 EHAAMM CCSc1nnc([N-]C(=O)c2nc(-c3ccccc3)oc2C)s1 ZINC000007984837 563965999 /nfs/dbraw/zinc/96/59/99/563965999.db2.gz FUUIOISFKXUVHL-UHFFFAOYSA-N -1 1 346.437 3.866 50 0 EHAAMM CCc1nnc([C@H](C)Sc2nc(-c3ccccc3)c(C)c(=O)[n-]2)o1 ZINC000163913092 563999774 /nfs/dbraw/zinc/99/97/74/563999774.db2.gz OXYAAYRXWLIZJJ-NSHDSACASA-N -1 1 342.424 3.544 50 0 EHAAMM CCCc1nsc([N-]C(=O)c2csc(-c3ccc(C)o3)n2)n1 ZINC000225533867 564047586 /nfs/dbraw/zinc/04/75/86/564047586.db2.gz RNEKUPALUKPKIF-UHFFFAOYSA-N -1 1 334.426 3.768 50 0 EHAAMM Cc1cccc(S(=O)(=O)[N-]c2ccc3[nH]c(C4CCC4)nc3c2)c1 ZINC000343467511 564053840 /nfs/dbraw/zinc/05/38/40/564053840.db2.gz MQQCDXROCRFWHG-UHFFFAOYSA-N -1 1 341.436 3.940 50 0 EHAAMM COc1ccccc1[C@H]1CCN(C(=O)c2c([O-])cnc3ccccc32)C1 ZINC000083979939 564065503 /nfs/dbraw/zinc/06/55/03/564065503.db2.gz JEBGYKNSPUPRID-AWEZNQCLSA-N -1 1 348.402 3.579 50 0 EHAAMM CCn1c2cc(OC)ccc2c(CNCc2ccc(C)o2)c1C(=O)[O-] ZINC000006794809 564098121 /nfs/dbraw/zinc/09/81/21/564098121.db2.gz FVTAKZOFQFHGBU-UHFFFAOYSA-N -1 1 342.395 3.559 50 0 EHAAMM CCCc1n[n-]c(=S)n1CC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000014184098 564112293 /nfs/dbraw/zinc/11/22/93/564112293.db2.gz FAKWITZVIHLFSA-UHFFFAOYSA-N -1 1 332.473 3.829 50 0 EHAAMM CCCc1nnc([N-]C(=O)c2csc(-c3cccs3)n2)s1 ZINC000014244707 564112368 /nfs/dbraw/zinc/11/23/68/564112368.db2.gz UWJGFQMZVHJTLP-UHFFFAOYSA-N -1 1 336.467 3.928 50 0 EHAAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C)cc1C)CC(=O)N2 ZINC000021784190 202070746 /nfs/dbraw/zinc/07/07/46/202070746.db2.gz ZIYMSRLDSRZDHD-ZDUSSCGKSA-N -1 1 343.452 3.775 50 0 EHAAMM COc1ccc(-c2nc(C)ncc2Oc2ccccc2OC)c([O-])c1 ZINC000002433664 201358696 /nfs/dbraw/zinc/35/86/96/201358696.db2.gz NRIWMIKOPSWESM-UHFFFAOYSA-N -1 1 338.363 3.967 50 0 EHAAMM COc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)cc1C(=O)[O-] ZINC000215062215 241106252 /nfs/dbraw/zinc/10/62/52/241106252.db2.gz GUFLRHBHOLQQGR-KRWDZBQOSA-N -1 1 329.371 3.870 50 0 EHAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000000130514 563238380 /nfs/dbraw/zinc/23/83/80/563238380.db2.gz ZXWDVPYOXYJOJH-UHFFFAOYSA-N 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564081286 /nfs/dbraw/zinc/08/12/86/564081286.db2.gz YPNJYEKXQGMGGT-ZDUSSCGKSA-N -1 1 328.437 3.991 50 0 EHAAMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCC2 ZINC000006623240 564094556 /nfs/dbraw/zinc/09/45/56/564094556.db2.gz HJTPEYBWRJVSIR-UHFFFAOYSA-N -1 1 341.354 3.995 50 0 EHAAMM Cc1ccc(-c2c[n-]n(-c3ccc(Br)cc3)c2=O)cc1 ZINC000004649172 210236392 /nfs/dbraw/zinc/23/63/92/210236392.db2.gz CNPYGESZRWRQRP-OAHLLOKOSA-N -1 1 329.197 3.874 50 0 EHAAMM O=C(c1ccc(Br)cc1)c1c[n-]c2ccccc2c1=O ZINC000067340987 215134491 /nfs/dbraw/zinc/13/44/91/215134491.db2.gz WFPZOVZXDCCTAD-UHFFFAOYSA-N -1 1 328.165 3.522 50 0 EHAAMM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)co1 ZINC000021111530 212208673 /nfs/dbraw/zinc/20/86/73/212208673.db2.gz OXLVMYATKCJSDW-UHFFFAOYSA-N -1 1 328.393 3.759 50 0 EHAAMM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)c(F)c3)cc2)co1 ZINC000021111389 212208236 /nfs/dbraw/zinc/20/82/36/212208236.db2.gz CJWKECXLVKWUGL-UHFFFAOYSA-N -1 1 346.383 3.898 50 0 EHAAMM Cc1ncc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)o1 ZINC000021032296 212201735 /nfs/dbraw/zinc/20/17/35/212201735.db2.gz RPZJJRLAZGRCDB-UHFFFAOYSA-N -1 1 328.393 3.759 50 0 EHAAMM CCCCCOc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1C ZINC000019909426 212082290 /nfs/dbraw/zinc/08/22/90/212082290.db2.gz PSPNJNWMWAXFFW-UHFFFAOYSA-N -1 1 334.441 3.760 50 0 EHAAMM COc1ccc(OC)c(-c2noc([N-]c3ccc(C)c(F)c3)n2)c1 ZINC000015680421 211842903 /nfs/dbraw/zinc/84/29/03/211842903.db2.gz YUYQJKSCTIZPFS-UHFFFAOYSA-N -1 1 329.331 3.945 50 0 EHAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c1 ZINC000000464878 258048443 /nfs/dbraw/zinc/04/84/43/258048443.db2.gz VFINHXMMEWXJRJ-UHFFFAOYSA-N -1 1 332.208 3.803 50 0 EHAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1 ZINC000024222364 563998090 /nfs/dbraw/zinc/99/80/90/563998090.db2.gz WQRJGOPACXWAIN-UHFFFAOYSA-N -1 1 331.315 3.694 50 0 EHAAMM COc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c([O-])c1 ZINC000013122693 563688932 /nfs/dbraw/zinc/68/89/32/563688932.db2.gz DHSJYHPODSCJGO-UHFFFAOYSA-N -1 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/nfs/dbraw/zinc/45/93/66/563459366.db2.gz KKIPMMARWRAOAS-UHFFFAOYSA-N -1 1 325.817 3.599 50 0 EHAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000003196107 563476479 /nfs/dbraw/zinc/47/64/79/563476479.db2.gz BYRYLLGCFCTYAB-UHFFFAOYSA-N -1 1 340.242 3.812 50 0 EHAAMM COc1ccc(CNn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1C ZINC000006556825 563571820 /nfs/dbraw/zinc/57/18/20/563571820.db2.gz GJYKNZRUBKBXGY-UHFFFAOYSA-N -1 1 340.452 3.977 50 0 EHAAMM CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 ZINC000013674453 563710089 /nfs/dbraw/zinc/71/00/89/563710089.db2.gz SGDWVCLZHAWTHR-UHFFFAOYSA-N -1 1 341.816 3.548 50 0 EHAAMM Cc1ccc2c(C)nc(Nc3nc(CCC(C)C)cc(=O)[n-]3)nc2c1 ZINC000013736621 563720076 /nfs/dbraw/zinc/72/00/76/563720076.db2.gz RXAFVZJGCQASLP-UHFFFAOYSA-N -1 1 337.427 3.662 50 0 EHAAMM O=C(Cc1ccc([O-])c(Cl)c1)N1CC[C@H](c2ccccc2F)C1 ZINC000077287398 563968736 /nfs/dbraw/zinc/96/87/36/563968736.db2.gz DBNKQDWCWNAPNV-ZDUSSCGKSA-N -1 1 333.790 3.743 50 0 EHAAMM COc1cc(OC)cc(-c2n[n-]c(=S)n2CCc2ccccc2)c1 ZINC000001246959 564062697 /nfs/dbraw/zinc/06/26/97/564062697.db2.gz ZYSWAFQRTWGEHE-UHFFFAOYSA-N -1 1 341.436 3.868 50 0 EHAAMM CC(=O)c1ccccc1OCCSc1nc(-c2cccs2)n[nH]1 ZINC000006503457 564091051 /nfs/dbraw/zinc/09/10/51/564091051.db2.gz YIXKDGJGDXOPJY-UHFFFAOYSA-N -1 1 345.449 3.907 50 0 EHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000007109321 564104967 /nfs/dbraw/zinc/10/49/67/564104967.db2.gz WABPXMYVYJMMSE-UHFFFAOYSA-N -1 1 341.816 3.548 50 0 EHAAMM Cc1ccc(-c2n[nH]c([N-]S(=O)(=O)c3cc(C)ccc3C)c2C)o1 ZINC000089624108 564112792 /nfs/dbraw/zinc/11/27/92/564112792.db2.gz WHAWMLFMADAGQH-UHFFFAOYSA-N -1 1 345.424 3.704 50 0 EHAAMM O=C1C[C@@H](c2ccc([O-])c(Cl)c2)c2c3nsnc3ccc2N1 ZINC000096224020 564146049 /nfs/dbraw/zinc/14/60/49/564146049.db2.gz DVESYYDMNNSRIK-QMMMGPOBSA-N -1 1 331.784 3.524 50 0 EHAAMM CO[N-]C(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1 ZINC000053720342 214195174 /nfs/dbraw/zinc/19/51/74/214195174.db2.gz FZYKACBNNDEINJ-UHFFFAOYSA-N -1 1 330.434 3.759 50 0 EHAAMM COc1c2occc2c(OC)c(-c2cc(C(F)(F)F)on2)c1[O-] ZINC000001414964 209744133 /nfs/dbraw/zinc/74/41/33/209744133.db2.gz MNIOIAOEDMHPPF-UHFFFAOYSA-N -1 1 329.230 3.829 50 0 EHAAMM Cc1ncc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(F)cc3)c2)o1 ZINC000021032574 212202034 /nfs/dbraw/zinc/20/20/34/212202034.db2.gz LYZUFQIJUQVJAF-UHFFFAOYSA-N -1 1 346.383 3.898 50 0 EHAAMM O=C([N-]c1nnc([C@@H]2CCCO2)o1)c1cc(Cl)sc1Cl ZINC000010970792 211197328 /nfs/dbraw/zinc/19/73/28/211197328.db2.gz WNRFGPZCPNZTAB-LURJTMIESA-N -1 1 334.184 3.542 50 0 EHAAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc21 ZINC000000207337 563260074 /nfs/dbraw/zinc/26/00/74/563260074.db2.gz MZKRTLJHMJAGRV-UHFFFAOYSA-N -1 1 347.367 3.884 50 0 EHAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(O)c2)c2ccccc12 ZINC000000334134 563285354 /nfs/dbraw/zinc/28/53/54/563285354.db2.gz AHJLKKQDFIZKMH-UHFFFAOYSA-N -1 1 343.404 3.745 50 0 EHAAMM O=S(=O)([N-]c1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)cc1 ZINC000001013272 563368332 /nfs/dbraw/zinc/36/83/32/563368332.db2.gz QCPPLWYFAQPSNJ-UHFFFAOYSA-N -1 1 349.383 3.668 50 0 EHAAMM Cc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2C)cc1 ZINC000016504791 563813571 /nfs/dbraw/zinc/81/35/71/563813571.db2.gz GZHHJTQDVYBPDR-UHFFFAOYSA-N -1 1 338.436 3.863 50 0 EHAAMM CCCc1c(C)nc(Nc2nc(C)c3cc(C)cc(C)c3n2)[n-]c1=O ZINC000016650939 563819299 /nfs/dbraw/zinc/81/92/99/563819299.db2.gz RXWPLZUPQNKBKE-UHFFFAOYSA-N -1 1 337.427 3.643 50 0 EHAAMM O=C(c1cc(Cl)ccc1[O-])N1CCC(Cc2cccnc2)CC1 ZINC000361100273 563965907 /nfs/dbraw/zinc/96/59/07/563965907.db2.gz FZGYIKQNJHOFKJ-UHFFFAOYSA-N -1 1 330.815 3.536 50 0 EHAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCCC2(C1)CCCCCC2 ZINC000075537339 564000493 /nfs/dbraw/zinc/00/04/93/564000493.db2.gz QAMIFIPCVASSQF-UHFFFAOYSA-N -1 1 339.439 3.912 50 0 EHAAMM Cc1sc2nc(-c3ccc(Br)o3)[n-]c(=O)c2c1C ZINC000008311889 564006980 /nfs/dbraw/zinc/00/69/80/564006980.db2.gz RPDOBXVFLROPRY-UHFFFAOYSA-N -1 1 325.187 3.624 50 0 EHAAMM O=C(CSc1nccc(=O)[n-]1)N(c1ccccc1)c1ccccc1 ZINC000017972061 564074635 /nfs/dbraw/zinc/07/46/35/564074635.db2.gz RDDHHXSPOIDKLV-UHFFFAOYSA-N -1 1 337.404 3.639 50 0 EHAAMM Cc1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)c2)on1 ZINC000064979633 564098883 /nfs/dbraw/zinc/09/88/83/564098883.db2.gz MQDSXADMPUQZLZ-UHFFFAOYSA-N -1 1 346.383 3.898 50 0 EHAAMM O=S(=O)([N-]c1ccc2c(c1)OC1(CCCC1)O2)c1ccccc1 ZINC000007055634 564103936 /nfs/dbraw/zinc/10/39/36/564103936.db2.gz GBOCSWYIJKCYAJ-UHFFFAOYSA-N -1 1 331.393 3.529 50 0 EHAAMM COc1cc(C(=O)N2C[C@H](C)C[C@H]2c2cccnc2)cc(Cl)c1[O-] ZINC000225498383 564135351 /nfs/dbraw/zinc/13/53/51/564135351.db2.gz NADJESYHBHPQHO-ABAIWWIYSA-N -1 1 346.814 3.673 50 0 EHAAMM Cc1noc(C)c1C(=O)[N-]c1nc(Sc2ccccc2)ns1 ZINC000069818721 564172376 /nfs/dbraw/zinc/17/23/76/564172376.db2.gz SVZMVVDMBMBDGA-UHFFFAOYSA-N -1 1 332.410 3.546 50 0 EHAAMM COCc1cc(=O)[n-]c(SCc2c(Cl)cccc2Cl)n1 ZINC000041608057 564174128 /nfs/dbraw/zinc/17/41/28/564174128.db2.gz FSRYBHBLFKBGFZ-UHFFFAOYSA-N -1 1 331.224 3.928 50 0 EHAAMM O=C(Nc1cccc(C=C2SC(=S)[N-]C2=O)c1)C(F)(F)F ZINC000056693440 1036417141 /nfs/dbraw/zinc/41/71/41/1036417141.db2.gz OFSNMZGTWSWJJP-VMPITWQZSA-N -1 1 332.328 3.517 50 0 EHAAMM O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)cc1[O-] ZINC000032915027 212870989 /nfs/dbraw/zinc/87/09/89/212870989.db2.gz HVPJOJFYHKTGQV-UHFFFAOYSA-N -1 1 345.826 3.524 50 0 EHAAMM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)co1 ZINC000021111143 212208323 /nfs/dbraw/zinc/20/83/23/212208323.db2.gz XVBBAKPIYQBRQB-UHFFFAOYSA-N -1 1 332.356 3.590 50 0 EHAAMM O=c1[n-]c(SCCCCOc2ccccc2)nc2c1CCCC2 ZINC000011905551 211266606 /nfs/dbraw/zinc/26/66/06/211266606.db2.gz RURXJCAKQJFMSF-UHFFFAOYSA-N -1 1 330.453 3.600 50 0 EHAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)c2ccc(F)c(F)c2)n1 ZINC000011443425 211217243 /nfs/dbraw/zinc/21/72/43/211217243.db2.gz KMYLMCYJIUDOIH-VIFPVBQESA-N -1 1 338.379 3.776 50 0 EHAAMM Oc1ccc(CCc2n[n-]c(=S)n2CCc2ccccc2)cc1 ZINC000000150168 563245984 /nfs/dbraw/zinc/24/59/84/563245984.db2.gz XTVRLXINWABNSK-UHFFFAOYSA-N -1 1 325.437 3.674 50 0 EHAAMM Cc1ccc2nc(Nc3nc(CCC(C)C)cc(=O)[n-]3)nc(C)c2c1 ZINC000013734748 563720070 /nfs/dbraw/zinc/72/00/70/563720070.db2.gz SBEOHNLIWLRPGV-UHFFFAOYSA-N -1 1 337.427 3.662 50 0 EHAAMM CCCCN(C)C(=O)CCn1c(-c2ccc(C)cc2)n[n-]c1=S ZINC000024833653 563876354 /nfs/dbraw/zinc/87/63/54/563876354.db2.gz GULPYEXMFWZIJK-UHFFFAOYSA-N -1 1 332.473 3.565 50 0 EHAAMM Cc1ccc(-c2cc(C(=O)[N-]c3nnc(C(C)C)s3)no2)cc1 ZINC000027662164 563898124 /nfs/dbraw/zinc/89/81/24/563898124.db2.gz QJIIDTWVANOUOH-UHFFFAOYSA-N -1 1 328.397 3.877 50 0 EHAAMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)n[nH]1 ZINC000033021765 563929206 /nfs/dbraw/zinc/92/92/06/563929206.db2.gz OJKGJFODBKYQCY-UHFFFAOYSA-N -1 1 341.436 3.803 50 0 EHAAMM CCn1ccnc1CSc1nc(-c2ccccc2)c(C)c(=O)[n-]1 ZINC000097094698 563967407 /nfs/dbraw/zinc/96/74/07/563967407.db2.gz DDQUOJZERNHFMC-UHFFFAOYSA-N -1 1 326.425 3.666 50 0 EHAAMM COc1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1 ZINC000007056333 564034066 /nfs/dbraw/zinc/03/40/66/564034066.db2.gz QYJUDTUDCSHHAF-UHFFFAOYSA-N -1 1 349.452 3.802 50 0 EHAAMM CCc1cc(C(=O)OCc2cc(=O)oc3cc([O-])ccc23)sc1C ZINC000005788967 564052158 /nfs/dbraw/zinc/05/21/58/564052158.db2.gz HNAUPICBJWKDAT-UHFFFAOYSA-N -1 1 344.388 3.788 50 0 EHAAMM CCCc1ccc(N[C@@H](c2cccc(OC)c2)[P@](=O)([O-])O)cc1 ZINC000012540639 564058675 /nfs/dbraw/zinc/05/86/75/564058675.db2.gz JHYHBCRIYQEHLQ-QGZVFWFLSA-N -1 1 335.340 3.936 50 0 EHAAMM CC(C)(C)c1nc2ccc([N-]S(=O)(=O)c3cccs3)cc2[nH]1 ZINC000071283609 564110847 /nfs/dbraw/zinc/11/08/47/564110847.db2.gz FTTLEEPNEBQCJC-UHFFFAOYSA-N -1 1 335.454 3.723 50 0 EHAAMM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@H](c2cccc(O)c2)S1 ZINC000095472346 564141280 /nfs/dbraw/zinc/14/12/80/564141280.db2.gz DPPDTIIHBXCHNS-HNNXBMFYSA-N -1 1 345.424 3.532 50 0 EHAAMM O=C(Nc1cc2ccc([O-])cc2oc1=O)c1cccc(C(F)(F)F)c1 ZINC000003041363 564154642 /nfs/dbraw/zinc/15/46/42/564154642.db2.gz UOQFHKXIICIHHP-UHFFFAOYSA-N -1 1 349.264 3.770 50 0 EHAAMM CCc1nnc([N-]C(=O)c2occc2COc2ccccc2)s1 ZINC000008727395 564167028 /nfs/dbraw/zinc/16/70/28/564167028.db2.gz CLGYUEUEUOHNSL-UHFFFAOYSA-N -1 1 329.381 3.525 50 0 EHAAMM CCn1c(CNC(=O)[C@@H]2C[C@H]2c2ccc(C(C)C)cc2)n[n-]c1=S ZINC000076992635 564176569 /nfs/dbraw/zinc/17/65/69/564176569.db2.gz PPQQUUZOHMLDFM-LSDHHAIUSA-N -1 1 344.484 3.504 50 0 EHAAMM O=C(Nc1ncn(C2CCCCC2)n1)Nc1ccc([O-])c(Cl)c1 ZINC000192266382 1137455319 /nfs/dbraw/zinc/45/53/19/1137455319.db2.gz YBGWLEIPYYVIMJ-UHFFFAOYSA-N -1 1 335.795 3.786 50 0 EHAAMM CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3nc(C)sc3c2)c1 ZINC000003443686 210041364 /nfs/dbraw/zinc/04/13/64/210041364.db2.gz IEALWWLVMDEZDT-UHFFFAOYSA-N -1 1 346.433 3.608 50 0 EHAAMM N=c1oc2cc([O-])ccc2cc1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000067341931 215134856 /nfs/dbraw/zinc/13/48/56/215134856.db2.gz UDAYPWHGLSNURZ-UHFFFAOYSA-N -1 1 332.718 3.663 50 0 EHAAMM Cc1nc2ccccc2n1CCCNC(=O)c1cc(Cl)ccc1[O-] ZINC000040040478 213254371 /nfs/dbraw/zinc/25/43/71/213254371.db2.gz DOKIDOUAMSPTDM-UHFFFAOYSA-N -1 1 343.814 3.524 50 0 EHAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(COC(C)C)c2)cc1 ZINC000072265390 216087317 /nfs/dbraw/zinc/08/73/17/216087317.db2.gz IZIVCQHKUFGOHZ-UHFFFAOYSA-N -1 1 347.436 3.615 50 0 EHAAMM CCc1nnc([N-]C(=O)c2cc(-c3ccc(Cl)cc3)on2)s1 ZINC000020896657 212183551 /nfs/dbraw/zinc/18/35/51/212183551.db2.gz GTYKUNGIYZPJLY-UHFFFAOYSA-N -1 1 334.788 3.661 50 0 EHAAMM O=C(Nc1ccc([O-])c(-c2nc3cnccc3o2)c1)c1cccc(F)c1 ZINC000020746082 212168868 /nfs/dbraw/zinc/16/88/68/212168868.db2.gz LPCVSTHNCQXIGM-UHFFFAOYSA-N -1 1 349.321 3.987 50 0 EHAAMM O=C1C(=Cc2ccc([O-])c(Cl)c2)NC(=S)N1c1ccccc1 ZINC000000586121 563351792 /nfs/dbraw/zinc/35/17/92/563351792.db2.gz QRDCGTGWWMTBGN-UKTHLTGXSA-N -1 1 330.796 3.719 50 0 EHAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1Cl ZINC000000612500 563355332 /nfs/dbraw/zinc/35/53/32/563355332.db2.gz VTTZDDSUIGNXAT-UHFFFAOYSA-N -1 1 332.208 3.803 50 0 EHAAMM Cc1cc(F)ccc1NC(=O)Cn1c(-c2cccs2)n[n-]c1=S ZINC000022743732 563863947 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ZINC000072404990 216196155 /nfs/dbraw/zinc/19/61/55/216196155.db2.gz LAEBRBUBECTRCH-OAHLLOKOSA-N -1 1 343.423 3.851 50 0 EHAAMM CCOC(=O)C[C@@H](c1c([O-])c2ccccc2[nH]c1=O)C1CCCCC1 ZINC000072404990 216196158 /nfs/dbraw/zinc/19/61/58/216196158.db2.gz LAEBRBUBECTRCH-OAHLLOKOSA-N -1 1 343.423 3.851 50 0 EHAAMM CCn1c(CNC(=O)Nc2ccccc2C(C)(C)C)n[n-]c1=S ZINC000078993274 217168364 /nfs/dbraw/zinc/16/83/64/217168364.db2.gz IPBNNLJGUXUGRC-UHFFFAOYSA-N -1 1 333.461 3.580 50 0 EHAAMM Cc1ccc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[n-]c(=O)c32)c(C)c1 ZINC000008914710 211016884 /nfs/dbraw/zinc/01/68/84/211016884.db2.gz KJWFCUCQOLXILB-INIZCTEOSA-N -1 1 345.402 3.528 50 0 EHAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000007402485 210794653 /nfs/dbraw/zinc/79/46/53/210794653.db2.gz FCFGXQYZCJOOKX-UHFFFAOYSA-N -1 1 346.633 3.903 50 0 EHAAMM COc1ccc2c(c1)[C@@H](C)N(Cc1ccc(OC)c(C(=O)[O-])c1)CC2 ZINC000244735003 537006722 /nfs/dbraw/zinc/00/67/22/537006722.db2.gz NRIVOGWYTRZJIK-CYBMUJFWSA-N -1 1 341.407 3.521 50 0 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346.377 3.550 50 0 EHAAMM O=C(Nc1ccccc1NCC(F)(F)F)c1ccc([O-])cc1F ZINC000181170259 564013802 /nfs/dbraw/zinc/01/38/02/564013802.db2.gz VSAVDNJLBSXPJF-UHFFFAOYSA-N -1 1 328.265 3.758 50 0 EHAAMM O=C(c1cc(Cl)ccc1[O-])N1CCC(Nc2ccccc2)CC1 ZINC000048292160 564030617 /nfs/dbraw/zinc/03/06/17/564030617.db2.gz SPUDQJJQINFEPJ-UHFFFAOYSA-N -1 1 330.815 3.762 50 0 EHAAMM CCCOc1ccc([C@@H](Nc2ccc(F)cc2)[P@](=O)([O-])O)cc1 ZINC000012998741 564086241 /nfs/dbraw/zinc/08/62/41/564086241.db2.gz BVDFKGZAZOPFGX-INIZCTEOSA-N -1 1 339.303 3.903 50 0 EHAAMM COc1cc(C(C)N=Nc2ccccc2C(=O)[O-])ccc1SC ZINC000252507156 564090318 /nfs/dbraw/zinc/09/03/18/564090318.db2.gz ZWCZLJHAVPAZQF-UHFFFAOYSA-N -1 1 330.409 3.951 50 0 EHAAMM O=S(=O)([N-]c1ccc2c(c1)nc1n2CCCCC1)c1ccccc1 ZINC000008131777 564163041 /nfs/dbraw/zinc/16/30/41/564163041.db2.gz QKCWJPUQSWWCJR-UHFFFAOYSA-N -1 1 341.436 3.564 50 0 EHAAMM Cc1ccc(C)c([C@@H]2CN(Cc3ccc(C(=O)[O-])cc3)[C@H](C)CO2)c1 ZINC000263579204 564164812 /nfs/dbraw/zinc/16/48/12/564164812.db2.gz UHPPESLWHSPOJA-UZLBHIALSA-N -1 1 339.435 3.964 50 0 EHAAMM Cc1cccc(S(=O)(=O)[N-]c2cccc(-c3ccnc(C)n3)c2)c1 ZINC000008675651 564166288 /nfs/dbraw/zinc/16/62/88/564166288.db2.gz JJTLGZOLEJEGKC-UHFFFAOYSA-N -1 1 339.420 3.561 50 0 EHAAMM CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(CCC)c2C)n1 ZINC000008686989 564166328 /nfs/dbraw/zinc/16/63/28/564166328.db2.gz QLSNNWADLFXIGD-UHFFFAOYSA-N -1 1 347.484 3.526 50 0 EHAAMM