smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1sc(-c2ccoc2S(=O)(=O)[N-]C(C)C)cc1Br ZINC000675054095 571157951 /nfs/dbraw/zinc/15/79/51/571157951.db2.gz CUSRRROWEVKLRL-UHFFFAOYSA-N -1 1 364.286 3.766 10 0 FHAEMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 ZINC000003630058 571351738 /nfs/dbraw/zinc/35/17/38/571351738.db2.gz QMYILUYFNCCEPY-KRWDZBQOSA-N -1 1 356.374 3.724 10 0 biogenic FHAEMM CC(C)Cn1c2nnc(-c3cc(Cl)ccc3[O-])n2c2ccccc2c1=O ZINC000006781290 204269273 /nfs/dbraw/zinc/26/92/73/204269273.db2.gz LPGZZQHXERCHIL-UHFFFAOYSA-N -1 1 368.824 3.726 10 0 FHAEMM O=c1ccn(-c2ccc(Br)cc2C(F)(F)F)c(=S)[n-]1 ZINC000052312878 206220343 /nfs/dbraw/zinc/22/03/43/206220343.db2.gz JRKRRBCKSLCFIF-UHFFFAOYSA-N -1 1 351.147 3.676 10 0 FHAEMM O=C(Nc1cc(Br)ccc1Br)c1cncc([O-])c1 ZINC000104412345 206001437 /nfs/dbraw/zinc/00/14/37/206001437.db2.gz RYLLCJBEKNUHJP-UHFFFAOYSA-N -1 1 372.016 3.565 10 0 FHAEMM Cc1ccc2c([O-])c(C(=O)Nc3ccc(Br)c(C)c3)cnc2n1 ZINC000228997759 526224386 /nfs/dbraw/zinc/22/43/86/526224386.db2.gz RNZHVJRHDXIGAA-UHFFFAOYSA-N -1 1 372.222 3.555 10 0 FHAEMM CC(C)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000005259919 204199299 /nfs/dbraw/zinc/19/92/99/204199299.db2.gz UQCOTAFAAYJCSN-UHFFFAOYSA-N -1 1 367.854 3.954 10 0 FHAEMM Cc1c(CNCc2ccco2)c(C(=O)[O-])c(C)n1Cc1ccccc1F ZINC000008932433 204348791 /nfs/dbraw/zinc/34/87/91/204348791.db2.gz TYKPGZUPMLLWKN-UHFFFAOYSA-N -1 1 356.397 3.873 10 0 FHAEMM O=C(Nc1ccc(F)cc1)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000040177000 205061408 /nfs/dbraw/zinc/06/14/08/205061408.db2.gz SMTUYMDUNLWWMS-UHFFFAOYSA-N -1 1 350.271 3.938 10 0 FHAEMM Cc1ccc(-c2ccc(C(=O)[O-])o2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000226353576 206121391 /nfs/dbraw/zinc/12/13/91/206121391.db2.gz IAMHXXRFRYYOHE-UHFFFAOYSA-N -1 1 357.387 3.754 10 0 FHAEMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c3ccccc32)cc1 ZINC000012291082 206290411 /nfs/dbraw/zinc/29/04/11/206290411.db2.gz KXZMPFDXBRWLGZ-UHFFFAOYSA-N -1 1 355.415 3.736 10 0 FHAEMM O=c1[nH]c2cc(Cl)c(Cl)cc2nc1C=C([O-])c1ccc(F)cc1 ZINC000005397819 570626493 /nfs/dbraw/zinc/62/64/93/570626493.db2.gz GXBVOOWHYYSZRV-UHFFFAOYSA-N -1 1 351.164 3.794 10 0 FHAEMM CCc1ccccc1NC(=O)N1CCc2nc(-c3ccccc3)[n-]c(=O)c2C1 ZINC000004720149 571168230 /nfs/dbraw/zinc/16/82/30/571168230.db2.gz BHOUKHBEABYHEI-UHFFFAOYSA-N -1 1 374.444 3.590 10 0 FHAEMM Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)c(Br)c1 ZINC000036743361 205020584 /nfs/dbraw/zinc/02/05/84/205020584.db2.gz WERIUMNVYFVRRG-UHFFFAOYSA-N -1 1 367.677 3.547 10 0 FHAEMM CC(C)c1cc(=O)[n-]c(-c2cc(Br)c(Br)o2)n1 ZINC000050358929 205177257 /nfs/dbraw/zinc/17/72/57/205177257.db2.gz UEYFAPASALGZOQ-UHFFFAOYSA-N -1 1 362.021 3.678 10 0 FHAEMM COc1cc(=O)c2c([O-])c(-c3cc4c(cc3C)OCCO4)c(C)oc-2c1 ZINC000057291903 205237396 /nfs/dbraw/zinc/23/73/96/205237396.db2.gz NXVITNYKDXKRCC-UHFFFAOYSA-N -1 1 354.358 3.562 10 0 FHAEMM COc1cc([O-])c2c(c1)oc(C)c(-c1cc3c(cc1C)OCCO3)c2=O ZINC000057291903 205237400 /nfs/dbraw/zinc/23/74/00/205237400.db2.gz NXVITNYKDXKRCC-UHFFFAOYSA-N -1 1 354.358 3.562 10 0 FHAEMM COC(=O)c1ccc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)o1 ZINC000226306573 206119509 /nfs/dbraw/zinc/11/95/09/206119509.db2.gz UEOBVGSBXYNBAS-UHFFFAOYSA-N -1 1 371.414 3.842 10 0 FHAEMM CC(C)Oc1ccc(Cc2ncc(OCc3ccccc3)c(=O)[n-]2)cc1 ZINC000026953010 206448844 /nfs/dbraw/zinc/44/88/44/206448844.db2.gz VHGLSAIPRIQHGT-UHFFFAOYSA-N -1 1 350.418 3.727 10 0 FHAEMM Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2N2CCCC[C@@H]2C)cc1 ZINC000226255901 132250340 /nfs/dbraw/zinc/25/03/40/132250340.db2.gz ROGYZVSIKJWMSF-HNNXBMFYSA-N -1 1 359.495 3.757 10 0 FHAEMM O=S(=O)(c1cc(F)cc(F)c1)c1cnc2c(F)c(Cl)ccc2c1[O-] ZINC000015829429 571353057 /nfs/dbraw/zinc/35/30/57/571353057.db2.gz BHAWSUSZHIBQRC-UHFFFAOYSA-N -1 1 373.739 3.844 10 0 FHAEMM O=S(=O)([N-]c1cccc(-c2cn3ccccc3n2)c1)c1ccc(F)cc1 ZINC000000903316 206843708 /nfs/dbraw/zinc/84/37/08/206843708.db2.gz WULNAVLFNMTPFQ-UHFFFAOYSA-N -1 1 367.405 3.941 10 0 FHAEMM COc1cccc(Cn2c(C)c(CNCc3ccco3)c(C(=O)[O-])c2C)c1 ZINC000008932926 207252497 /nfs/dbraw/zinc/25/24/97/207252497.db2.gz GYWUPTQUHCBNQY-UHFFFAOYSA-N -1 1 368.433 3.743 10 0 FHAEMM Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2N2CCC(C)CC2)cc1 ZINC000226255926 132250501 /nfs/dbraw/zinc/25/05/01/132250501.db2.gz MOKAXVMUBSYSFP-UHFFFAOYSA-N -1 1 359.495 3.614 10 0 FHAEMM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F ZINC000044136339 208310696 /nfs/dbraw/zinc/31/06/96/208310696.db2.gz GSEIXNCKLHONCZ-OAHLLOKOSA-N -1 1 365.307 3.541 10 0 in-vitro FHAEMM CC(C)(C)C(=O)Oc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000077312534 571277773 /nfs/dbraw/zinc/27/77/73/571277773.db2.gz OFLNOIUVXLNRNT-UHFFFAOYSA-N -1 1 354.358 3.823 10 0 in-vitro FHAEMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)CC3)cc1 ZINC000226862153 209369374 /nfs/dbraw/zinc/36/93/74/209369374.db2.gz FFDMKMIQFAQLCD-UHFFFAOYSA-N -1 1 366.442 3.698 10 0 FHAEMM O=C(Nc1cccc(F)c1)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000040177001 208242375 /nfs/dbraw/zinc/24/23/75/208242375.db2.gz IINGYPLLDZOCEZ-UHFFFAOYSA-N -1 1 350.271 3.938 10 0 FHAEMM CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)[O-])cc1 ZINC000039952737 208213116 /nfs/dbraw/zinc/21/31/16/208213116.db2.gz MEZNVJQBGKITQH-KRWDZBQOSA-N -1 1 362.470 3.606 10 0 FHAEMM CSCC[C@@H](NC(=O)c1c([O-])cccc1F)c1nc2ccccc2[nH]1 ZINC000185551934 567848508 /nfs/dbraw/zinc/84/85/08/567848508.db2.gz QRYKIZZSIWIXIY-CQSZACIVSA-N -1 1 359.426 3.632 10 0 FHAEMM Cc1ccc(S(=O)(=O)[N-]c2cc3sc(N)nc3c(Cl)c2)cc1 ZINC000226314587 209367344 /nfs/dbraw/zinc/36/73/44/209367344.db2.gz RAHUZWFPYJUGTH-UHFFFAOYSA-N -1 1 353.856 3.641 10 0 FHAEMM Cc1ccn2cc(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)nc2n1 ZINC000009572137 207277446 /nfs/dbraw/zinc/27/74/46/207277446.db2.gz VKMGYRYQQUILLX-UHFFFAOYSA-N -1 1 364.430 3.506 10 0 FHAEMM COc1c([C@H]2COc3cc([O-])cc(O)c3C2=O)ccc(O)c1CC=C(C)C ZINC000000899911 560179410 /nfs/dbraw/zinc/17/94/10/560179410.db2.gz AALISTBXLBQUEH-OAHLLOKOSA-N -1 1 370.401 3.680 10 0 biogenic,in-vitro FHAEMM CC(C)=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O ZINC000014728353 560225294 /nfs/dbraw/zinc/22/52/94/560225294.db2.gz UIFXCAYUHZVWHR-SFHVURJKSA-N -1 1 356.374 3.855 10 0 in-vitro FHAEMM CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000007708396 207203613 /nfs/dbraw/zinc/20/36/13/207203613.db2.gz WQUBWHDFPGPUJL-UHFFFAOYSA-N -1 1 372.490 3.912 10 0 FHAEMM Cc1ccc(Br)cc1[N-]S(=O)(=O)c1ccnc(Cl)c1 ZINC000038008757 208195770 /nfs/dbraw/zinc/19/57/70/208195770.db2.gz URCROWYRUXSHRE-UHFFFAOYSA-N -1 1 361.648 3.607 10 0 FHAEMM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F ZINC000044136336 208311318 /nfs/dbraw/zinc/31/13/18/208311318.db2.gz GSEIXNCKLHONCZ-HNNXBMFYSA-N -1 1 365.307 3.541 10 0 in-vitro FHAEMM COc1cc([O-])cc2c1C(=O)[C@@H](c1cc(O)c3c(c1)C=CC(C)(C)O3)CO2 ZINC000015262014 560229933 /nfs/dbraw/zinc/22/99/33/560229933.db2.gz OTJMSWBNEUNNEW-CQSZACIVSA-N -1 1 368.385 3.650 10 0 biogenic,in-vitro FHAEMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)CC3)c1 ZINC000226861377 209369031 /nfs/dbraw/zinc/36/90/31/209369031.db2.gz XWYHXIDXTPJHSF-UHFFFAOYSA-N -1 1 351.427 3.942 10 0 FHAEMM O=C(C(Cn1nnc2ccccc21)=C([O-])c1ccccc1)c1ccccc1 ZINC000100001064 209207076 /nfs/dbraw/zinc/20/70/76/209207076.db2.gz ATKYLWONPYGSPO-UHFFFAOYSA-N -1 1 355.397 3.813 10 0 FHAEMM Nc1n[nH]c2cccc(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c12 ZINC000035324135 208121708 /nfs/dbraw/zinc/12/17/08/208121708.db2.gz JEZDURDPMARJKQ-UHFFFAOYSA-N -1 1 364.430 3.613 10 0 FHAEMM Cc1cc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(C)c1 ZINC000226860825 209369172 /nfs/dbraw/zinc/36/91/72/209369172.db2.gz CNQVODXGPHGDKD-UHFFFAOYSA-N -1 1 353.827 3.764 10 0 FHAEMM COc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(C=O)o3)cc2)c1 ZINC000226318490 209366984 /nfs/dbraw/zinc/36/69/84/209366984.db2.gz UQOKNXKDOUCBPP-UHFFFAOYSA-N -1 1 357.387 3.569 10 0 FHAEMM O=C(Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1ccccc1Cl ZINC000038206468 208200406 /nfs/dbraw/zinc/20/04/06/208200406.db2.gz FYKKHVHOXSGRIR-ZROIWOOFSA-N -1 1 359.790 3.883 10 0 FHAEMM CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)[O-])cc1 ZINC000039952743 208213988 /nfs/dbraw/zinc/21/39/88/208213988.db2.gz MEZNVJQBGKITQH-QGZVFWFLSA-N -1 1 362.470 3.606 10 0 FHAEMM O=C([O-])c1ccc2c(c1)nc(C1CCCCC1)n2CCCN1CCOCC1 ZINC000040405932 208252063 /nfs/dbraw/zinc/25/20/63/208252063.db2.gz DVBQJTTWTYAGIF-UHFFFAOYSA-N -1 1 371.481 3.505 10 0 FHAEMM COc1ccc(-c2nnc([N-]c3nc(O)c(-c4ccccc4)s3)o2)cc1 ZINC000033895818 210246730 /nfs/dbraw/zinc/24/67/30/210246730.db2.gz DCHXXIJNUIESNV-CQSZACIVSA-N -1 1 366.402 3.528 10 0 FHAEMM Cc1cc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(F)c(F)c3)c2)n[nH]1 ZINC000021917507 211329922 /nfs/dbraw/zinc/32/99/22/211329922.db2.gz FRWBPLVFCHHNDO-UHFFFAOYSA-N -1 1 363.389 3.773 10 0 FHAEMM CCN(CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C(C)(C)C)C2 ZINC000020342365 211277028 /nfs/dbraw/zinc/27/70/28/211277028.db2.gz CCCMCUNHMFMBEZ-LBPRGKRZSA-N -1 1 366.527 3.878 10 0 FHAEMM CCN1CCc2c(sc(NC(=O)/C=C/c3ccc(F)cc3)c2C(=O)[O-])C1 ZINC000020335628 211274681 /nfs/dbraw/zinc/27/46/81/211274681.db2.gz YOVBTAMCGOGKOJ-VMPITWQZSA-N -1 1 374.437 3.615 10 0 FHAEMM CCOC(=O)c1nc2cc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2[n-]1 ZINC000261507382 210222141 /nfs/dbraw/zinc/22/21/41/210222141.db2.gz HYMKJLZRDUHTPV-UHFFFAOYSA-N -1 1 373.453 3.854 10 0 FHAEMM CCOC(=O)c1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2[n-]1 ZINC000261507382 210222144 /nfs/dbraw/zinc/22/21/44/210222144.db2.gz HYMKJLZRDUHTPV-UHFFFAOYSA-N -1 1 373.453 3.854 10 0 FHAEMM CCCOc1ccc(-c2nc(CN3CCC(C(=O)[O-])CC3)c(C)o2)cc1 ZINC000032918813 571060218 /nfs/dbraw/zinc/06/02/18/571060218.db2.gz ACOXSFLKRHDYNZ-UHFFFAOYSA-N -1 1 358.438 3.735 10 0 FHAEMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)cc1C ZINC000006779252 571246033 /nfs/dbraw/zinc/24/60/33/571246033.db2.gz JEQCOFHDCLZAKD-GFCCVEGCSA-N -1 1 362.476 3.537 10 0 FHAEMM COc1ccc2c(oc(C)c2C(=O)c2cc(OC)c(OC)c(OC)c2)c1[O-] ZINC000043171710 211788253 /nfs/dbraw/zinc/78/82/53/211788253.db2.gz RADMJHVVIZTENA-UHFFFAOYSA-N -1 1 372.373 3.712 10 0 FHAEMM CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)[O-])C1 ZINC000020335599 211275190 /nfs/dbraw/zinc/27/51/90/211275190.db2.gz FCBBSLDQYKXQSY-UHFFFAOYSA-N -1 1 364.854 3.730 10 0 FHAEMM O=C([O-])[C@H]1Cc2ccc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1 ZINC000016082857 211155523 /nfs/dbraw/zinc/15/55/23/211155523.db2.gz YDYAJGDUVCPVFK-MRXNPFEDSA-N -1 1 353.315 3.856 10 0 FHAEMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CC[C@@H](Cc2ccccc2)O3)S1 ZINC000005933617 210232179 /nfs/dbraw/zinc/23/21/79/210232179.db2.gz MVDXXGIBARMXSA-WMZOPIPTSA-N -1 1 353.443 3.517 10 0 in-man FHAEMM CCN1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)[O-])C1 ZINC000020335594 211275602 /nfs/dbraw/zinc/27/56/02/211275602.db2.gz VGMMDXWRDDYALN-UHFFFAOYSA-N -1 1 364.854 3.730 10 0 FHAEMM O=C([O-])c1c(-c2ccccc2)csc1NC(=O)CN1CCCCCC1 ZINC000020342511 211276791 /nfs/dbraw/zinc/27/67/91/211276791.db2.gz XDVHUBKZYITUBQ-UHFFFAOYSA-N -1 1 358.463 3.928 10 0 FHAEMM O=C1c2n[n-]c(-c3ccco3)c2[C@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336158 222115689 /nfs/dbraw/zinc/11/56/89/222115689.db2.gz CNGRJNQQGZQVSL-INIZCTEOSA-N -1 1 364.386 3.582 10 0 FHAEMM O=C(c1ccc(Cl)c(Cl)c1)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650483 222340652 /nfs/dbraw/zinc/34/06/52/222340652.db2.gz OEPIULRYPFPLDL-UHFFFAOYSA-N -1 1 351.214 3.681 10 0 FHAEMM O=C(c1cc(Cl)ccc1Cl)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650497 222340993 /nfs/dbraw/zinc/34/09/93/222340993.db2.gz BABWTRGXYQKPPK-UHFFFAOYSA-N -1 1 351.214 3.681 10 0 FHAEMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2 ZINC000003630060 560189022 /nfs/dbraw/zinc/18/90/22/560189022.db2.gz QMYILUYFNCCEPY-QGZVFWFLSA-N -1 1 356.374 3.724 10 0 biogenic,in-vitro FHAEMM CSCC[C@H](NC(=O)c1c([O-])cccc1F)c1nc2ccccc2[nH]1 ZINC000185551914 567848570 /nfs/dbraw/zinc/84/85/70/567848570.db2.gz QRYKIZZSIWIXIY-AWEZNQCLSA-N -1 1 359.426 3.632 10 0 FHAEMM O=S(=O)([N-]Nc1ccccc1)c1cc(Cl)c(Cl)cc1Cl ZINC000226856026 570612190 /nfs/dbraw/zinc/61/21/90/570612190.db2.gz NJJUKKDNEMRICY-UHFFFAOYSA-N -1 1 351.642 3.952 10 0 FHAEMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@H](C)C(C)C)cc2)c1C ZINC000017056361 211174887 /nfs/dbraw/zinc/17/48/87/211174887.db2.gz LTDCZNBMISTUIH-INIZCTEOSA-N -1 1 374.506 3.879 10 0 FHAEMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1C ZINC000006779248 571246053 /nfs/dbraw/zinc/24/60/53/571246053.db2.gz JEQCOFHDCLZAKD-LBPRGKRZSA-N -1 1 362.476 3.537 10 0 FHAEMM COc1ccc(-c2nnc([N-]c3nc(O)c(-c4ccccc4)s3)o2)cc1 ZINC000033895817 210244807 /nfs/dbraw/zinc/24/48/07/210244807.db2.gz DCHXXIJNUIESNV-AWEZNQCLSA-N -1 1 366.402 3.528 10 0 FHAEMM Cc1cc(=O)[nH]c(-c2ccc(C[N@H+]3CCCC[C@H]3c3nccs3)cc2)n1 ZINC000023505524 210158625 /nfs/dbraw/zinc/15/86/25/210158625.db2.gz GOBMGRGNVJZZMG-KRWDZBQOSA-N -1 1 366.490 3.929 10 0 FHAEMM Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2N2CCCC[C@H]2C)cc1 ZINC000226255913 132250571 /nfs/dbraw/zinc/25/05/71/132250571.db2.gz ROGYZVSIKJWMSF-OAHLLOKOSA-N -1 1 359.495 3.757 10 0 FHAEMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1 ZINC000006779227 571246046 /nfs/dbraw/zinc/24/60/46/571246046.db2.gz MFWZSAPNQJDQLH-GFCCVEGCSA-N -1 1 362.476 3.537 10 0 FHAEMM O=C(c1ccc(Cl)cc1Cl)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650490 222341432 /nfs/dbraw/zinc/34/14/32/222341432.db2.gz HZSAJURVKFPCHK-UHFFFAOYSA-N -1 1 351.214 3.681 10 0 FHAEMM O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003881297 560191250 /nfs/dbraw/zinc/19/12/50/560191250.db2.gz RJHNBUSUTIBPME-UHFFFAOYSA-N -1 1 352.220 3.554 10 0 in-vitro FHAEMM COc1cc(=O)c2c([O-])c3c(oc-2c1)-c1ccc(O)cc1OC(C)(C)CC3 ZINC000013416070 571701598 /nfs/dbraw/zinc/70/15/98/571701598.db2.gz LRBWGBCDUCRXLG-UHFFFAOYSA-N -1 1 368.385 3.983 10 0 endogenous,in-man FHAEMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 ZINC000006779218 571246076 /nfs/dbraw/zinc/24/60/76/571246076.db2.gz MFWZSAPNQJDQLH-LBPRGKRZSA-N -1 1 362.476 3.537 10 0 FHAEMM COc1c([C@@H]2COc3cc([O-])cc(O)c3C2=O)ccc(O)c1CC=C(C)C ZINC000000899912 219337992 /nfs/dbraw/zinc/33/79/92/219337992.db2.gz AALISTBXLBQUEH-HNNXBMFYSA-N -1 1 370.401 3.680 10 0 in-vitro FHAEMM CCN(CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C(C)(C)C)C2 ZINC000020342368 220324550 /nfs/dbraw/zinc/32/45/50/220324550.db2.gz CCCMCUNHMFMBEZ-GFCCVEGCSA-N -1 1 366.527 3.878 10 0 FHAEMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cn1nc(C)cc1C ZINC000096507817 222123047 /nfs/dbraw/zinc/12/30/47/222123047.db2.gz PDBJMZFTLPTQRN-NVNXTCNLSA-N -1 1 359.476 3.886 10 0 FHAEMM O=C1[N-]C(=S)NC1=Cc1ccc(Sc2ccc(Cl)cc2)s1 ZINC000103698433 222341427 /nfs/dbraw/zinc/34/14/27/222341427.db2.gz AHISAACCZNGCND-XFFZJAGNSA-N -1 1 352.893 3.898 10 0 FHAEMM CCN1CCc2c(sc(NC(=O)c3ccc(C)c(C)c3)c2C(=O)[O-])C1 ZINC000020335559 220321845 /nfs/dbraw/zinc/32/18/45/220321845.db2.gz RDWGGCOEICDOQT-UHFFFAOYSA-N -1 1 358.463 3.693 10 0 FHAEMM O=c1[n-]c(N2CCCCC2)nc2ncn(-c3ccc(Cl)cc3)c(=S)c12 ZINC000072450484 136148324 /nfs/dbraw/zinc/14/83/24/136148324.db2.gz UUGBYWIEZHCIEQ-UHFFFAOYSA-N -1 1 373.869 3.894 10 0 FHAEMM CCCCN1Cc2cc(C(=O)c3cc(CC)ccc3[O-])cnc2NC1=O ZINC000009644652 263361841 /nfs/dbraw/zinc/36/18/41/263361841.db2.gz IJTZLNGUWMTZHB-UHFFFAOYSA-N -1 1 353.422 3.728 10 0 FHAEMM CC(C)c1ccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[nH]c2=S)cc1 ZINC000100090931 222235502 /nfs/dbraw/zinc/23/55/02/222235502.db2.gz CKMXBOWEVDJZNR-UHFFFAOYSA-N -1 1 354.431 3.555 10 0 FHAEMM O=c1[n-]c(N2CCCCC2)nc2ncn(-c3ccccc3Cl)c(=S)c12 ZINC000072450542 136148318 /nfs/dbraw/zinc/14/83/18/136148318.db2.gz OXFMQYQBGBCWCS-UHFFFAOYSA-N -1 1 373.869 3.894 10 0 FHAEMM Cc1ccc([N-]S(=O)(=O)c2ccnc(Cl)c2)cc1Br ZINC000104053695 222349051 /nfs/dbraw/zinc/34/90/51/222349051.db2.gz WHYBNSIHFMCNCL-UHFFFAOYSA-N -1 1 361.648 3.607 10 0 FHAEMM Oc1ccc(Br)cc1C=Cn1c(=S)[n-]nc1C(F)(F)F ZINC000334163052 223133581 /nfs/dbraw/zinc/13/35/81/223133581.db2.gz VINVMXMMLRJFMP-ONEGZZNKSA-N -1 1 366.162 3.682 10 0 FHAEMM O=S(=O)(c1ccc(F)cc1)c1cnc2c(F)c(Cl)ccc2c1[O-] ZINC000021657597 220362638 /nfs/dbraw/zinc/36/26/38/220362638.db2.gz NOMUHUUCOCLVPP-UHFFFAOYSA-N -1 1 355.749 3.705 10 0 FHAEMM O=C1c2n[n-]c(-c3ccco3)c2[C@@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336157 222115863 /nfs/dbraw/zinc/11/58/63/222115863.db2.gz CNGRJNQQGZQVSL-MRXNPFEDSA-N -1 1 364.386 3.582 10 0 FHAEMM C[C@@H]1CCC[C@H](C)N1CC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000020342054 220321755 /nfs/dbraw/zinc/32/17/55/220321755.db2.gz LHMJMYPLFUSWMS-TXEJJXNPSA-N -1 1 350.484 3.527 10 0 FHAEMM C[C@@H]1CCc2c(sc(NC(=O)CN3[C@@H](C)CCC[C@@H]3C)c2C(=O)[O-])C1 ZINC000020342219 220324593 /nfs/dbraw/zinc/32/45/93/220324593.db2.gz QESLCRNWZURVSS-AGIUHOORSA-N -1 1 364.511 3.773 10 0 FHAEMM