smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1sc(CNc2cccc(-c3nnn[n-]3)c2)cc1Br ZINC000227799969 944626815 /nfs/dbraw/zinc/62/68/15/944626815.db2.gz ARMJRSGLGAVRFJ-UHFFFAOYSA-N -1 3 350.245 3.611 10 0 FHAEHM Cc1sc(CNc2cccc(-c3nn[n-]n3)c2)cc1Br ZINC000227799969 944626819 /nfs/dbraw/zinc/62/68/19/944626819.db2.gz ARMJRSGLGAVRFJ-UHFFFAOYSA-N -1 3 350.245 3.611 10 0 FHAEHM COc1cccc2c(=O)c(C(=O)Nc3cccc(C(F)(F)F)c3)c[n-]c12 ZINC000039962874 205048168 /nfs/dbraw/zinc/04/81/68/205048168.db2.gz LTHWLMAGBMFPEQ-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM COc1ccc(C(=O)Nc2cc(C)c([O-])c(Br)c2)cc1OC ZINC000226242752 206119342 /nfs/dbraw/zinc/11/93/42/206119342.db2.gz LRJTWEKFWUSYQE-UHFFFAOYSA-N -1 3 366.211 3.733 10 0 FHAEHM O=c1[n-]c(-c2ccc(CN3CCC[C@H]3c3ccccn3)cc2)nc2c1CCC2 ZINC000019841579 206334208 /nfs/dbraw/zinc/33/42/08/206334208.db2.gz QKDCMUXGMNYRIG-NRFANRHFSA-N -1 3 372.472 3.658 10 0 FHAEHM O=C(Nc1ccc(F)cc1)c1c[n-]c2cc(C(F)(F)F)ccc2c1=O ZINC000041055846 205087150 /nfs/dbraw/zinc/08/71/50/205087150.db2.gz IQEHFWSNLXEPMP-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM O=C(Nc1ccc(F)cc1)c1cnc2cc(C(F)(F)F)ccc2c1[O-] ZINC000041055846 205087153 /nfs/dbraw/zinc/08/71/53/205087153.db2.gz IQEHFWSNLXEPMP-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM CCCCCCOc1c(Br)cc([C@@H](N)C(=O)[O-])cc1OC ZINC000004227618 204128199 /nfs/dbraw/zinc/12/81/99/204128199.db2.gz LLLJYJTYIFBIFZ-CYBMUJFWSA-N -1 3 360.248 3.501 10 0 FHAEHM C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1Cl)c1ccco1 ZINC000007703574 204302529 /nfs/dbraw/zinc/30/25/29/204302529.db2.gz PAHIIRWZNIUKRD-QMMMGPOBSA-N -1 3 364.648 3.735 10 0 FHAEHM COc1cccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)c1 ZINC000041055848 205087803 /nfs/dbraw/zinc/08/78/03/205087803.db2.gz JCFJFPGXTXKYDY-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM COc1cccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])c1 ZINC000041055848 205087808 /nfs/dbraw/zinc/08/78/08/205087808.db2.gz JCFJFPGXTXKYDY-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM COc1ccc(-n2ncc3c2nc(SCc2ccccc2)[n-]c3=O)cc1 ZINC000009521971 204371866 /nfs/dbraw/zinc/37/18/66/204371866.db2.gz TUGSYDDRBMKPSA-UHFFFAOYSA-N -1 3 364.430 3.822 10 0 FHAEHM COc1ccc(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)cc1OC ZINC000040359355 205066882 /nfs/dbraw/zinc/06/68/82/205066882.db2.gz VDZOMISKTFAJFB-UHFFFAOYSA-N -1 3 372.808 3.759 10 0 FHAEHM COC(=O)c1ccc(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)cc1 ZINC000040359307 205066976 /nfs/dbraw/zinc/06/69/76/205066976.db2.gz MKSJJCDIJZOCNS-UHFFFAOYSA-N -1 3 370.792 3.529 10 0 FHAEHM O=C(Nc1ccccc1C(F)(F)F)c1c[n-]c2c(F)cccc2c1=O ZINC000041055688 205087064 /nfs/dbraw/zinc/08/70/64/205087064.db2.gz HCZLHLSRAAMWJS-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM O=C(Nc1ccccc1C(F)(F)F)c1cnc2c(F)cccc2c1[O-] ZINC000041055688 205087068 /nfs/dbraw/zinc/08/70/68/205087068.db2.gz HCZLHLSRAAMWJS-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM CCOC(=O)c1cccc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)c1 ZINC000041056100 205087760 /nfs/dbraw/zinc/08/77/60/205087760.db2.gz CHJAFQWVNHZCGU-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM CCOC(=O)c1cccc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])c1 ZINC000041056100 205087764 /nfs/dbraw/zinc/08/77/64/205087764.db2.gz CHJAFQWVNHZCGU-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1Cl)C(C)C ZINC000042596051 205097785 /nfs/dbraw/zinc/09/77/85/205097785.db2.gz ZVHFNJRBCRMURH-LLVKDONJSA-N -1 3 354.697 3.815 10 0 FHAEHM O=C(CCCSc1ccc(Cl)cc1)Nc1cccc2c1C(=O)[N-]C2=O ZINC000009910538 204385711 /nfs/dbraw/zinc/38/57/11/204385711.db2.gz CNAOIJACZHVAMA-UHFFFAOYSA-N -1 3 374.849 3.735 10 0 FHAEHM CCN(CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2)C(C)(C)C ZINC000020342158 204721764 /nfs/dbraw/zinc/72/17/64/204721764.db2.gz MFSWCHMGNHOEBS-NSHDSACASA-N -1 3 352.500 3.630 10 0 FHAEHM COc1ccc2[n-]cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1 ZINC000039962781 205047776 /nfs/dbraw/zinc/04/77/76/205047776.db2.gz MAKMXKOOSLMFNO-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM COc1ccc2[n-]cc(C(=O)Nc3ccc(Br)cc3)c(=O)c2c1 ZINC000039962747 205047866 /nfs/dbraw/zinc/04/78/66/205047866.db2.gz DXEMZVKQIMNTEH-UHFFFAOYSA-N -1 3 373.206 3.552 10 0 FHAEHM O=C(Nc1ccc(F)cc1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000040177000 205061412 /nfs/dbraw/zinc/06/14/12/205061412.db2.gz SMTUYMDUNLWWMS-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM O=C(Nc1ccccc1F)c1c[n-]c2cc(C(F)(F)F)ccc2c1=O ZINC000041055842 205087078 /nfs/dbraw/zinc/08/70/78/205087078.db2.gz NMBILRHEGGSEOV-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM O=C(Nc1ccccc1F)c1cnc2cc(C(F)(F)F)ccc2c1[O-] ZINC000041055842 205087081 /nfs/dbraw/zinc/08/70/81/205087081.db2.gz NMBILRHEGGSEOV-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM CN(Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[n-]2)cc1)Cc1cccnc1 ZINC000019885475 523197204 /nfs/dbraw/zinc/19/72/04/523197204.db2.gz OTZLWLVRAWFEET-UHFFFAOYSA-N -1 3 374.366 3.895 10 0 FHAEHM CN(C)CCOc1c(Br)cc(C(C)(C)C)cc1/C=C/C(=O)[O-] ZINC000053993943 205195996 /nfs/dbraw/zinc/19/59/96/205195996.db2.gz BHRXKRBYDQOABT-VOTSOKGWSA-N -1 3 370.287 3.785 10 0 FHAEHM COc1cccc2c(=O)c(C(=O)Nc3ccccc3Br)c[n-]c12 ZINC000039962878 205047805 /nfs/dbraw/zinc/04/78/05/205047805.db2.gz SKCLCDVIZFNBBJ-UHFFFAOYSA-N -1 3 373.206 3.552 10 0 FHAEHM CC(=O)Nc1ccc(Cl)c(NC(=O)c2c[n-]c3c(F)cccc3c2=O)c1 ZINC000041055741 205087098 /nfs/dbraw/zinc/08/70/98/205087098.db2.gz MLFMAVZTQCMDCT-UHFFFAOYSA-N -1 3 373.771 3.531 10 0 FHAEHM CC(=O)Nc1ccc(Cl)c(NC(=O)c2cnc3c(F)cccc3c2[O-])c1 ZINC000041055741 205087101 /nfs/dbraw/zinc/08/71/01/205087101.db2.gz MLFMAVZTQCMDCT-UHFFFAOYSA-N -1 3 373.771 3.531 10 0 FHAEHM Cc1cc([N-]c2ncnc(Oc3ccc(Br)cc3)c2N)no1 ZINC000040681185 205075717 /nfs/dbraw/zinc/07/57/17/205075717.db2.gz SFMRTVGXHAMTFZ-UHFFFAOYSA-N -1 3 362.187 3.654 10 0 FHAEHM CC(C)c1cc(Br)c(OCCN(C)C)c(/C=C/C(=O)[O-])c1 ZINC000053993948 205196218 /nfs/dbraw/zinc/19/62/18/205196218.db2.gz KXTBKCHFIIRPRM-AATRIKPKSA-N -1 3 356.260 3.611 10 0 FHAEHM COc1cc([C@@H](N)C(=O)[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000004227582 204128378 /nfs/dbraw/zinc/12/83/78/204128378.db2.gz TZTKIXACIRUPSW-OAHLLOKOSA-N -1 3 356.205 3.665 10 0 FHAEHM CC(=O)Cc1nsc([N-]C(=O)c2cc(-c3ccc(C)cc3)oc2C)n1 ZINC000040178780 205061952 /nfs/dbraw/zinc/06/19/52/205061952.db2.gz UQPURXZCXWVUSG-UHFFFAOYSA-N -1 3 355.419 3.799 10 0 FHAEHM Cc1nn(Cc2ccc(C)cc2)c(C)c1[N-]S(=O)(=O)Cc1ccccc1 ZINC000014224685 206311006 /nfs/dbraw/zinc/31/10/06/206311006.db2.gz IWVITUBVNRNLMZ-UHFFFAOYSA-N -1 3 369.490 3.799 10 0 FHAEHM Cc1cc(Nc2ncnc([N-]c3nc4c(cccc4C)s3)c2N)no1 ZINC000040681025 208260604 /nfs/dbraw/zinc/26/06/04/208260604.db2.gz QKBZTHFZRDQZAM-UHFFFAOYSA-N -1 3 353.411 3.761 10 0 FHAEHM Nc1c([N-]c2nc3ccccc3s2)ncnc1-n1cnc2ccccc21 ZINC000040761233 208267366 /nfs/dbraw/zinc/26/73/66/208267366.db2.gz LBFUIRCDUVVZAJ-UHFFFAOYSA-N -1 3 359.418 3.751 10 0 FHAEHM CCOC(=O)c1c(C)oc([N-]C(=O)Nc2ccccc2)c1C(=O)OCC ZINC000003136284 570552544 /nfs/dbraw/zinc/55/25/44/570552544.db2.gz WOPHCLJZPCCRKU-UHFFFAOYSA-N -1 3 360.366 3.585 10 0 FHAEHM Cc1cccc(OCC(=O)Nc2cc(C)c([O-])c(Br)c2)c1 ZINC000226243025 209365695 /nfs/dbraw/zinc/36/56/95/209365695.db2.gz DVKWUUALFSGAPV-UHFFFAOYSA-N -1 3 350.212 3.789 10 0 FHAEHM COc1ccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)cc1 ZINC000041055787 208281171 /nfs/dbraw/zinc/28/11/71/208281171.db2.gz XYLBAXYTHQQMFI-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM COc1ccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])cc1 ZINC000041055787 208281175 /nfs/dbraw/zinc/28/11/75/208281175.db2.gz XYLBAXYTHQQMFI-UHFFFAOYSA-N -1 3 362.307 3.808 10 0 FHAEHM O=C(C=C([O-])C=Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 ZINC000005399582 570626276 /nfs/dbraw/zinc/62/62/76/570626276.db2.gz UGQULMUGATUMLN-IZZDOVSWSA-N -1 3 372.218 3.629 10 0 FHAEHM CC(C)(C)C(=O)Oc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000077312534 571277774 /nfs/dbraw/zinc/27/77/74/571277774.db2.gz OFLNOIUVXLNRNT-UHFFFAOYSA-N -1 3 354.358 3.823 10 0 in-vitro FHAEHM CC(=O)c1cc(I)c(OCc2ccccc2)cc1[O-] ZINC000098180852 209206498 /nfs/dbraw/zinc/20/64/98/209206498.db2.gz ICBWBHXIIIJUFF-UHFFFAOYSA-N -1 3 368.170 3.778 10 0 FHAEHM O=C(c1cccc(Cl)c1)[C@@H](O)Nc1cc(Cl)c2cccnc2c1[O-] ZINC000017969247 220220513 /nfs/dbraw/zinc/22/05/13/220220513.db2.gz OLLGOQSVEFYUEE-QGZVFWFLSA-N -1 3 363.200 3.860 10 0 FHAEHM CCCCCCOc1c(Br)cc([C@H](N)C(=O)[O-])cc1OC ZINC000004227617 207008257 /nfs/dbraw/zinc/00/82/57/207008257.db2.gz LLLJYJTYIFBIFZ-ZDUSSCGKSA-N -1 3 360.248 3.501 10 0 FHAEHM O=C(Nc1cccc(F)c1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000040177001 208242378 /nfs/dbraw/zinc/24/23/78/208242378.db2.gz IINGYPLLDZOCEZ-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM COc1cccc2c(=O)c(C(=O)Nc3nc4ccc(F)cc4s3)c[n-]c12 ZINC000039962888 208214596 /nfs/dbraw/zinc/21/45/96/208214596.db2.gz YHAGXKQQNQFMLP-UHFFFAOYSA-N -1 3 369.377 3.538 10 0 FHAEHM COc1cccc2c(=O)c(C(=O)Nc3cccc(Br)c3)c[n-]c12 ZINC000039962842 208214759 /nfs/dbraw/zinc/21/47/59/208214759.db2.gz BCLRGFOONRIYGL-UHFFFAOYSA-N -1 3 373.206 3.552 10 0 FHAEHM COc1ccc2nc([N-]c3ncnc(N4CCCCCC4)c3N)sc2c1 ZINC000040725564 208264822 /nfs/dbraw/zinc/26/48/22/208264822.db2.gz SAMWLEVIPVMWAB-UHFFFAOYSA-N -1 3 370.482 3.801 10 0 FHAEHM Cc1ccc2cccc(Oc3ncnc([N-]c4nccs4)c3N)c2n1 ZINC000040752294 208268356 /nfs/dbraw/zinc/26/83/56/208268356.db2.gz YKMPVRCLZFNTLA-UHFFFAOYSA-N -1 3 350.407 3.908 10 0 FHAEHM Cc1cc(C)n(-c2ncnc([N-]c3nc4ccc(C)cc4s3)c2N)n1 ZINC000040783648 208270212 /nfs/dbraw/zinc/27/02/12/208270212.db2.gz KWQDQMFYFZNTPS-UHFFFAOYSA-N -1 3 351.439 3.523 10 0 FHAEHM CCOC(=O)c1ccc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)cc1 ZINC000041055949 208280443 /nfs/dbraw/zinc/28/04/43/208280443.db2.gz GGRKOHSLADLZOE-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM CCOC(=O)c1ccc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])cc1 ZINC000041055949 208280447 /nfs/dbraw/zinc/28/04/47/208280447.db2.gz GGRKOHSLADLZOE-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM O=C(NCCc1ccccc1)c1c[n-]c2c(cccc2C(F)(F)F)c1=O ZINC000040177025 208242475 /nfs/dbraw/zinc/24/24/75/208242475.db2.gz VOQFHWBXPQLICP-UHFFFAOYSA-N -1 3 360.335 3.519 10 0 FHAEHM O=C(NCCc1ccccc1)c1cnc2c(cccc2C(F)(F)F)c1[O-] ZINC000040177025 208242482 /nfs/dbraw/zinc/24/24/82/208242482.db2.gz VOQFHWBXPQLICP-UHFFFAOYSA-N -1 3 360.335 3.519 10 0 FHAEHM COc1ccc2[n-]cc(C(=O)Nc3cccc(Br)c3)c(=O)c2c1 ZINC000039962751 208213053 /nfs/dbraw/zinc/21/30/53/208213053.db2.gz VKQMSPGGFJVKJJ-UHFFFAOYSA-N -1 3 373.206 3.552 10 0 FHAEHM O=C(Nc1ccc(C(F)(F)F)cc1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055703 208279669 /nfs/dbraw/zinc/27/96/69/208279669.db2.gz YNADGVDAPLYGLC-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2c(F)cccc2c1[O-] ZINC000041055703 208279672 /nfs/dbraw/zinc/27/96/72/208279672.db2.gz YNADGVDAPLYGLC-UHFFFAOYSA-N -1 3 350.271 3.938 10 0 FHAEHM CCc1ccc([O-])c(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(C(C)C)no3)C2)c1 ZINC000328607745 571324120 /nfs/dbraw/zinc/32/41/20/571324120.db2.gz WXJLEHJKZDBEGZ-QVKFZJNVSA-N -1 3 369.465 3.655 10 0 FHAEHM O=C(Nc1ccc(Br)cc1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055620 208281038 /nfs/dbraw/zinc/28/10/38/208281038.db2.gz AAHADVHAQZBFTH-UHFFFAOYSA-N -1 3 361.170 3.682 10 0 FHAEHM O=C(Nc1ccc(Br)cc1)c1cnc2c(F)cccc2c1[O-] ZINC000041055620 208281042 /nfs/dbraw/zinc/28/10/42/208281042.db2.gz AAHADVHAQZBFTH-UHFFFAOYSA-N -1 3 361.170 3.682 10 0 FHAEHM COc1cc([C@H](N)C(=O)[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000004227581 207007353 /nfs/dbraw/zinc/00/73/53/207007353.db2.gz TZTKIXACIRUPSW-HNNXBMFYSA-N -1 3 356.205 3.665 10 0 FHAEHM CCOC(=O)c1ccc(NC(=O)c2c[n-]c3c(Cl)cccc3c2=O)cc1 ZINC000032605877 208033967 /nfs/dbraw/zinc/03/39/67/208033967.db2.gz FXGRCYQSQZTWNV-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM CCOC(=O)c1ccc(NC(=O)c2cnc3c(Cl)cccc3c2[O-])cc1 ZINC000032605877 208033970 /nfs/dbraw/zinc/03/39/70/208033970.db2.gz FXGRCYQSQZTWNV-UHFFFAOYSA-N -1 3 370.792 3.611 10 0 FHAEHM Cc1cc(C)n(-c2ncnc([N-]c3nc4c(cccc4C)s3)c2N)n1 ZINC000040783554 208271243 /nfs/dbraw/zinc/27/12/43/208271243.db2.gz XGTVJDLWAMWORC-UHFFFAOYSA-N -1 3 351.439 3.523 10 0 FHAEHM Cc1ccccc1OCC(=O)Nc1cc(C)c([O-])c(Br)c1 ZINC000226243012 209366065 /nfs/dbraw/zinc/36/60/65/209366065.db2.gz QJAJQPRHNWBXFB-UHFFFAOYSA-N -1 3 350.212 3.789 10 0 FHAEHM O=C(Nc1ccnc2ccc(F)cc21)c1cnc2cc(F)cc(F)c2c1[O-] ZINC000032608272 208033270 /nfs/dbraw/zinc/03/32/70/208033270.db2.gz CDMNCVHYMXQXHM-UHFFFAOYSA-N -1 3 369.302 3.746 10 0 FHAEHM Cc1cc(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)c2cc(F)ccc2n1 ZINC000032607122 208034338 /nfs/dbraw/zinc/03/43/38/208034338.db2.gz QKIOKUITMCIGLA-UHFFFAOYSA-N -1 3 365.339 3.915 10 0 FHAEHM Cc1cc(NC(=O)c2cnc3ccc(F)cc3c2[O-])c2cc(F)ccc2n1 ZINC000032607122 208034344 /nfs/dbraw/zinc/03/43/44/208034344.db2.gz QKIOKUITMCIGLA-UHFFFAOYSA-N -1 3 365.339 3.915 10 0 FHAEHM Cc1ccc([N-]S(=O)(=O)c2ccnc(Cl)c2)c(Br)c1 ZINC000038008483 208195732 /nfs/dbraw/zinc/19/57/32/208195732.db2.gz OCQFCDPHNZMPQJ-UHFFFAOYSA-N -1 3 361.648 3.607 10 0 FHAEHM Nc1c([N-]c2nccs2)ncnc1Nc1ccc(Br)cc1 ZINC000040780799 208270919 /nfs/dbraw/zinc/27/09/19/208270919.db2.gz OUCLSWRKSGGGJM-UHFFFAOYSA-N -1 3 363.244 3.765 10 0 FHAEHM O=c1[n-]c(-c2ccc(Cl)cc2)c(CN2CCN(c3ccccc3)CC2)o1 ZINC000026377290 132377909 /nfs/dbraw/zinc/37/79/09/132377909.db2.gz DXIGFCNFNIJASA-UHFFFAOYSA-N -1 3 369.852 3.611 10 0 FHAEHM CC(F)(F)c1n[n-]c(I)c1-c1ccccc1F ZINC000675076025 571272596 /nfs/dbraw/zinc/27/25/96/571272596.db2.gz IRYBPKHCPPWUFL-UHFFFAOYSA-N -1 3 352.097 3.932 10 0 FHAEHM CC(F)(F)c1[n-]nc(I)c1-c1ccccc1F ZINC000675076025 571272597 /nfs/dbraw/zinc/27/25/97/571272597.db2.gz IRYBPKHCPPWUFL-UHFFFAOYSA-N -1 3 352.097 3.932 10 0 FHAEHM COc1ccc(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)c(OC)c1 ZINC000040359373 208248503 /nfs/dbraw/zinc/24/85/03/208248503.db2.gz VKOSEFYYVLFAPK-UHFFFAOYSA-N -1 3 372.808 3.759 10 0 FHAEHM CCCO[C@@H]1CCCN(Cc2ccccc2-c2nc(C(C)C)cc(=O)[n-]2)C1 ZINC000048159235 208389590 /nfs/dbraw/zinc/38/95/90/208389590.db2.gz CCSNGTUGGGADML-GOSISDBHSA-N -1 3 369.509 3.951 10 0 FHAEHM COc1cccc(-c2cc(=O)[n-]c(NCc3ccc(F)c(Cl)c3)n2)c1 ZINC000057341709 263412066 /nfs/dbraw/zinc/41/20/66/263412066.db2.gz OBLROQPFVZDVCT-UHFFFAOYSA-N -1 3 359.788 3.850 10 0 FHAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Br)cc3)n2)c1 ZINC000057341441 210208296 /nfs/dbraw/zinc/20/82/96/210208296.db2.gz IDWNZSRBFWDNQK-UHFFFAOYSA-N -1 3 372.222 3.952 10 0 FHAEHM O=S(=O)(Cc1ccccc1)[N-]c1cnn(Cc2ccc(Cl)cc2)c1 ZINC000014222173 220116492 /nfs/dbraw/zinc/11/64/92/220116492.db2.gz NYAWECQVNFWERT-UHFFFAOYSA-N -1 3 361.854 3.527 10 0 FHAEHM CC(C)Cc1cc(=O)[n-]c(-c2ccccc2CN2CCCC(F)(F)C2)n1 ZINC000023379667 211388237 /nfs/dbraw/zinc/38/82/37/211388237.db2.gz XLBBIVXGZZIDFO-UHFFFAOYSA-N -1 3 361.436 3.867 10 0 FHAEHM CN(Cc1ccoc1)Cc1ccccc1-c1nc(C(C)(C)C)cc(=O)[n-]1 ZINC000023380204 211385818 /nfs/dbraw/zinc/38/58/18/211385818.db2.gz JIVSAECNAXPYLV-UHFFFAOYSA-N -1 3 351.450 3.959 10 0 FHAEHM O=C([O-])c1ccc2nc3c(c(N4CCN(c5ccccc5)CC4)c2c1)CCC3 ZINC000004226630 132386506 /nfs/dbraw/zinc/38/65/06/132386506.db2.gz XLFBWGHWPDEEON-UHFFFAOYSA-N -1 3 373.456 3.748 10 0 FHAEHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)c(C)c1 ZINC000012198889 132853967 /nfs/dbraw/zinc/85/39/67/132853967.db2.gz VRKLEPMOXJGTGN-UHFFFAOYSA-N -1 3 358.463 3.621 10 0 FHAEHM COc1cc(CCCCCc2ccccc2)c2c(c1OC)[N-]C(=O)C2=O ZINC000001531431 210227515 /nfs/dbraw/zinc/22/75/15/210227515.db2.gz YRBBTNSJJXHMPP-UHFFFAOYSA-N -1 3 353.418 3.794 10 0 biogenic,in-vitro FHAEHM Cc1nn(Cc2ccccc2C)c(C)c1[N-]S(=O)(=O)Cc1ccccc1 ZINC000014222432 220116515 /nfs/dbraw/zinc/11/65/15/220116515.db2.gz DJMMZLVBLPWOEJ-UHFFFAOYSA-N -1 3 369.490 3.799 10 0 FHAEHM O=C(Nc1cccc(Br)c1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055628 211767460 /nfs/dbraw/zinc/76/74/60/211767460.db2.gz QMZWVIUFWTUDFC-UHFFFAOYSA-N -1 3 361.170 3.682 10 0 FHAEHM O=C(Nc1cccc(Br)c1)c1cnc2c(F)cccc2c1[O-] ZINC000041055628 211767462 /nfs/dbraw/zinc/76/74/62/211767462.db2.gz QMZWVIUFWTUDFC-UHFFFAOYSA-N -1 3 361.170 3.682 10 0 FHAEHM CCOc1ccc(-n2c(COc3ccccc3OC)n[n-]c2=S)cc1 ZINC000033883170 211612997 /nfs/dbraw/zinc/61/29/97/211612997.db2.gz KAPSLFSVTQLWNY-UHFFFAOYSA-N -1 3 357.435 3.542 10 0 FHAEHM C[C@@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(Br)s1 ZINC000038001830 211344049 /nfs/dbraw/zinc/34/40/49/211344049.db2.gz QFMOXRBBPRFODW-SSDOTTSWSA-N -1 3 351.225 3.567 10 0 FHAEHM O=C([O-])[C@@H]1c2nc[nH]c2CCN1Cc1cccc2c3ccccc3sc21 ZINC000072463469 571198042 /nfs/dbraw/zinc/19/80/42/571198042.db2.gz HVTOPOFHHJFALB-SFHVURJKSA-N -1 3 363.442 3.962 10 0 FHAEHM O=C([O-])[C@H]1c2nc[nH]c2CCN1Cc1cccc2c3ccccc3sc21 ZINC000072463468 571198074 /nfs/dbraw/zinc/19/80/74/571198074.db2.gz HVTOPOFHHJFALB-GOSISDBHSA-N -1 3 363.442 3.962 10 0 FHAEHM Cc1cc(NC(=O)COc2ccccc2F)cc(Br)c1[O-] ZINC000226243334 571276024 /nfs/dbraw/zinc/27/60/24/571276024.db2.gz RPQJXKYGTJESJV-UHFFFAOYSA-N -1 3 354.175 3.620 10 0 FHAEHM C=Cc1cccc(CN2CCC(C(=O)[O-])(n3ccc(C(C)C)n3)CC2)c1 ZINC000072477808 210065843 /nfs/dbraw/zinc/06/58/43/210065843.db2.gz IKSZMCBLUAVERC-UHFFFAOYSA-N -1 3 353.466 3.725 10 0 FHAEHM Cc1c(=O)[n-]c(-c2ccc(CN3CCSCC3)cc2)nc1C(F)(F)F ZINC000020774725 211295438 /nfs/dbraw/zinc/29/54/38/211295438.db2.gz RWFBLQNKLRGHTJ-UHFFFAOYSA-N -1 3 369.412 3.725 10 0 FHAEHM CCN(CC)[C@H](C)C[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000071972332 221391598 /nfs/dbraw/zinc/39/15/98/221391598.db2.gz LDOKKZCMACUSRU-SECBINFHSA-N -1 3 373.733 3.655 10 0 FHAEHM N=C(NC(=O)c1cc(Br)ccc1[O-])NC1CCCCCCC1 ZINC000004486592 570591969 /nfs/dbraw/zinc/59/19/69/570591969.db2.gz XASFXOAXTXQOTQ-UHFFFAOYSA-N -1 3 368.275 3.522 10 0 FHAEHM C[C@@H](Nc1cccc(-c2nnn[n-]2)c1)c1ccc(Br)s1 ZINC000038003036 211342658 /nfs/dbraw/zinc/34/26/58/211342658.db2.gz HHWGGFGQULQAHL-MRVPVSSYSA-N -1 3 350.245 3.864 10 0 FHAEHM C[C@@H](Nc1cccc(-c2nn[n-]n2)c1)c1ccc(Br)s1 ZINC000038003036 211342662 /nfs/dbraw/zinc/34/26/62/211342662.db2.gz HHWGGFGQULQAHL-MRVPVSSYSA-N -1 3 350.245 3.864 10 0 FHAEHM COc1cc(OC)cc(C(=O)Nc2cc(C)c([O-])c(Br)c2)c1 ZINC000226242792 571276097 /nfs/dbraw/zinc/27/60/97/571276097.db2.gz OWUDILGQSPDXFU-UHFFFAOYSA-N -1 3 366.211 3.733 10 0 FHAEHM COc1ccc(OC)c(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)c1 ZINC000040359361 211741356 /nfs/dbraw/zinc/74/13/56/211741356.db2.gz PTGJWRAPEZEIOB-UHFFFAOYSA-N -1 3 372.808 3.759 10 0 FHAEHM CCc1ccc([N-]S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)cc1 ZINC000012198906 536190189 /nfs/dbraw/zinc/19/01/89/536190189.db2.gz YYQVTGAFGPMYDR-UHFFFAOYSA-N -1 3 358.463 3.567 10 0 FHAEHM Cc1cc(NC(=S)NC(=O)c2cccs2)cc(Br)c1[O-] ZINC000226244302 571276104 /nfs/dbraw/zinc/27/61/04/571276104.db2.gz MVXMPRZGMDBOSE-UHFFFAOYSA-N -1 3 371.281 3.651 10 0 FHAEHM O=C([O-])[C@H]1CN(Cc2ccc(Br)cc2)CC12CCCCC2 ZINC000008698632 210796367 /nfs/dbraw/zinc/79/63/67/210796367.db2.gz JEOZUKGUSMZJIB-OAHLLOKOSA-N -1 3 352.272 3.916 10 0 FHAEHM O=S(=O)(c1ccc(-c2cc([O-])cc(C(F)(F)F)c2)cc1)N1CCCC1 ZINC000065344468 221201552 /nfs/dbraw/zinc/20/15/52/221201552.db2.gz BXANQIGIKGNQRL-UHFFFAOYSA-N -1 3 371.380 3.863 10 0 FHAEHM Cc1cc(=O)[n-]c(-c2ccc(CN3CCCC[C@H]3c3nccs3)cc2)n1 ZINC000023505524 210158630 /nfs/dbraw/zinc/15/86/30/210158630.db2.gz GOBMGRGNVJZZMG-KRWDZBQOSA-N -1 3 366.490 3.929 10 0 FHAEHM O=C(c1c[n-]c2cc(C(F)(F)F)ccc2c1=O)N1CCc2ccccc21 ZINC000041055824 211768141 /nfs/dbraw/zinc/76/81/41/211768141.db2.gz BQTWVTQOWIDNFY-UHFFFAOYSA-N -1 3 358.319 3.750 10 0 FHAEHM O=C(c1cnc2cc(C(F)(F)F)ccc2c1[O-])N1CCc2ccccc21 ZINC000041055824 211768145 /nfs/dbraw/zinc/76/81/45/211768145.db2.gz BQTWVTQOWIDNFY-UHFFFAOYSA-N -1 3 358.319 3.750 10 0 FHAEHM COc1ccc(C(=O)N[C@@H](C)c2ccccc2Br)c([O-])c1 ZINC000017964395 211189155 /nfs/dbraw/zinc/18/91/55/211189155.db2.gz HNBOWGOVOPYWPE-JTQLQIEISA-N -1 3 350.212 3.654 10 0 FHAEHM COc1ccc2nc([N-]c3ncnc(N4CCC(C)CC4)c3N)sc2c1 ZINC000040732959 136120265 /nfs/dbraw/zinc/12/02/65/136120265.db2.gz IJBNWRMYVNTGGE-UHFFFAOYSA-N -1 3 370.482 3.657 10 0 FHAEHM CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1Cl)C(C)C ZINC000042596047 211779379 /nfs/dbraw/zinc/77/93/79/211779379.db2.gz ZVHFNJRBCRMURH-NSHDSACASA-N -1 3 354.697 3.815 10 0 FHAEHM Cc1ccc2nc([N-]c3ncnc(N4CCC(C)CC4)c3N)sc2c1 ZINC000040732935 136120325 /nfs/dbraw/zinc/12/03/25/136120325.db2.gz RPYOQYVUXCVUKV-UHFFFAOYSA-N -1 3 354.483 3.957 10 0 FHAEHM Cc1cccc2sc([N-]c3ncnc(N4CCC(C)CC4)c3N)nc21 ZINC000040732932 136120329 /nfs/dbraw/zinc/12/03/29/136120329.db2.gz VSNDORQABJQWGR-UHFFFAOYSA-N -1 3 354.483 3.957 10 0 FHAEHM CCCCS(=O)(=O)[N-]c1cnn(Cc2ccc(Cl)cc2Cl)c1 ZINC000014224622 220117350 /nfs/dbraw/zinc/11/73/50/220117350.db2.gz QNXXUELRNWDPFQ-UHFFFAOYSA-N -1 3 362.282 3.780 10 0 FHAEHM CN(Cc1ccoc1)Cc1ccc(-c2nc3c(c(=O)[n-]2)CSC3)cc1 ZINC000020780750 523476425 /nfs/dbraw/zinc/47/64/25/523476425.db2.gz XWTTVHXYGPIOQE-UHFFFAOYSA-N -1 3 353.447 3.821 10 0 FHAEHM O=c1[n-]c(-c2ccc(CN3CCC[C@@H]3c3ccccn3)cc2)nc2c1CCC2 ZINC000019841575 220300860 /nfs/dbraw/zinc/30/08/60/220300860.db2.gz QKDCMUXGMNYRIG-OAQYLSRUSA-N -1 3 372.472 3.658 10 0 FHAEHM C[C@H]1CCc2c(sc(NC(=O)CN(C)C3CCCCC3)c2C(=O)[O-])C1 ZINC000020342265 220324056 /nfs/dbraw/zinc/32/40/56/220324056.db2.gz CFAMCLNBEPWQPV-LBPRGKRZSA-N -1 3 364.511 3.774 10 0 FHAEHM CCCO[C@H]1CCCN(Cc2ccccc2-c2nc(C(C)C)cc(=O)[n-]2)C1 ZINC000048159237 221000826 /nfs/dbraw/zinc/00/08/26/221000826.db2.gz CCSNGTUGGGADML-SFHVURJKSA-N -1 3 369.509 3.951 10 0 FHAEHM COc1ccc(C(=O)N[C@H](C)c2ccccc2Br)c([O-])c1 ZINC000017964397 220220196 /nfs/dbraw/zinc/22/01/96/220220196.db2.gz HNBOWGOVOPYWPE-SNVBAGLBSA-N -1 3 350.212 3.654 10 0 FHAEHM O=c1c2sccc2[n-]c(=S)n1C1CCN(Cc2ccccc2)CC1 ZINC000070460342 221332787 /nfs/dbraw/zinc/33/27/87/221332787.db2.gz UEUBGCIDAIRVPF-UHFFFAOYSA-N -1 3 357.504 3.584 10 0 FHAEHM N=C(N)N(c1nc(C(F)(F)F)cc(=O)[n-]1)c1cccc(Cl)c1Cl ZINC000098090901 222229420 /nfs/dbraw/zinc/22/94/20/222229420.db2.gz HVMZBDNMGYFHGY-UHFFFAOYSA-N -1 3 366.130 3.539 10 0 FHAEHM O=C(c1ccccc1[O-])N1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1 ZINC000328607773 571324097 /nfs/dbraw/zinc/32/40/97/571324097.db2.gz XAYSCIOJDNYRPJ-MRXNPFEDSA-N -1 3 367.380 3.949 10 0 FHAEHM Cc1cc(NC(=S)NC(=O)c2ccccc2)cc(Br)c1[O-] ZINC000226243551 222883551 /nfs/dbraw/zinc/88/35/51/222883551.db2.gz LJKYYXRERLHSIL-UHFFFAOYSA-N -1 3 365.252 3.590 10 0 FHAEHM COc1ccc2[n-]cc(C(=O)Nc3cc(C)nc4ccc(C)cc43)c(=O)c2c1 ZINC000039962814 220867530 /nfs/dbraw/zinc/86/75/30/220867530.db2.gz AJIAXHQGOUXEBT-UHFFFAOYSA-N -1 3 373.412 3.954 10 0 FHAEHM O=C(c1ccccc1[O-])N1CCCC[C@H]1c1nnc(-c2ccccc2F)o1 ZINC000328607772 571324106 /nfs/dbraw/zinc/32/41/06/571324106.db2.gz XAYSCIOJDNYRPJ-INIZCTEOSA-N -1 3 367.380 3.949 10 0 FHAEHM COc1cc2c(c([O-])c1CC=C(C)C)C(=O)[C@@H](c1ccc(O)cc1O)CO2 ZINC000005854487 291077432 /nfs/dbraw/zinc/07/74/32/291077432.db2.gz PDKHNRSRVURSHL-OAHLLOKOSA-N -1 3 370.401 3.680 10 0 biogenic,in-vitro FHAEHM O=c1cc(-c2ccccc2)nc(-c2ccccc2CN2CCSCC2)[n-]1 ZINC000048345592 221008606 /nfs/dbraw/zinc/00/86/06/221008606.db2.gz NSTCYDJFLLOHTG-UHFFFAOYSA-N -1 3 363.486 3.653 10 0 FHAEHM Cc1ccc(OCC(=O)Nc2cc(C)c([O-])c(Br)c2)cc1 ZINC000226243036 571276071 /nfs/dbraw/zinc/27/60/71/571276071.db2.gz NLGWVJXEWQHOIT-UHFFFAOYSA-N -1 3 350.212 3.789 10 0 FHAEHM CCCN(CCC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2 ZINC000020342210 220322790 /nfs/dbraw/zinc/32/27/90/220322790.db2.gz QQEZQFJGWJNBTL-GFCCVEGCSA-N -1 3 352.500 3.632 10 0 FHAEHM O=S(=O)(c1ccc(-c2cc([O-])cc(Cl)c2)cc1)N1CCCCC1 ZINC000065343727 221200836 /nfs/dbraw/zinc/20/08/36/221200836.db2.gz PAOFDHYNNLJVQB-UHFFFAOYSA-N -1 3 351.855 3.887 10 0 FHAEHM C[C@@H](NCc1nc(=O)c2sccc2[n-]1)c1cccc(Br)c1 ZINC000038012510 263399180 /nfs/dbraw/zinc/39/91/80/263399180.db2.gz YEGLPBKJLNBRSM-SECBINFHSA-N -1 3 364.268 3.598 10 0 FHAEHM