smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[nH]c(C(=O)[O-])c2CNCc1ccc(Cl)cc1 ZINC000006894390 201703948 /nfs/dbraw/zinc/70/39/48/201703948.db2.gz JYRBDLFEWCPPQF-UHFFFAOYSA-N -1 3 344.798 3.818 50 0 EHAAHM Cc1ccccc1NC(=O)[C@H](C)Sc1n[n-]c(-c2cccs2)n1 ZINC000023972317 202109558 /nfs/dbraw/zinc/10/95/58/202109558.db2.gz JAXYEWWCALWPML-NSHDSACASA-N -1 3 344.465 3.961 50 0 EHAAHM C[C@@H](Oc1ccccc1F)C(=O)[N-]c1cc(-c2ccccc2)no1 ZINC000027664437 202159537 /nfs/dbraw/zinc/15/95/37/202159537.db2.gz JVKLWVIISKBCNP-GFCCVEGCSA-N -1 3 326.327 3.887 50 0 EHAAHM Cc1nc(-c2ccccc2)nc2sc3c([n-]c(=S)nc3N)c21 ZINC000028444082 202171922 /nfs/dbraw/zinc/17/19/22/202171922.db2.gz AIBFRCPGNUMVOC-UHFFFAOYSA-N -1 3 325.422 3.855 50 0 EHAAHM CC(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000000187828 201357994 /nfs/dbraw/zinc/35/79/94/201357994.db2.gz CSVSRMZSIDQBRX-RBUKOAKNSA-N -1 3 334.419 3.980 50 0 biogenic EHAAHM O=C(Nc1cccc(C(F)(F)F)c1)C(=S)[N-]Cc1ccccc1 ZINC000000031471 206211564 /nfs/dbraw/zinc/21/15/64/206211564.db2.gz GUGJLVSDFGWLCE-UHFFFAOYSA-N -1 3 338.354 3.761 50 0 EHAAHM Fc1cc(CSc2n[n-]c(-c3cccs3)n2)c2c(c1)COCO2 ZINC000012937997 207265531 /nfs/dbraw/zinc/26/55/31/207265531.db2.gz HQXDSFLGEFUQMC-UHFFFAOYSA-N -1 3 349.412 3.831 50 0 EHAAHM Cc1nc([C@@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)cc(=O)[n-]1 ZINC000299792001 258097571 /nfs/dbraw/zinc/09/75/71/258097571.db2.gz DUXKLNHAQDLDFI-GFCCVEGCSA-N -1 3 346.818 3.556 50 0 EHAAHM C[C@@H]1CCN(CCOc2ccccc2C(=O)[O-])[C@@H]1c1cccc(F)c1 ZINC000183928045 534034286 /nfs/dbraw/zinc/03/42/86/534034286.db2.gz UXBOGAVHVWLMKS-KUHUBIRLSA-N -1 3 343.398 3.986 50 0 EHAAHM Cc1cccc(C(=O)N2NC3=C(CCCCC3)[C@]2([O-])C(F)(F)F)c1 ZINC000000079277 563218308 /nfs/dbraw/zinc/21/83/08/563218308.db2.gz MXYFQCPBKRXFOP-CJNGLKHVSA-N -1 3 340.345 3.638 50 0 EHAAHM CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1 ZINC000000081534 563218534 /nfs/dbraw/zinc/21/85/34/563218534.db2.gz AOWMFWYYRBEUTR-CQSZACIVSA-N -1 3 348.752 3.839 50 0 EHAAHM O=C(c1ccccc1Cl)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000000196573 563257913 /nfs/dbraw/zinc/25/79/13/563257913.db2.gz VFRCJZKXIMFQMA-YGRLFVJLSA-N -1 3 346.736 3.593 50 0 EHAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000000248917 563266505 /nfs/dbraw/zinc/26/65/05/563266505.db2.gz HCBISMVKMHHQML-UHFFFAOYSA-N -1 3 325.380 3.964 50 0 EHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1C ZINC000000470559 563330813 /nfs/dbraw/zinc/33/08/13/563330813.db2.gz CZHJHRNRUKJPPL-UHFFFAOYSA-N -1 3 327.405 3.958 50 0 EHAAHM CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)[C@]2([O-])C(F)(F)F ZINC000002601326 563444440 /nfs/dbraw/zinc/44/44/40/563444440.db2.gz RVNOANDLZIIFHB-INIZCTEOSA-N -1 3 330.346 3.951 50 0 in-vitro EHAAHM CCCCN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000002815955 563452322 /nfs/dbraw/zinc/45/23/22/563452322.db2.gz WMDSDQJQFQKNHI-WQLSENKSSA-N -1 3 341.816 3.891 50 0 EHAAHM CCCCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002856758 563456421 /nfs/dbraw/zinc/45/64/21/563456421.db2.gz IPUPGHIDCAORTO-UHFFFAOYSA-N -1 3 347.436 3.601 50 0 EHAAHM CCCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c([O-])cc1O ZINC000004555681 563505277 /nfs/dbraw/zinc/50/52/77/563505277.db2.gz RPXJSZKQTKJXBU-UHFFFAOYSA-N -1 3 338.363 3.836 50 0 EHAAHM Cc1ccc(OCc2nc(C(=O)Nc3ccccc3[O-])cs2)cc1 ZINC000014226516 563752490 /nfs/dbraw/zinc/75/24/90/563752490.db2.gz VBYXBNCZKMSNOF-UHFFFAOYSA-N -1 3 340.404 3.988 50 0 EHAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000016101098 563803609 /nfs/dbraw/zinc/80/36/09/563803609.db2.gz VOVPSLCQKFPAKW-UHFFFAOYSA-N -1 3 345.342 3.905 50 0 EHAAHM CCc1c(C)sc2[nH]c(=S)n(-c3ccc(C)cc3[O-])c(=O)c12 ZINC000017068450 563832385 /nfs/dbraw/zinc/83/23/85/563832385.db2.gz RCBGSRLDYNOBRR-UHFFFAOYSA-N -1 3 332.450 3.621 50 0 EHAAHM O=S(=O)([N-][C@@H](c1ccccc1)C1CC1)c1ccc(Cl)cc1F ZINC000010677577 563858746 /nfs/dbraw/zinc/85/87/46/563858746.db2.gz RQHYTPRUIFYBEU-INIZCTEOSA-N -1 3 339.819 3.909 50 0 EHAAHM Cc1nc(-c2c([O-])cccc2O)n(-c2ccc(C(F)(F)F)cc2)n1 ZINC000065375654 563958922 /nfs/dbraw/zinc/95/89/22/563958922.db2.gz YXKLOWFOFUHGBB-UHFFFAOYSA-N -1 3 335.285 3.673 50 0 EHAAHM CCc1ccc(-c2c(-c3ccccc3)ncn2CCCc2nnn[n-]2)o1 ZINC000065536105 563962000 /nfs/dbraw/zinc/96/20/00/563962000.db2.gz QGPWNVNLDVPVBG-UHFFFAOYSA-N -1 3 348.410 3.518 50 0 EHAAHM CCc1ccc(-c2c(-c3ccccc3)ncn2CCCc2nn[n-]n2)o1 ZINC000065536105 563962002 /nfs/dbraw/zinc/96/20/02/563962002.db2.gz QGPWNVNLDVPVBG-UHFFFAOYSA-N -1 3 348.410 3.518 50 0 EHAAHM COc1ccc2oc(=O)c(-c3nc4cc(Cl)ccc4[n-]3)cc2c1 ZINC000004719538 563966044 /nfs/dbraw/zinc/96/60/44/563966044.db2.gz NRQMVILPRNARHS-UHFFFAOYSA-N -1 3 326.739 3.998 50 0 EHAAHM COc1ccc2oc(=O)c(-c3nc4ccc(Cl)cc4[n-]3)cc2c1 ZINC000004719538 563966045 /nfs/dbraw/zinc/96/60/45/563966045.db2.gz NRQMVILPRNARHS-UHFFFAOYSA-N -1 3 326.739 3.998 50 0 EHAAHM O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccccc1[O-] ZINC000011679909 563986715 /nfs/dbraw/zinc/98/67/15/563986715.db2.gz SKFZUTOPKAZZNP-UHFFFAOYSA-N -1 3 326.327 3.758 50 0 EHAAHM COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)Nc2c([O-])cccc2Cl)c1 ZINC000408518025 563992898 /nfs/dbraw/zinc/99/28/98/563992898.db2.gz SBWZJPDNIKWTSI-WCQYABFASA-N -1 3 347.798 3.805 50 0 EHAAHM CC(C)c1ccc(OCC(=O)[N-]c2onc3c2C[C@H](C)CC3)cc1 ZINC000011915454 563995488 /nfs/dbraw/zinc/99/54/88/563995488.db2.gz DTQNRYMYXFGZQV-CYBMUJFWSA-N -1 3 328.412 3.940 50 0 EHAAHM Cc1noc(-c2ccccc2C(=O)Nc2ccc(Cl)cc2[O-])n1 ZINC000179637456 564002440 /nfs/dbraw/zinc/00/24/40/564002440.db2.gz RWCOOIVILSWPOD-UHFFFAOYSA-N -1 3 329.743 3.656 50 0 EHAAHM CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(F)cc1 ZINC000017861103 564013176 /nfs/dbraw/zinc/01/31/76/564013176.db2.gz WWLYDDGGYKJMEK-ZUZCIYMTSA-N -1 3 349.431 3.864 50 0 EHAAHM O=C(NCCc1cc(F)cc(F)c1)c1cc([O-])ccc1C(F)(F)F ZINC000189298012 564014992 /nfs/dbraw/zinc/01/49/92/564014992.db2.gz WJJBWUWOEFTNFP-UHFFFAOYSA-N -1 3 345.267 3.662 50 0 EHAAHM COc1ccc(C(=O)N(C)Cc2csc3ccccc23)c([O-])c1 ZINC000047181973 564025873 /nfs/dbraw/zinc/02/58/73/564025873.db2.gz MCGYCYPQGUHAFC-UHFFFAOYSA-N -1 3 327.405 3.888 50 0 EHAAHM C[C@H](CN(C)Cc1cnn(C2CCCC2)c1-c1ccccc1)C(=O)[O-] ZINC000263396573 564056316 /nfs/dbraw/zinc/05/63/16/564056316.db2.gz ZLEOOURZAHFYHG-OAHLLOKOSA-N -1 3 341.455 3.818 50 0 EHAAHM c1csc(-c2nc(SCc3nnc(-c4ccccc4)o3)n[n-]2)c1 ZINC000006035356 564057731 /nfs/dbraw/zinc/05/77/31/564057731.db2.gz OEPZVCLWRTZNLE-UHFFFAOYSA-N -1 3 341.421 3.876 50 0 EHAAHM O=C([N-]c1nnc(-c2ccccc2)o1)c1cc(F)c(F)cc1Cl ZINC000006647303 564095058 /nfs/dbraw/zinc/09/50/58/564095058.db2.gz BGTGXZCPAWSDRD-UHFFFAOYSA-N -1 3 335.697 3.921 50 0 EHAAHM COc1ccc(C(=O)Nc2ccc(C)cc2[O-])cc1Br ZINC000008241982 564163784 /nfs/dbraw/zinc/16/37/84/564163784.db2.gz LIPIYBKRMWEVOE-UHFFFAOYSA-N -1 3 336.185 3.724 50 0 EHAAHM Cc1ccc(NC(=O)c2cc3c(nc4sccn34)s2)c([O-])c1 ZINC000039975612 564167754 /nfs/dbraw/zinc/16/77/54/564167754.db2.gz ZYPBAHPBJZSMFL-UHFFFAOYSA-N -1 3 329.406 3.877 50 0 EHAAHM Cc1ccccc1NC(=O)Cc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000009154982 564170634 /nfs/dbraw/zinc/17/06/34/564170634.db2.gz JZMUJJWXFRQQKY-UHFFFAOYSA-N -1 3 340.404 3.711 50 0 EHAAHM O=C(Nc1ccccc1[O-])c1ccccc1SC[C@H]1CCCO1 ZINC000024840516 202122083 /nfs/dbraw/zinc/12/20/83/202122083.db2.gz YUJIRYMANIDWAL-CYBMUJFWSA-N -1 3 329.421 3.916 50 0 EHAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(-n3cccn3)cc2)c(C)c1 ZINC000024577460 202116674 /nfs/dbraw/zinc/11/66/74/202116674.db2.gz WXYRDWOFWDKYDP-UHFFFAOYSA-N -1 3 341.436 3.598 50 0 EHAAHM CC(C)(CNC(=O)c1cc(Cl)c([O-])c(Cl)c1)N1CCCCC1 ZINC000025516034 202133287 /nfs/dbraw/zinc/13/32/87/202133287.db2.gz OJUHKMMIFDUSKQ-UHFFFAOYSA-N -1 3 345.270 3.693 50 0 EHAAHM O=C(Nc1ncccc1[O-])c1nc(-c2ccccc2)n2c1CCCCC2 ZINC000031603296 202207083 /nfs/dbraw/zinc/20/70/83/202207083.db2.gz WIGHDQBMXITVEL-UHFFFAOYSA-N -1 3 348.406 3.629 50 0 EHAAHM O=C(N[C@H](c1cccs1)C1CCCC1)c1ccc2n[n-]nc2c1 ZINC000032397293 202224000 /nfs/dbraw/zinc/22/40/00/202224000.db2.gz VPTZUPKAKWUTDV-INIZCTEOSA-N -1 3 326.425 3.681 50 0 EHAAHM CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000000304437 201458793 /nfs/dbraw/zinc/45/87/93/201458793.db2.gz QNZBKKZCSRIQLR-CYBMUJFWSA-N -1 3 346.452 3.959 50 0 EHAAHM CCCc1cc(=O)[n-]c(C(=Cc2cncc(Br)c2)CC)n1 ZINC000225719426 242003532 /nfs/dbraw/zinc/00/35/32/242003532.db2.gz JKYXXVOPSHCTIQ-WUXMJOGZSA-N -1 3 348.244 3.831 50 0 EHAAHM CC[C@H](Nc1ccc(OC)c([N-]S(C)(=O)=O)c1)c1ccccc1 ZINC000071902427 203143759 /nfs/dbraw/zinc/14/37/59/203143759.db2.gz JBXNIGIXWNCLJI-HNNXBMFYSA-N -1 3 334.441 3.630 50 0 EHAAHM Cc1nc2ccccc2nc1CN1CC[C@@H](c2ccccc2C(=O)[O-])C1 ZINC000072159268 203176125 /nfs/dbraw/zinc/17/61/25/203176125.db2.gz YUKSIWIYYGUQAK-OAHLLOKOSA-N -1 3 347.418 3.626 50 0 EHAAHM CCCCc1nc(CN2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)c[nH]1 ZINC000072418777 203218212 /nfs/dbraw/zinc/21/82/12/203218212.db2.gz GCDODGIUVYOGMV-INIZCTEOSA-N -1 3 341.455 3.515 50 0 EHAAHM CCCCc1ncc(CN2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)[nH]1 ZINC000072418777 203218214 /nfs/dbraw/zinc/21/82/14/203218214.db2.gz GCDODGIUVYOGMV-INIZCTEOSA-N -1 3 341.455 3.515 50 0 EHAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccc(O)cc2)C1 ZINC000102753451 204048373 /nfs/dbraw/zinc/04/83/73/204048373.db2.gz RDMZOMPKKBARBR-AWEZNQCLSA-N -1 3 326.356 3.647 50 0 EHAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2cccc(O)c2)C1 ZINC000102752281 204048975 /nfs/dbraw/zinc/04/89/75/204048975.db2.gz KJHKHWQRYSKYAK-CQSZACIVSA-N -1 3 326.356 3.647 50 0 EHAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1ccc(Cl)s1 ZINC000002637625 563444692 /nfs/dbraw/zinc/44/46/92/563444692.db2.gz VFNBZEDINHYULB-GFCCVEGCSA-N -1 3 327.858 3.757 50 0 EHAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000000029424 563211598 /nfs/dbraw/zinc/21/15/98/563211598.db2.gz MBDFSFSHHDHDML-UHFFFAOYSA-N -1 3 331.315 3.515 50 0 EHAAHM Cc1ccccc1C(=O)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000000274633 563270656 /nfs/dbraw/zinc/27/06/56/563270656.db2.gz FZMCVHAGTHYPBR-XJKSGUPXSA-N -1 3 340.345 3.638 50 0 EHAAHM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000000617437 563359185 /nfs/dbraw/zinc/35/91/85/563359185.db2.gz CAFBOXVCEVMEHP-UHFFFAOYSA-N -1 3 333.453 3.929 50 0 EHAAHM CC(=O)Nc1ccc([N-]S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 ZINC000004757069 563510386 /nfs/dbraw/zinc/51/03/86/563510386.db2.gz LUHORGBHVBZLRZ-UHFFFAOYSA-N -1 3 346.452 3.679 50 0 EHAAHM O=C(Nc1ccc(NC(=O)c2ccccc2)c([O-])c1)c1cccs1 ZINC000006703830 563581322 /nfs/dbraw/zinc/58/13/22/563581322.db2.gz FWWJFAQZMLBJBJ-UHFFFAOYSA-N -1 3 338.388 3.958 50 0 EHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1 ZINC000014225354 563751990 /nfs/dbraw/zinc/75/19/90/563751990.db2.gz VQKIAWHMKWEQBH-UHFFFAOYSA-N -1 3 331.315 3.515 50 0 EHAAHM Cc1cc(C)cc(-c2c(-c3ccccc3)ncn2[C@@H](C)c2nnn[n-]2)c1 ZINC000067804569 563962749 /nfs/dbraw/zinc/96/27/49/563962749.db2.gz ZJZAUMQPXASCBK-HNNXBMFYSA-N -1 3 344.422 3.956 50 0 EHAAHM Cc1cc(C)cc(-c2c(-c3ccccc3)ncn2[C@@H](C)c2nn[n-]n2)c1 ZINC000067804569 563962750 /nfs/dbraw/zinc/96/27/50/563962750.db2.gz ZJZAUMQPXASCBK-HNNXBMFYSA-N -1 3 344.422 3.956 50 0 EHAAHM Cc1cc(C)c(-c2c(-c3ccccc3)ncn2Cc2nnn[n-]2)c(C)c1 ZINC000067822122 563962803 /nfs/dbraw/zinc/96/28/03/563962803.db2.gz APCKFKIFLUHSRS-UHFFFAOYSA-N -1 3 344.422 3.704 50 0 EHAAHM Cc1cc(C)c(-c2c(-c3ccccc3)ncn2Cc2nn[n-]n2)c(C)c1 ZINC000067822122 563962804 /nfs/dbraw/zinc/96/28/04/563962804.db2.gz APCKFKIFLUHSRS-UHFFFAOYSA-N -1 3 344.422 3.704 50 0 EHAAHM O=C([O-])C1(Oc2ccc3ccccc3c2)CCN(c2ccncc2)CC1 ZINC000095521493 563977394 /nfs/dbraw/zinc/97/73/94/563977394.db2.gz VAORDVLSXBXLPD-UHFFFAOYSA-N -1 3 348.402 3.737 50 0 EHAAHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1csc(-c2ccco2)n1 ZINC000274843360 564008451 /nfs/dbraw/zinc/00/84/51/564008451.db2.gz PZQMSXBBKYVPGR-UBHSHLNASA-N -1 3 332.425 3.621 50 0 EHAAHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1coc(-c2cccs2)n1 ZINC000274861107 564008458 /nfs/dbraw/zinc/00/84/58/564008458.db2.gz SWROEWVPBGXINX-YUTCNCBUSA-N -1 3 332.425 3.621 50 0 EHAAHM CCN(Cc1ccc(Cl)s1)C(=O)c1c[n-]c2ccccc2c1=O ZINC000046017176 564029178 /nfs/dbraw/zinc/02/91/78/564029178.db2.gz SNQKECPRYUDKRZ-UHFFFAOYSA-N -1 3 346.839 3.905 50 0 EHAAHM C[C@@H](Oc1ccc(CN(C)Cc2ccccc2)cc1Cl)C(=O)[O-] ZINC000222979663 564038655 /nfs/dbraw/zinc/03/86/55/564038655.db2.gz YECZZVYKCMYXLX-CYBMUJFWSA-N -1 3 333.815 3.824 50 0 EHAAHM Cc1ccc([O-])c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 ZINC000012538613 564058523 /nfs/dbraw/zinc/05/85/23/564058523.db2.gz YGMVIAXEZFGKBY-AWEZNQCLSA-N -1 3 335.407 3.597 50 0 EHAAHM CCN(Cc1nc2c3ccccc3oc2c(=O)[n-]1)c1cccc(F)c1 ZINC000053770413 564082904 /nfs/dbraw/zinc/08/29/04/564082904.db2.gz KQTUIYSSLGOGHV-UHFFFAOYSA-N -1 3 337.354 3.835 50 0 EHAAHM CSCC[C@@H](NCc1ccc(-c2c(F)cccc2F)o1)C(=O)[O-] ZINC000170612806 564109878 /nfs/dbraw/zinc/10/98/78/564109878.db2.gz XIRXDPMAVLFBFB-CYBMUJFWSA-N -1 3 341.379 3.521 50 0 EHAAHM CC[C@H]([N-]S(=O)(=O)c1ccccc1F)c1ccc(Cl)s1 ZINC000252498368 564119711 /nfs/dbraw/zinc/11/97/11/564119711.db2.gz RABXNQAZBPUEFW-JTQLQIEISA-N -1 3 333.837 3.970 50 0 EHAAHM O=c1nc(CN2CCCCC2)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000007900834 564124972 /nfs/dbraw/zinc/12/49/72/564124972.db2.gz WMFSCYCPWCJWPH-UHFFFAOYSA-N -1 3 343.427 3.777 50 0 EHAAHM O=C(NCc1ccc([O-])c(F)c1)N(Cc1ccccc1)CC(F)F ZINC000095413517 564139712 /nfs/dbraw/zinc/13/97/12/564139712.db2.gz NMGJVKXDXUNXAH-UHFFFAOYSA-N -1 3 338.329 3.508 50 0 EHAAHM [O-]c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1F ZINC000095976335 564143561 /nfs/dbraw/zinc/14/35/61/564143561.db2.gz ONQCTFYYLQBTFQ-UHFFFAOYSA-N -1 3 325.112 3.976 50 0 EHAAHM [O-]c1ccc(-c2nc3cc(Br)c(F)cc3[nH]2)cc1F ZINC000095976335 564143562 /nfs/dbraw/zinc/14/35/62/564143562.db2.gz ONQCTFYYLQBTFQ-UHFFFAOYSA-N -1 3 325.112 3.976 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cc(Cl)nc2Cl)cc1 ZINC000003667184 564159332 /nfs/dbraw/zinc/15/93/32/564159332.db2.gz XWIBKWYZLHXMHP-UHFFFAOYSA-N -1 3 331.224 3.806 50 0 EHAAHM O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1Cc1cc([O-])cc(C(F)(F)F)c1 ZINC000263532467 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/nfs/dbraw/zinc/08/37/15/564083715.db2.gz CMNOUDBVWGNDTB-LBPRGKRZSA-N -1 3 349.452 3.950 50 0 EHAAHM O=S(=O)([N-]c1ccc(OC(F)F)cc1)c1ccc2c(c1)CCC2 ZINC000007409121 564108072 /nfs/dbraw/zinc/10/80/72/564108072.db2.gz RMNSVMZHAMFUEO-UHFFFAOYSA-N -1 3 339.363 3.578 50 0 EHAAHM Cc1ccc([O-])c(CN(C)[C@@H](c2ccc(F)cc2)c2cccnc2)n1 ZINC000095982892 564143762 /nfs/dbraw/zinc/14/37/62/564143762.db2.gz WSMGQQIGPIMWQJ-FQEVSTJZSA-N -1 3 337.398 3.851 50 0 EHAAHM Cc1cccc2sc(NC(=O)c3cc(C(F)(F)F)n[n-]3)nc21 ZINC000028235178 564150822 /nfs/dbraw/zinc/15/08/22/564150822.db2.gz GPFZGPWMGYWXTN-UHFFFAOYSA-N -1 3 326.303 3.599 50 0 EHAAHM Cc1cccc2sc(NC(=O)c3cc(C(F)(F)F)[n-]n3)nc21 ZINC000028235178 564150823 /nfs/dbraw/zinc/15/08/23/564150823.db2.gz GPFZGPWMGYWXTN-UHFFFAOYSA-N -1 3 326.303 3.599 50 0 EHAAHM O=C(Nc1cccc(C(=O)Nc2ccccc2[O-])c1)c1cccs1 ZINC000009053738 564168691 /nfs/dbraw/zinc/16/86/91/564168691.db2.gz HFTQBSWCDGCABM-UHFFFAOYSA-N -1 3 338.388 3.958 50 0 EHAAHM CO[N-]C(=O)CCc1c2cc(F)ccc2[nH]c1-c1ccc(OC)cc1 ZINC000012937468 201875859 /nfs/dbraw/zinc/87/58/59/201875859.db2.gz WONZNAXWLDODRM-UHFFFAOYSA-N -1 3 342.370 3.593 50 0 EHAAHM CC(C)(C)c1nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2[nH]1 ZINC000071284801 202344368 /nfs/dbraw/zinc/34/43/68/202344368.db2.gz YGIFYJOCSKMWOJ-UHFFFAOYSA-N -1 3 329.425 3.661 50 0 EHAAHM Cn1cc(-c2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)cn1 ZINC000054752000 202673868 /nfs/dbraw/zinc/67/38/68/202673868.db2.gz SUEDQQAXMRBCMD-UHFFFAOYSA-N -1 3 342.811 3.706 50 0 EHAAHM Cc1ncc(-c2ccc(S(=O)(=O)[N-]C3CCCCCC3)s2)o1 ZINC000065003773 202823099 /nfs/dbraw/zinc/82/30/99/202823099.db2.gz VDQAJHYQKBHZIS-UHFFFAOYSA-N -1 3 340.470 3.713 50 0 EHAAHM O=c1[n-]n(C2CCCC2)c2c1[C@H](c1ccc(F)c(F)c1)CC(=O)N2 ZINC000071283910 203090470 /nfs/dbraw/zinc/09/04/70/203090470.db2.gz WZFJGEIMMDPXOZ-NSHDSACASA-N -1 3 333.338 3.693 50 0 EHAAHM O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1Cc1ccccc1 ZINC000071769249 203111788 /nfs/dbraw/zinc/11/17/88/203111788.db2.gz UMYUQJBKBWIWSK-UHFFFAOYSA-N -1 3 342.398 3.682 50 0 EHAAHM Cc1nc(-n2cccc2)sc1C(=O)[N-]c1nnc(C2CCC2)s1 ZINC000072404055 203214428 /nfs/dbraw/zinc/21/44/28/203214428.db2.gz FAEMNCZHIRZKIZ-UHFFFAOYSA-N -1 3 345.453 3.614 50 0 EHAAHM CCCCc1nc(CN2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)c[nH]1 ZINC000072418776 203219058 /nfs/dbraw/zinc/21/90/58/203219058.db2.gz GCDODGIUVYOGMV-MRXNPFEDSA-N -1 3 341.455 3.515 50 0 EHAAHM CCCCc1ncc(CN2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)[nH]1 ZINC000072418776 203219062 /nfs/dbraw/zinc/21/90/62/203219062.db2.gz GCDODGIUVYOGMV-MRXNPFEDSA-N -1 3 341.455 3.515 50 0 EHAAHM COc1cc(CN2CCc3ccccc3C2)cc(Br)c1[O-] ZINC000019537363 212041164 /nfs/dbraw/zinc/04/11/64/212041164.db2.gz QFPABRPUWPYRQZ-UHFFFAOYSA-N -1 3 348.240 3.722 50 0 EHAAHM Cc1nc2ccc(C(=O)N[C@H](C)c3ccc([O-])c(F)c3)cc2nc1C ZINC000095377808 203722280 /nfs/dbraw/zinc/72/22/80/203722280.db2.gz XLYNIDGRNPCXGJ-GFCCVEGCSA-N -1 3 339.370 3.582 50 0 EHAAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccnc4ccccc43)C12 ZINC000102740162 204049562 /nfs/dbraw/zinc/04/95/62/204049562.db2.gz SRRFEIFDBPYEET-INIZCTEOSA-N -1 3 333.351 3.853 50 0 EHAAHM Cc1ccnc(NC(=O)c2cnc3c(cccc3C(F)(F)F)c2[O-])c1 ZINC000012421865 207143989 /nfs/dbraw/zinc/14/39/89/207143989.db2.gz GYWGRTCQSOKPNH-UHFFFAOYSA-N -1 3 347.296 3.915 50 0 EHAAHM Cc1ccc(NC(=O)N2CCC[C@@H](c3cc(=O)[n-]c(C)n3)C2)c(C)c1 ZINC000299796987 258100872 /nfs/dbraw/zinc/10/08/72/258100872.db2.gz PBKQHGPNGNFMDP-OAHLLOKOSA-N -1 3 340.427 3.519 50 0 EHAAHM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(Cl)cc2)N1 ZINC000000186648 563255556 /nfs/dbraw/zinc/25/55/56/563255556.db2.gz PWUCZOIMMZEDLA-HOTGVXAUSA-N -1 3 326.783 3.510 50 0 biogenic,in-vitro EHAAHM O=C(c1ccc(Cl)cc1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000436033 563312858 /nfs/dbraw/zinc/31/28/58/563312858.db2.gz QISJWZAKSAAHGR-BXUZGUMPSA-N -1 3 346.736 3.593 50 0 EHAAHM CC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)c1c[n-]c2ccccc2c1=O ZINC000071914180 563602925 /nfs/dbraw/zinc/60/29/25/563602925.db2.gz UOQIHUOZYXYHQR-KDOFPFPSSA-N -1 3 326.440 3.815 50 0 EHAAHM Cc1cc([N-]C(=O)c2csc(COc3ccc(C)cc3)n2)no1 ZINC000014095728 563740425 /nfs/dbraw/zinc/74/04/25/563740425.db2.gz VHSJQIKLLLMOTA-UHFFFAOYSA-N -1 3 329.381 3.579 50 0 EHAAHM Cc1ccc(C(=O)C2CCN(C(=O)c3cc(C)ccc3[O-])CC2)cc1 ZINC000058289340 563941780 /nfs/dbraw/zinc/94/17/80/563941780.db2.gz IXYGVXYPYGJMRW-UHFFFAOYSA-N -1 3 337.419 3.744 50 0 EHAAHM O=C([O-])[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1coc(-c2cccs2)n1 ZINC000274861101 564008438 /nfs/dbraw/zinc/00/84/38/564008438.db2.gz SWROEWVPBGXINX-BNOWGMLFSA-N -1 3 332.425 3.621 50 0 EHAAHM CCC[C@@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(F)cc1 ZINC000017836167 564013090 /nfs/dbraw/zinc/01/30/90/564013090.db2.gz WWLYDDGGYKJMEK-MEBBXXQBSA-N -1 3 349.431 3.864 50 0 EHAAHM Cc1ccccc1CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000006557043 564092023 /nfs/dbraw/zinc/09/20/23/564092023.db2.gz MCQLJGQXBBLOFX-UHFFFAOYSA-N -1 3 348.431 3.710 50 0 EHAAHM O=S(=O)([N-]C1CCCCCCC1)c1ccc(-c2ccno2)s1 ZINC000065031065 564099745 /nfs/dbraw/zinc/09/97/45/564099745.db2.gz KODAHTHSMOWPDL-UHFFFAOYSA-N -1 3 340.470 3.794 50 0 EHAAHM O=S(=O)([N-]CCCc1ccccc1)c1c(Cl)cccc1Cl ZINC000007376135 564107058 /nfs/dbraw/zinc/10/70/58/564107058.db2.gz XNULSCVKIHGTKF-UHFFFAOYSA-N -1 3 344.263 3.905 50 0 EHAAHM C[C@@H]1CCN(C(=O)COc2cccc(Cl)c2)c2c([O-])cccc21 ZINC000170597393 564109122 /nfs/dbraw/zinc/10/91/22/564109122.db2.gz TWZPSYCNIDICDN-GFCCVEGCSA-N -1 3 331.799 3.965 50 0 EHAAHM O=S(=O)([N-][C@H](c1cccs1)c1ccccc1)c1cccs1 ZINC000007701949 564122099 /nfs/dbraw/zinc/12/20/99/564122099.db2.gz HOIAKRFUYAZUGV-HNNXBMFYSA-N -1 3 335.475 3.878 50 0 EHAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)[C@@H]3Cc4ccccc43)c2)n1 ZINC000390833548 564138828 /nfs/dbraw/zinc/13/88/28/564138828.db2.gz JGEYOWFVWMMFJX-GOSISDBHSA-N -1 3 345.402 3.690 50 0 EHAAHM [O-]c1ccc(Br)c(CNc2cccc(-c3nc[nH]n3)c2)c1 ZINC000095437442 564140448 /nfs/dbraw/zinc/14/04/48/564140448.db2.gz XMUNHDCJXSQDAQ-UHFFFAOYSA-N -1 3 345.200 3.552 50 0 EHAAHM Cc1ccc(C(=O)Nc2ccc(NCc3ccccn3)cc2)c([O-])c1 ZINC000095959524 564142656 /nfs/dbraw/zinc/14/26/56/564142656.db2.gz ZSZPXAJYQODVQM-UHFFFAOYSA-N -1 3 333.391 3.960 50 0 EHAAHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000008133386 564163061 /nfs/dbraw/zinc/16/30/61/564163061.db2.gz PEUHKEUBBHMRFJ-HNNXBMFYSA-N -1 3 349.419 3.545 50 0 EHAAHM CCOc1ccc(Oc2c(C)[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000008742956 564167206 /nfs/dbraw/zinc/16/72/06/564167206.db2.gz FTAMKKMCMPITAD-UHFFFAOYSA-N -1 3 326.352 3.987 50 0 biogenic EHAAHM O=C(Nc1nc(-c2ccco2)cs1)c1cc(-c2ccco2)[n-]n1 ZINC000040111417 564168113 /nfs/dbraw/zinc/16/81/13/564168113.db2.gz YUQISWDEIKOHLW-UHFFFAOYSA-N -1 3 326.337 3.639 50 0 EHAAHM O=C(Nc1nc(-c2ccco2)cs1)c1cc(-c2ccco2)n[n-]1 ZINC000040111417 564168114 /nfs/dbraw/zinc/16/81/14/564168114.db2.gz YUQISWDEIKOHLW-UHFFFAOYSA-N -1 3 326.337 3.639 50 0 EHAAHM COc1ccc(F)cc1-c1csc([N-]C(=O)c2cc(C)no2)n1 ZINC000040535872 564170448 /nfs/dbraw/zinc/17/04/48/564170448.db2.gz UTEWAEOIPYXJEX-UHFFFAOYSA-N -1 3 333.344 3.507 50 0 EHAAHM O=C(Nc1nc2c(s1)CCCC2)c1c[n-]nc1-c1ccc(F)cc1 ZINC000010192404 564175105 /nfs/dbraw/zinc/17/51/05/564175105.db2.gz XYQILJFTFJQVGI-UHFFFAOYSA-N -1 3 342.399 3.803 50 0 EHAAHM CC(C)CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(F)c2)N1 ZINC000003905101 210090406 /nfs/dbraw/zinc/09/04/06/210090406.db2.gz WCWAPTUCSUJMLU-HNNXBMFYSA-N -1 3 346.324 3.715 50 0 EHAAHM O=c1[n-]n(C2CCCC2)c2c1[C@@H](c1ccccc1)SCC(=O)N2 ZINC000005731479 201661728 /nfs/dbraw/zinc/66/17/28/201661728.db2.gz ZQOFWFZKXULQAF-OAHLLOKOSA-N -1 3 329.425 3.716 50 0 EHAAHM Cc1ncsc1C(=O)[N-]c1nnc(C(C)(C)c2ccccc2)s1 ZINC000069820026 203055322 /nfs/dbraw/zinc/05/53/22/203055322.db2.gz IVFRHKVXIYYRRE-UHFFFAOYSA-N -1 3 344.465 3.881 50 0 EHAAHM O=C([N-]c1c(F)cccc1N1CCCC1)c1scnc1Cl ZINC000071889588 203138678 /nfs/dbraw/zinc/13/86/78/203138678.db2.gz OVYCESHIJIBGIE-UHFFFAOYSA-N -1 3 325.796 3.788 50 0 EHAAHM CCOc1ccc([N-]c2nc(-c3cccc(OC)c3OC)no2)cc1 ZINC000071928095 203153168 /nfs/dbraw/zinc/15/31/68/203153168.db2.gz YXDYLQCTGRIRJR-UHFFFAOYSA-N -1 3 341.367 3.896 50 0 EHAAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2CC(C)(C)CC(=O)C21 ZINC000102741936 204049262 /nfs/dbraw/zinc/04/92/62/204049262.db2.gz PPOFBLXTNUIUBZ-OAHLLOKOSA-N -1 3 340.383 3.950 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C)cc1 ZINC000000345111 563287719 /nfs/dbraw/zinc/28/77/19/563287719.db2.gz HGCPAFJZNJRDPK-UHFFFAOYSA-N -1 3 340.242 3.867 50 0 EHAAHM O=S(=O)([N-]CCCc1ccccc1)c1cc(Cl)ccc1Cl ZINC000002767685 563450146 /nfs/dbraw/zinc/45/01/46/563450146.db2.gz WQQIYSRCDXGNCZ-UHFFFAOYSA-N -1 3 344.263 3.905 50 0 EHAAHM CC(C)(C)SCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003170810 563475177 /nfs/dbraw/zinc/47/51/77/563475177.db2.gz XWGAMRQQWPHUKB-UHFFFAOYSA-N -1 3 342.313 3.803 50 0 EHAAHM COc1ccccc1-c1cc(C(=O)Nc2cc(Cl)ccc2[O-])no1 ZINC000003908054 563491356 /nfs/dbraw/zinc/49/13/56/563491356.db2.gz DKOWAJJHHXQQGR-UHFFFAOYSA-N -1 3 344.754 3.962 50 0 EHAAHM Cc1ccc(C(=O)NC(=Cc2cccs2)c2n[nH]c(=S)[n-]2)cc1 ZINC000004828757 563512272 /nfs/dbraw/zinc/51/22/72/563512272.db2.gz OAGOMHMUMJJWBN-LCYFTJDESA-N -1 3 342.449 3.765 50 0 EHAAHM CCOC(=O)c1c(C)oc2c1c([O-])c(OC)cc2CN1CCCCC1 ZINC000005510676 563535789 /nfs/dbraw/zinc/53/57/89/563535789.db2.gz BSOHRPISYMXMSA-UHFFFAOYSA-N -1 3 347.411 3.618 50 0 EHAAHM O=C1OC2(c3ccccc31)c1c([O-])cccc1Oc1cccc(O)c12 ZINC000005738984 563548449 /nfs/dbraw/zinc/54/84/49/563548449.db2.gz UNIOJPOODMRUBQ-UHFFFAOYSA-N -1 3 332.311 3.666 50 0 EHAAHM CCc1ccc(OCc2nnc([N-]C(=O)c3ccco3)s2)cc1 ZINC000008742544 563638770 /nfs/dbraw/zinc/63/87/70/563638770.db2.gz JCTFHCNUKARDBF-UHFFFAOYSA-N -1 3 329.381 3.525 50 0 EHAAHM O=C(Nc1ccccc1C(F)(F)F)c1c(O)nc2ccccc2c1[O-] ZINC000008995685 563641496 /nfs/dbraw/zinc/64/14/96/563641496.db2.gz MXWVXZKBPUZQDX-UHFFFAOYSA-N -1 3 348.280 3.505 50 0 EHAAHM Cc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])[nH]n2)c1 ZINC000012475313 563661874 /nfs/dbraw/zinc/66/18/74/563661874.db2.gz WVNOOGQICZKEHR-UHFFFAOYSA-N -1 3 327.771 3.996 50 0 EHAAHM Cc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])n[nH]2)c1 ZINC000012475313 563661878 /nfs/dbraw/zinc/66/18/78/563661878.db2.gz WVNOOGQICZKEHR-UHFFFAOYSA-N -1 3 327.771 3.996 50 0 EHAAHM O=C(c1ccccc1[O-])N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 ZINC000067678392 563962526 /nfs/dbraw/zinc/96/25/26/563962526.db2.gz OQPDANDJDCZFDB-GHTZIAJQSA-N -1 3 347.414 3.536 50 0 EHAAHM Cc1cnn([C@@H](C)C2CC2)c1NC(=O)c1c[n-]nc1-c1ccccc1 ZINC000067723309 563962549 /nfs/dbraw/zinc/96/25/49/563962549.db2.gz XATPLNFVNVJIJV-ZDUSSCGKSA-N -1 3 335.411 3.805 50 0 EHAAHM O=c1nc(/C=C/c2cc(Br)ccc2[O-])oc2ccccc12 ZINC000004827034 563983400 /nfs/dbraw/zinc/98/34/00/563983400.db2.gz XIFRVLYPZBJIMH-VMPITWQZSA-N -1 3 344.164 3.827 50 0 EHAAHM COc1cc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc(OC)c1[O-] ZINC000033422042 563992029 /nfs/dbraw/zinc/99/20/29/563992029.db2.gz RGYBENVPPAQTCY-XGICHPGQSA-N -1 3 331.755 3.556 50 0 biogenic EHAAHM CCOCCCNC(=O)c1ccc(-c2cc(Cl)ccc2[O-])cc1 ZINC000426490205 563995792 /nfs/dbraw/zinc/99/57/92/563995792.db2.gz JQVRAFKQIJCABL-UHFFFAOYSA-N -1 3 333.815 3.869 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2cc3cn[nH]c3cc2C)c(Cl)c1 ZINC000252492661 563997798 /nfs/dbraw/zinc/99/77/98/563997798.db2.gz MRUOFRUHRPMLSW-UHFFFAOYSA-N -1 3 335.816 3.634 50 0 EHAAHM COc1c[n-]c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1=O ZINC000061719766 564000448 /nfs/dbraw/zinc/00/04/48/564000448.db2.gz HSNYQNOIUNXUBK-UHFFFAOYSA-N -1 3 346.692 3.720 50 0 EHAAHM CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccccc1 ZINC000018083921 564017910 /nfs/dbraw/zinc/01/79/10/564017910.db2.gz DCIRBJLVXMMCBR-XHDPSFHLSA-N -1 3 331.441 3.962 50 0 EHAAHM c1c2ccccc2oc1-c1noc(-c2n[n-]nc2-c2ccccc2)n1 ZINC000225509309 564047389 /nfs/dbraw/zinc/04/73/89/564047389.db2.gz CSVCXQBZASDTOD-UHFFFAOYSA-N -1 3 329.319 3.935 50 0 EHAAHM CN(Cc1cccc2ccccc21)Cc1nc(=O)c2sccc2[n-]1 ZINC000040481143 564048720 /nfs/dbraw/zinc/04/87/20/564048720.db2.gz LLJHANDWBUFNOZ-UHFFFAOYSA-N -1 3 335.432 3.770 50 0 EHAAHM O=C([O-])[C@@H]1CN([C@@H]2CCc3c2cccc3Cl)C[C@H]1C(F)(F)F ZINC000263575103 564060013 /nfs/dbraw/zinc/06/00/13/564060013.db2.gz OKUKFCYGXDMBED-NQBHXWOUSA-N -1 3 333.737 3.522 50 0 EHAAHM CC1CCN(Cc2nc(=O)c3cc(-c4ccccc4)sc3[n-]2)CC1 ZINC000007285475 564106431 /nfs/dbraw/zinc/10/64/31/564106431.db2.gz YRYDWRZEDCHGBQ-UHFFFAOYSA-N -1 3 339.464 3.884 50 0 EHAAHM Cc1cc(C(=O)[N-]c2ncc(Cc3ccccc3Cl)s2)on1 ZINC000009316436 564172578 /nfs/dbraw/zinc/17/25/78/564172578.db2.gz UELMSSYIRUKEQZ-UHFFFAOYSA-N -1 3 333.800 3.936 50 0 EHAAHM O=c1[nH]c(C(Cl)=Cc2ccc([O-])cn2)nc2ccc(Cl)cc12 ZINC000070003883 564173178 /nfs/dbraw/zinc/17/31/78/564173178.db2.gz SGJJFBVITNTLCG-WUXMJOGZSA-N -1 3 334.162 3.826 50 0 EHAAHM C[C@H](CC1CCCC1)C(=O)N=c1[n-]n(CC(F)(F)F)cc1Cl ZINC000585089285 1136989882 /nfs/dbraw/zinc/98/98/82/1136989882.db2.gz AWMFXYYXZLZIIA-SECBINFHSA-N -1 3 337.773 3.676 50 0 EHAAHM CC(C)c1cc(-c2nnc3sc(-c4ccc(F)cc4)nn32)[n-]n1 ZINC000022502192 202086708 /nfs/dbraw/zinc/08/67/08/202086708.db2.gz DTBNXPIKGAECNH-UHFFFAOYSA-N -1 3 328.376 3.505 50 0 EHAAHM Cc1nc(COc2ccccc2C(=O)Nc2ccccc2[O-])cs1 ZINC000023055144 202098323 /nfs/dbraw/zinc/09/83/23/202098323.db2.gz IWLHFPTUILPYMQ-UHFFFAOYSA-N -1 3 340.404 3.988 50 0 EHAAHM Cc1noc2nc(C3CC3)cc(C(=O)[N-]c3nnc(C(C)C)s3)c12 ZINC000026600897 202145430 /nfs/dbraw/zinc/14/54/30/202145430.db2.gz WEXUURJNQSWCCB-UHFFFAOYSA-N -1 3 343.412 3.636 50 0 EHAAHM Cc1cccc(OCC(=O)[N-]c2cc(-c3ccc(F)cc3)no2)c1 ZINC000027994013 202162351 /nfs/dbraw/zinc/16/23/51/202162351.db2.gz IHRLBUHTMPLXNI-UHFFFAOYSA-N -1 3 326.327 3.807 50 0 EHAAHM O=C(N[C@@H](c1cccs1)C1CCCC1)c1ccc2n[n-]nc2c1 ZINC000032397294 202223809 /nfs/dbraw/zinc/22/38/09/202223809.db2.gz VPTZUPKAKWUTDV-MRXNPFEDSA-N -1 3 326.425 3.681 50 0 EHAAHM COc1cccc(C(=O)N[C@H]2CCSc3c(F)cccc32)c1[O-] ZINC000032837308 202237551 /nfs/dbraw/zinc/23/75/51/202237551.db2.gz HDGIVCNDZBHMLQ-ZDUSSCGKSA-N -1 3 333.384 3.507 50 0 EHAAHM Cc1ccc(C)c(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)c1 ZINC000032933549 202244460 /nfs/dbraw/zinc/24/44/60/202244460.db2.gz HSAUKPMHVUHDBO-UHFFFAOYSA-N -1 3 333.391 3.614 50 0 EHAAHM Cc1ccc(-c2csc3[n-]c(CN4CCCC4)nc(=O)c23)cc1C ZINC000036203702 202319247 /nfs/dbraw/zinc/31/92/47/202319247.db2.gz IRLJQPVGRZLOOZ-UHFFFAOYSA-N -1 3 339.464 3.864 50 0 EHAAHM Fc1ccc(OCc2n[n-]c(=S)n2-c2ccc(Cl)cc2)cc1 ZINC000075253572 202379156 /nfs/dbraw/zinc/37/91/56/202379156.db2.gz GHMONYRZVFKOIQ-UHFFFAOYSA-N -1 3 335.791 3.928 50 0 EHAAHM CC(=O)Nc1cc([N-]C(=O)c2nc(C(C)C)cs2)c(F)cc1F ZINC000069654466 203032194 /nfs/dbraw/zinc/03/21/94/203032194.db2.gz AULFYLOCYPKLSX-UHFFFAOYSA-N -1 3 339.367 3.755 50 0 EHAAHM O=S(=O)(C[C@@H]1CCCCO1)[N-]c1ccccc1-c1ccccc1 ZINC000110096339 204303124 /nfs/dbraw/zinc/30/31/24/204303124.db2.gz GYSCCWCEEXZRLU-INIZCTEOSA-N -1 3 331.437 3.664 50 0 EHAAHM O=C(NC(=S)Nc1ncccc1[O-])c1ccc(-c2ccccc2)cc1 ZINC000000279759 563271425 /nfs/dbraw/zinc/27/14/25/563271425.db2.gz KGXLDOPSOMPFIZ-UHFFFAOYSA-N -1 3 349.415 3.581 50 0 EHAAHM O=S(=O)([N-]Cc1ccc(-c2cccs2)cc1)c1cccs1 ZINC000001034871 563369635 /nfs/dbraw/zinc/36/96/35/563369635.db2.gz FTJMSARQKVLCKA-UHFFFAOYSA-N -1 3 335.475 3.955 50 0 EHAAHM Cc1noc(C)c1C(=O)[N-]c1c(F)cc(F)cc1Br ZINC000001055275 563371173 /nfs/dbraw/zinc/37/11/73/563371173.db2.gz KPMDEXHFZCOELR-UHFFFAOYSA-N -1 3 331.116 3.584 50 0 EHAAHM Cc1ccc(C)c(OCc2nnc([N-]C(=O)c3ccco3)s2)c1 ZINC000002216864 563427362 /nfs/dbraw/zinc/42/73/62/563427362.db2.gz LOFDQZMDTFNSSX-UHFFFAOYSA-N -1 3 329.381 3.579 50 0 aggregator EHAAHM CCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1 ZINC000004903157 563515027 /nfs/dbraw/zinc/51/50/27/563515027.db2.gz LMTMRGYRLVEEDR-OAHLLOKOSA-N -1 3 328.334 3.720 50 0 EHAAHM COc1cccc(-c2nc(-c3ccc(O)cc3[O-])cs2)c1OC ZINC000014023350 563736789 /nfs/dbraw/zinc/73/67/89/563736789.db2.gz LDBDQKUBFJZMCB-UHFFFAOYSA-N -1 3 329.377 3.906 50 0 EHAAHM COc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1Cl ZINC000041662796 563924569 /nfs/dbraw/zinc/92/45/69/563924569.db2.gz FOOAZLQKCVZGJC-UHFFFAOYSA-N -1 3 327.771 3.843 50 0 EHAAHM CCc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H](C)c1nnn[n-]1 ZINC000067714584 563962581 /nfs/dbraw/zinc/96/25/81/563962581.db2.gz RYCJDDLDIBJQCL-AWEZNQCLSA-N -1 3 344.422 3.902 50 0 EHAAHM CCc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H](C)c1nn[n-]n1 ZINC000067714584 563962582 /nfs/dbraw/zinc/96/25/82/563962582.db2.gz RYCJDDLDIBJQCL-AWEZNQCLSA-N -1 3 344.422 3.902 50 0 EHAAHM CC(=Cc1ccco1)c1c(-c2ccccc2)ncn1[C@@H](C)c1nnn[n-]1 ZINC000067909567 563963048 /nfs/dbraw/zinc/96/30/48/563963048.db2.gz NNILDLLWMGVGQF-CMPYXILNSA-N -1 3 346.394 3.826 50 0 EHAAHM CC(=Cc1ccco1)c1c(-c2ccccc2)ncn1[C@@H](C)c1nn[n-]n1 ZINC000067909567 563963049 /nfs/dbraw/zinc/96/30/49/563963049.db2.gz NNILDLLWMGVGQF-CMPYXILNSA-N -1 3 346.394 3.826 50 0 EHAAHM Cc1ccc2sc(-c3ccc(NC(=O)c4nc[n-]n4)cc3)nc2c1 ZINC000004677069 563963701 /nfs/dbraw/zinc/96/37/01/563963701.db2.gz MULAHFYSIDLVSB-UHFFFAOYSA-N -1 3 335.392 3.642 50 0 EHAAHM O=C([O-])[C@@H]1CCCN1Cc1ccc(Oc2ccccc2F)c(F)c1 ZINC000299746226 563963775 /nfs/dbraw/zinc/96/37/75/563963775.db2.gz VWSXUJUSWKJLKP-HNNXBMFYSA-N -1 3 333.334 3.806 50 0 EHAAHM O=C(c1cccc(Cl)c1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000507222 564019618 /nfs/dbraw/zinc/01/96/18/564019618.db2.gz MCLJEEJRFVQVLS-BXUZGUMPSA-N -1 3 346.736 3.593 50 0 EHAAHM O=C(CCCCCn1cccc1)Nc1n[n-]c(-c2cccs2)n1 ZINC000604419242 564034875 /nfs/dbraw/zinc/03/48/75/564034875.db2.gz VOPCJBVJMMGOSS-UHFFFAOYSA-N -1 3 329.429 3.534 50 0 EHAAHM COc1cc(C(=O)Nc2ccc(-c3ccc[nH]3)cc2)cc(OC)c1[O-] ZINC000342536308 564034914 /nfs/dbraw/zinc/03/49/14/564034914.db2.gz DSZWXRFIOXUWEW-UHFFFAOYSA-N -1 3 338.363 3.657 50 0 EHAAHM Cc1ccc(-c2csc(NC(=O)c3ccc4n[n-]nc4c3)n2)cc1 ZINC000012574473 564059939 /nfs/dbraw/zinc/05/99/39/564059939.db2.gz FQHCPNRFBXCFEN-UHFFFAOYSA-N -1 3 335.392 3.642 50 0 EHAAHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)CCC3CCCC3)cc2)n1 ZINC000064342974 564089212 /nfs/dbraw/zinc/08/92/12/564089212.db2.gz QAIHDUVEWWBQDO-UHFFFAOYSA-N -1 3 325.412 3.654 50 0 EHAAHM O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)c1ccc([O-])cc1O ZINC000007294101 564106552 /nfs/dbraw/zinc/10/65/52/564106552.db2.gz HYEXJKVDXNCPIO-UHFFFAOYSA-N -1 3 345.738 3.763 50 0 EHAAHM O=c1[n-]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1 ZINC000007346645 564107272 /nfs/dbraw/zinc/10/72/72/564107272.db2.gz CEBXQYCEPDAHGO-UHFFFAOYSA-N -1 3 345.855 3.760 50 0 EHAAHM CSCC[C@@H](NCc1ccc(-c2ccccc2)cc1F)C(=O)[O-] ZINC000170612852 564109870 /nfs/dbraw/zinc/10/98/70/564109870.db2.gz FQZGDZFLMDOPNN-QGZVFWFLSA-N -1 3 333.428 3.789 50 0 EHAAHM COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)/c(=N/[O-])oc21 ZINC000067350822 564165753 /nfs/dbraw/zinc/16/57/53/564165753.db2.gz UTIJRQZETPYSPF-VZCXRCSSSA-N -1 3 338.363 3.600 50 0 EHAAHM COc1cccc([C@H]([N-]c2nc3ccccc3o2)c2nccn2C)c1 ZINC000022530638 202087529 /nfs/dbraw/zinc/08/75/29/202087529.db2.gz SJMITCGYYZTXQV-KRWDZBQOSA-N -1 3 334.379 3.771 50 0 EHAAHM CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OC)cc1[O-] ZINC000026854433 202149464 /nfs/dbraw/zinc/14/94/64/202149464.db2.gz VKWGZFYCCKYWOI-UHFFFAOYSA-N -1 3 325.817 3.778 50 0 EHAAHM Cc1ccc(F)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000032412746 202223922 /nfs/dbraw/zinc/22/39/22/202223922.db2.gz PSIDCHZQYOQNHH-NWDGAFQWSA-N -1 3 339.354 3.534 50 0 EHAAHM CC(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000000187826 201358021 /nfs/dbraw/zinc/35/80/21/201358021.db2.gz CSVSRMZSIDQBRX-OALUTQOASA-N -1 3 334.419 3.980 50 0 biogenic EHAAHM O=C(Cc1ccc(Cl)cn1)Nc1ccc([O-])c(C(F)(F)F)c1 ZINC000225811274 242047638 /nfs/dbraw/zinc/04/76/38/242047638.db2.gz CLFSTMWGYCWAQN-UHFFFAOYSA-N -1 3 330.693 3.641 50 0 EHAAHM O=C(c1cc2ccccc2cc1[O-])N1CCN(Cc2ccccc2)CC1 ZINC000020638831 212157853 /nfs/dbraw/zinc/15/78/53/212157853.db2.gz DUKJAIPXNOPNRQ-UHFFFAOYSA-N -1 3 346.430 3.503 50 0 EHAAHM CC[C@@H]1c2ccsc2CCN1C(=O)c1c[n-]c2ccccc2c1=O ZINC000069663016 203034719 /nfs/dbraw/zinc/03/47/19/203034719.db2.gz LDKKFWDGDIGZEU-MRXNPFEDSA-N -1 3 338.432 3.739 50 0 EHAAHM O=c1[n-]n(C2CCCCC2)c2c1[C@H](c1cccc(O)c1)CC(=O)N2 ZINC000071279269 203088803 /nfs/dbraw/zinc/08/88/03/203088803.db2.gz LGIPIRRHOBRVHH-AWEZNQCLSA-N -1 3 327.384 3.511 50 0 EHAAHM O=c1[n-]n(C2CCCCCC2)c2c1[C@@H](c1cccc(O)c1)CC(=O)N2 ZINC000071280222 203089232 /nfs/dbraw/zinc/08/92/32/203089232.db2.gz AMURRZXVALVHJG-OAHLLOKOSA-N -1 3 341.411 3.901 50 0 EHAAHM COc1ccc(C([O-])=CC(=O)C(=O)Nc2ccc3ccccc3c2)cc1 ZINC000101354918 204004945 /nfs/dbraw/zinc/00/49/45/204004945.db2.gz XKLQBSYBDQOPSN-UHFFFAOYSA-N -1 3 347.370 3.629 50 0 EHAAHM CC[C@H](C)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000000304442 563277410 /nfs/dbraw/zinc/27/74/10/563277410.db2.gz QNZBKKZCSRIQLR-ZDUSSCGKSA-N -1 3 346.452 3.959 50 0 EHAAHM COc1ccc(-c2n[nH]cc2-c2cnn(-c3ccccc3)c2)c([O-])c1C ZINC000000458873 563325463 /nfs/dbraw/zinc/32/54/63/563325463.db2.gz JKMSKMGSBVNHNW-UHFFFAOYSA-N -1 3 346.390 3.952 50 0 EHAAHM CCc1nnc([N-]C(=O)c2ccc(COc3ccccc3)o2)s1 ZINC000000818582 563364523 /nfs/dbraw/zinc/36/45/23/563364523.db2.gz UAMMINASNABMQE-UHFFFAOYSA-N -1 3 329.381 3.525 50 0 aggregator EHAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(C)(C)C)cc2)cc1 ZINC000003139030 563474273 /nfs/dbraw/zinc/47/42/73/563474273.db2.gz JPMQBUMIIGGXHG-UHFFFAOYSA-N -1 3 346.452 3.743 50 0 EHAAHM CCOc1ccc(Br)cc1C(=O)Nc1ccccc1[O-] ZINC000004842944 563513012 /nfs/dbraw/zinc/51/30/12/563513012.db2.gz UITYXKBLSSNKCT-UHFFFAOYSA-N -1 3 336.185 3.806 50 0 EHAAHM CCOc1c(Cl)cc(CNCc2ccc(C(=O)[O-])cc2)cc1OC ZINC000006703874 563581230 /nfs/dbraw/zinc/58/12/30/563581230.db2.gz AUQWLJBFTNTKIZ-UHFFFAOYSA-N -1 3 349.814 3.735 50 0 EHAAHM S=c1nc2ccccc2c2[n-]c(COc3ccc(Cl)cc3)nn21 ZINC000006760092 563585762 /nfs/dbraw/zinc/58/57/62/563585762.db2.gz UJWFBXBXNXUGDN-UHFFFAOYSA-N -1 3 342.811 3.799 50 0 EHAAHM Cc1cc(NC(=O)c2ccco2)cc(-c2nc3ncccc3o2)c1[O-] ZINC000007505069 563603163 /nfs/dbraw/zinc/60/31/63/563603163.db2.gz POHHCEKIZVVFRQ-UHFFFAOYSA-N -1 3 335.319 3.749 50 0 EHAAHM CCOc1ccc(NC(=O)c2c[n-]nc2-c2ccccc2)cc1OC ZINC000014083038 563738495 /nfs/dbraw/zinc/73/84/95/563738495.db2.gz CCFVUTHHPQJDGK-UHFFFAOYSA-N -1 3 337.379 3.736 50 0 EHAAHM O=c1[n-]nc(SCc2cccc(Cl)c2)n1Cc1ccccc1 ZINC000016801560 563824171 /nfs/dbraw/zinc/82/41/71/563824171.db2.gz GTQGWLYPHLVRGH-UHFFFAOYSA-N -1 3 331.828 3.565 50 0 EHAAHM O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)[n-]1 ZINC000017945735 563846269 /nfs/dbraw/zinc/84/62/69/563846269.db2.gz BHNYRQLFPYOKJA-UHFFFAOYSA-N -1 3 335.860 3.706 50 0 EHAAHM CCN(Cc1ccncc1)[C@H](C(=O)[O-])c1ccc(OC(C)C)cc1 ZINC000055254982 563934206 /nfs/dbraw/zinc/93/42/06/563934206.db2.gz KUYJUBVPUHRZHK-SFHVURJKSA-N -1 3 328.412 3.517 50 0 EHAAHM CCN(C(=O)c1nnc2ccccc2c1[O-])[C@H](C)c1ccc(F)cc1 ZINC000096411200 563950637 /nfs/dbraw/zinc/95/06/37/563950637.db2.gz GESKNOHYFPDOQP-GFCCVEGCSA-N -1 3 339.370 3.698 50 0 EHAAHM CC[C@]1(C(=O)[O-])CCCN(Cc2cnc(-c3cccc(C)c3)nc2)C1 ZINC000091536877 563975487 /nfs/dbraw/zinc/97/54/87/563975487.db2.gz ICGMOJGTPJUXOD-FQEVSTJZSA-N -1 3 339.439 3.529 50 0 EHAAHM CCCCc1nc(CN2CCC[C@@H](c3cccc(C(=O)[O-])c3)C2)c[nH]1 ZINC000095358969 563976732 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564085042 /nfs/dbraw/zinc/08/50/42/564085042.db2.gz VKIPEYXMULFIBW-UHFFFAOYSA-N -1 3 342.313 3.803 50 0 EHAAHM O=S(=O)([N-]C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)s1 ZINC000006473170 564089448 /nfs/dbraw/zinc/08/94/48/564089448.db2.gz OOCYRJNMSCIBNG-UHFFFAOYSA-N -1 3 331.890 3.649 50 0 EHAAHM [O-]c1ccc(OC(F)(F)F)cc1-c1ccc(NC2CCCC2)nn1 ZINC000426518858 564093999 /nfs/dbraw/zinc/09/39/99/564093999.db2.gz VUAPDFCMTQCZOR-UHFFFAOYSA-N -1 3 339.317 3.524 50 0 EHAAHM O=c1[n-]c(-c2cccc(Cl)c2)nc2c1Cc1cc(F)ccc1O2 ZINC000006748554 564097050 /nfs/dbraw/zinc/09/70/50/564097050.db2.gz XQMDNESDWFGPMP-UHFFFAOYSA-N -1 3 328.730 3.926 50 0 EHAAHM CCc1cc2c(CSc3nnc(C)s3)cc(=O)oc2cc1[O-] ZINC000007193095 564105652 /nfs/dbraw/zinc/10/56/52/564105652.db2.gz KXIANUVUUJKIJS-UHFFFAOYSA-N -1 3 334.422 3.513 50 0 EHAAHM C[C@H](Cn1ccc2ccccc21)c1nc(-c2ccc3n[n-]nc3c2)no1 ZINC000253430525 564131352 /nfs/dbraw/zinc/13/13/52/564131352.db2.gz MHNRVSZQIHPOSI-GFCCVEGCSA-N -1 3 344.378 3.766 50 0 EHAAHM 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340.404 3.988 50 0 EHAAHM O=c1[n-]c(CN2CCCc3ccccc32)nc2c3ccccc3oc21 ZINC000007048970 564103690 /nfs/dbraw/zinc/10/36/90/564103690.db2.gz RZVNGKTWUXBWNL-UHFFFAOYSA-N -1 3 331.375 3.622 50 0 EHAAHM COc1cc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Cl)c1[O-] ZINC000007886177 564124410 /nfs/dbraw/zinc/12/44/10/564124410.db2.gz LOMXFBQSEMRJSY-KRWDZBQOSA-N -1 3 344.798 3.783 50 0 EHAAHM CC(C)c1sc(Br)nc1C(=O)Nc1ccccc1[O-] ZINC000095475408 564141409 /nfs/dbraw/zinc/14/14/09/564141409.db2.gz JZUZDKHSVNWHJK-UHFFFAOYSA-N -1 3 341.230 3.987 50 0 EHAAHM CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)c1ccc([O-])cc1C ZINC000095976475 564143612 /nfs/dbraw/zinc/14/36/12/564143612.db2.gz OZZPKZREZKFIDU-SJKOYZFVSA-N -1 3 333.815 3.860 50 0 EHAAHM O=C(/C=C\c1cccc(Br)c1)[N-]OCc1ccccc1 ZINC000096585372 564148867 /nfs/dbraw/zinc/14/88/67/564148867.db2.gz XEMHKJYILLYNOB-KTKRTIGZSA-N -1 3 332.197 3.710 50 0 EHAAHM CCc1cc2c(CN(C)Cc3cccs3)cc(=O)oc2cc1[O-] ZINC000057406504 564153971 /nfs/dbraw/zinc/15/39/71/564153971.db2.gz 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CC(C)n1cncc1CN1CCC[C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095374476 218307799 /nfs/dbraw/zinc/30/77/99/218307799.db2.gz QKECGXAPTFOECF-QGZVFWFLSA-N -1 3 327.428 3.542 50 0 EHAAHM CCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1 ZINC000004903159 210317704 /nfs/dbraw/zinc/31/77/04/210317704.db2.gz LMTMRGYRLVEEDR-HNNXBMFYSA-N -1 3 328.334 3.720 50 0 EHAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(SC)c2)cc1C ZINC000004809531 210283158 /nfs/dbraw/zinc/28/31/58/210283158.db2.gz LXPUDUHHBLJWGE-UHFFFAOYSA-N -1 3 337.466 3.916 50 0 EHAAHM Cc1ccc([N-]S(=O)(=O)c2cnc3ccc(F)cc3c2)c(F)c1 ZINC000328595857 258042723 /nfs/dbraw/zinc/04/27/23/258042723.db2.gz HAUPDOKFDCSGAE-UHFFFAOYSA-N -1 3 334.347 3.622 50 0 EHAAHM COc1ccccc1S(=O)(=O)[N-]c1c(C)cc(C)cc1Cl ZINC000006602919 564092916 /nfs/dbraw/zinc/09/29/16/564092916.db2.gz AQEYDPIQMGSQRL-UHFFFAOYSA-N -1 3 325.817 3.766 50 0 EHAAHM O=S(=O)([N-]CCc1ccccc1)c1c(Cl)cccc1Cl ZINC000000074531 563216630 /nfs/dbraw/zinc/21/66/30/563216630.db2.gz AZYHINWWESEHRY-UHFFFAOYSA-N -1 3 330.236 3.514 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)cc1 ZINC000000102349 563226210 /nfs/dbraw/zinc/22/62/10/563226210.db2.gz JBCJJKXKLJJDRD-UHFFFAOYSA-N -1 3 340.242 3.867 50 0 EHAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(-c3ccccc3)cc2)N1 ZINC000000298024 563274860 /nfs/dbraw/zinc/27/48/60/563274860.db2.gz PINLUPKLGWTQBN-QGZVFWFLSA-N -1 3 348.324 3.826 50 0 EHAAHM CC[C@H](C[N-]S(=O)(=O)c1ccc(F)cc1Cl)c1ccccc1 ZINC000032759131 563728325 /nfs/dbraw/zinc/72/83/25/563728325.db2.gz GZJACWSDATUCLS-GFCCVEGCSA-N -1 3 341.835 3.951 50 0 EHAAHM COc1cccc(-c2noc([N-]c3ccc(OC)c(OC)c3)n2)c1 ZINC000071928166 563806280 /nfs/dbraw/zinc/80/62/80/563806280.db2.gz KORDQJGVXNIOLJ-UHFFFAOYSA-N -1 3 327.340 3.506 50 0 EHAAHM C[C@@H](Oc1ccc(F)cc1)C(=O)[N-]c1cc(-c2ccccc2)no1 ZINC000027740261 563899051 /nfs/dbraw/zinc/89/90/51/563899051.db2.gz YGUWLHRSSZPCNE-GFCCVEGCSA-N -1 3 326.327 3.887 50 0 EHAAHM Cc1ccc(OCC(=O)[N-]c2cc(-c3ccc(F)cc3)no2)cc1 ZINC000027994018 563900926 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CCC(NC(=O)Nc1ccccc1[O-])(C(F)(F)F)C(F)(F)F ZINC000000547806 564022797 /nfs/dbraw/zinc/02/27/97/564022797.db2.gz VOODCJBMEXPKRW-UHFFFAOYSA-N -1 3 330.228 3.787 50 0 EHAAHM CCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)Cc2ccccc2)N1 ZINC000005792271 564052207 /nfs/dbraw/zinc/05/22/07/564052207.db2.gz GKKAWYNDGUFSKY-INIZCTEOSA-N -1 3 342.361 3.649 50 0 EHAAHM O=C(c1cccc([O-])c1)N1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000182443607 564056333 /nfs/dbraw/zinc/05/63/33/564056333.db2.gz QWQHDJSRFNYCQU-KRWDZBQOSA-N -1 3 347.418 3.802 50 0 EHAAHM CCCCN(Cc1cccnc1)C(=O)N[C@H](C)c1ccc([O-])c(F)c1 ZINC000584891979 564131583 /nfs/dbraw/zinc/13/15/83/564131583.db2.gz RPECOMQBLJMKSP-CQSZACIVSA-N -1 3 345.418 3.999 50 0 EHAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1cccc(Cl)c1 ZINC000095475734 564141414 /nfs/dbraw/zinc/14/14/14/564141414.db2.gz AAEJAJFYMSIURG-CYBMUJFWSA-N -1 3 337.832 3.835 50 0 EHAAHM CCCCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C)cc2)cc1 ZINC000031207541 564159138 /nfs/dbraw/zinc/15/91/38/564159138.db2.gz NFHDRJCQADLRAY-UHFFFAOYSA-N -1 3 346.452 3.789 50 0 EHAAHM Cc1sc2[n-]c(CN3CCCC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000008344741 564164644 /nfs/dbraw/zinc/16/46/44/564164644.db2.gz NPCVDBOWNHDHEW-UHFFFAOYSA-N -1 3 339.464 3.864 50 0 EHAAHM COc1cccc(-c2nsc([N-]C(=O)c3cc(F)ccc3F)n2)c1 ZINC000077306320 564176674 /nfs/dbraw/zinc/17/66/74/564176674.db2.gz GVOULTWOUZZMNC-UHFFFAOYSA-N -1 3 347.346 3.744 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2cc3c(C)cc(=O)oc3cc2C)cc1 ZINC000022171415 1018242252 /nfs/dbraw/zinc/24/22/52/1018242252.db2.gz YHBQOAWWTRXSRN-UHFFFAOYSA-N -1 3 343.404 3.519 50 0 EHAAHM O=C1[N-]C(=O)C(=CNc2ccc(-c3nccs3)cc2)c2ccccc21 ZINC000016720921 1027699014 /nfs/dbraw/zinc/69/90/14/1027699014.db2.gz XMTNIATWPRMGCW-WJDWOHSUSA-N -1 3 347.399 3.533 50 0 EHAAHM Cc1c([N-]S(=O)(=O)[C@@H]2C[C@H]2c2ccccc2)cnn1C1CCCC1 ZINC000572256018 1131378764 /nfs/dbraw/zinc/37/87/64/1131378764.db2.gz RBEXYOWUUKEOSI-FUHWJXTLSA-N -1 3 345.468 3.604 50 0 EHAAHM O=c1nc(Cc2nc3ccccc3[nH]2)[n-]c2scc(-c3ccco3)c21 ZINC000055503506 214327081 /nfs/dbraw/zinc/32/70/81/214327081.db2.gz YWRNBAKDQGKAAM-UHFFFAOYSA-N -1 3 348.387 3.712 50 0 EHAAHM CCCCc1nc(-n2cccc2)sc1C(=O)[N-]c1nnc(C)s1 ZINC000049549511 214017522 /nfs/dbraw/zinc/01/75/22/214017522.db2.gz SQOGKHWPZUVLIU-UHFFFAOYSA-N -1 3 347.469 3.689 50 0 EHAAHM COc1ccc(-c2nnc([N-]C(=O)c3ccc(Cl)s3)o2)cc1 ZINC000004276076 210158708 /nfs/dbraw/zinc/15/87/08/210158708.db2.gz MMALMEZSCRBFSF-UHFFFAOYSA-N -1 3 335.772 3.712 50 0 EHAAHM COc1cc([O-])cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2 ZINC000004084754 210116268 /nfs/dbraw/zinc/11/62/68/210116268.db2.gz NPFXDKRGVBMMSL-ZDUSSCGKSA-N -1 3 334.412 3.802 50 0 biogenic EHAAHM COc1cc(-c2ccc([O-])c(-c3ccno3)c2)cc(OC)c1OC ZINC000067846980 215228512 /nfs/dbraw/zinc/22/85/12/215228512.db2.gz AWQOBNJQAMKAIE-UHFFFAOYSA-N -1 3 327.336 3.740 50 0 EHAAHM O=C([O-])c1ccccc1[C@@H]1CCN(Cc2ccnn2-c2ccccc2)C1 ZINC000072140279 216026127 /nfs/dbraw/zinc/02/61/27/216026127.db2.gz UBVPUZURBYCAKA-MRXNPFEDSA-N -1 3 347.418 3.560 50 0 EHAAHM O=C(Nc1ccccc1F)c1cc(-c2cc(Cl)ccc2[O-])[nH]n1 ZINC000072427479 216219759 /nfs/dbraw/zinc/21/97/59/216219759.db2.gz SRHWCMSTFHCJQN-UHFFFAOYSA-N -1 3 331.734 3.827 50 0 EHAAHM O=C(Nc1ccccc1F)c1cc(-c2cc(Cl)ccc2[O-])n[nH]1 ZINC000072427479 216219762 /nfs/dbraw/zinc/21/97/62/216219762.db2.gz SRHWCMSTFHCJQN-UHFFFAOYSA-N -1 3 331.734 3.827 50 0 EHAAHM COc1ccc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c([O-])c1 ZINC000023531489 212381575 /nfs/dbraw/zinc/38/15/75/212381575.db2.gz AZLBPRVSFGZOSE-UHFFFAOYSA-N -1 3 339.313 3.692 50 0 EHAAHM O=C([O-])c1cc(-c2ccc(CN3CCC[C@H](CO)C3)o2)ccc1Cl ZINC000215738297 241142505 /nfs/dbraw/zinc/14/25/05/241142505.db2.gz DBBSYWBAHZKYLC-LBPRGKRZSA-N -1 3 349.814 3.503 50 0 EHAAHM CN(C)Cc1ccccc1CNC(=O)c1cc2ccccc2cc1[O-] ZINC000009917156 211133057 /nfs/dbraw/zinc/13/30/57/211133057.db2.gz NRFDWYHAAHSWRJ-UHFFFAOYSA-N -1 3 334.419 3.537 50 0 EHAAHM COc1ccc(-c2cnc(C(=O)[N-]c3ccc(F)cc3F)o2)cc1 ZINC000009321570 211067789 /nfs/dbraw/zinc/06/77/89/211067789.db2.gz KTJUHYBSYVHKGN-UHFFFAOYSA-N -1 3 330.290 3.881 50 0 EHAAHM Cc1ccc(C(=O)O[C@@H](C)c2nc(=O)c3c(C)c(C)sc3[n-]2)s1 ZINC000004830251 210290151 /nfs/dbraw/zinc/29/01/51/210290151.db2.gz ODUMVIVLRIHJKA-VIFPVBQESA-N -1 3 348.449 3.889 50 0 EHAAHM Cc1ccc(NC(=O)N2CCC[C@H](c3cc(=O)[n-]c(C)n3)C2)c(C)c1 ZINC000299796982 258100802 /nfs/dbraw/zinc/10/08/02/258100802.db2.gz PBKQHGPNGNFMDP-HNNXBMFYSA-N -1 3 340.427 3.519 50 0 EHAAHM Nc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000286781 563273006 /nfs/dbraw/zinc/27/30/06/563273006.db2.gz SWMYCBMHIQDTSZ-UHFFFAOYSA-N -1 3 340.404 3.862 50 0 EHAAHM CCCOc1ccc(-c2nonc2[N-]C(=O)c2cccs2)cc1 ZINC000006698116 563578748 /nfs/dbraw/zinc/57/87/48/563578748.db2.gz LJZVDFQAGMDRCN-UHFFFAOYSA-N -1 3 329.381 3.839 50 0 EHAAHM CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1 ZINC000013524592 563700386 /nfs/dbraw/zinc/70/03/86/563700386.db2.gz KWLHUYPGVSEYLF-UHFFFAOYSA-N -1 3 343.355 3.787 50 0 EHAAHM S=c1[n-]nc(COc2ccccc2)n1-c1cccc2ncccc21 ZINC000013552909 563701483 /nfs/dbraw/zinc/70/14/83/563701483.db2.gz AXKJIXZJTMKYIU-UHFFFAOYSA-N -1 3 334.404 3.683 50 0 EHAAHM Cc1noc(C)c1C(=O)[N-]c1nnc(SCc2ccccc2)s1 ZINC000007982352 563808858 /nfs/dbraw/zinc/80/88/58/563808858.db2.gz QOOSRLIMWYXQKG-UHFFFAOYSA-N -1 3 346.437 3.688 50 0 EHAAHM CCCc1nnc([N-]C(=O)c2sc3nc(C)nc(C)c3c2C)s1 ZINC000030606053 563910037 /nfs/dbraw/zinc/91/00/37/563910037.db2.gz PPRZOJPCFJILIC-UHFFFAOYSA-N -1 3 347.469 3.673 50 0 EHAAHM O=C([O-])C[C@H]1CCCN(Cc2ccc(Cl)c3cccnc23)CC1 ZINC000299743341 563916696 /nfs/dbraw/zinc/91/66/96/563916696.db2.gz KIZLRAVSJTUTQO-ZDUSSCGKSA-N -1 3 332.831 3.965 50 0 EHAAHM CC(C)c1nc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2[nH]1 ZINC000071375836 563964222 /nfs/dbraw/zinc/96/42/22/563964222.db2.gz PQKDWIGUXGMHPU-UHFFFAOYSA-N -1 3 333.388 3.626 50 0 EHAAHM CC(C)c1nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2[nH]1 ZINC000071375836 563964223 /nfs/dbraw/zinc/96/42/23/563964223.db2.gz PQKDWIGUXGMHPU-UHFFFAOYSA-N -1 3 333.388 3.626 50 0 EHAAHM COC(=O)[N-]C(=S)Nc1ccc(Oc2ccc(OC)cc2)cc1 ZINC000003149672 564014528 /nfs/dbraw/zinc/01/45/28/564014528.db2.gz ZEPQEWXEHQQALJ-UHFFFAOYSA-N -1 3 332.381 3.540 50 0 EHAAHM C[C@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)N(C)c1ccccc1 ZINC000006035435 564057710 /nfs/dbraw/zinc/05/77/10/564057710.db2.gz FAAFQFUBLHFPGO-NSHDSACASA-N -1 3 344.465 3.677 50 0 EHAAHM C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CCCC(=O)[O-])OCCO3 ZINC000116343878 564060353 /nfs/dbraw/zinc/06/03/53/564060353.db2.gz XWAXIGXPBKVNNY-CQSZACIVSA-N -1 3 345.439 3.511 50 0 EHAAHM CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccccc1[O-] ZINC000012819026 564073275 /nfs/dbraw/zinc/07/32/75/564073275.db2.gz UUYYFQKFKRNOOZ-UHFFFAOYSA-N -1 3 336.395 3.848 50 0 EHAAHM COC(=O)c1sc(-c2ccccc2)cc1[N-]C(=O)c1cc(C)no1 ZINC000012870049 564075972 /nfs/dbraw/zinc/07/59/72/564075972.db2.gz WHZDKEYCHLZEAR-UHFFFAOYSA-N -1 3 342.376 3.750 50 0 EHAAHM Cc1cc(C)c([O-])c(C(=O)NC[C@@H](c2ccccc2)C(C)(C)CO)c1 ZINC000089568688 564092897 /nfs/dbraw/zinc/09/28/97/564092897.db2.gz YQTKRPSTCAFNGK-SFHVURJKSA-N -1 3 341.451 3.541 50 0 EHAAHM CCOc1ccc(CNCc2c3ccc(C)cc3[nH]c2C(=O)[O-])cc1 ZINC000006894443 564100954 /nfs/dbraw/zinc/10/09/54/564100954.db2.gz CRFJORGZMYTOHF-UHFFFAOYSA-N -1 3 338.407 3.863 50 0 EHAAHM O=S(=O)([N-]Cc1ccccc1F)c1c(Cl)cccc1Cl ZINC000002657334 564151997 /nfs/dbraw/zinc/15/19/97/564151997.db2.gz WVUXUXHULSDZAR-UHFFFAOYSA-N -1 3 334.199 3.611 50 0 EHAAHM COc1ccc(-c2ccc3c([n-]n(-c4ccccc4)c3=O)n2)c(F)c1 ZINC000031820763 564160005 /nfs/dbraw/zinc/16/00/05/564160005.db2.gz XMWVJTDENYAMEZ-UHFFFAOYSA-N -1 3 335.338 3.529 50 0 EHAAHM O=C([O-])c1ccc(CN2CCC(Oc3ccc(F)cc3F)CC2)cc1 ZINC000263578190 564164787 /nfs/dbraw/zinc/16/47/87/564164787.db2.gz SKKVKNPGWPCUEM-UHFFFAOYSA-N -1 3 347.361 3.706 50 0 EHAAHM Cc1nc(S(=O)(=O)[C@@H](C)c2ccccc2)[n-]c1Cc1ccccc1 ZINC000077647605 564176799 /nfs/dbraw/zinc/17/67/99/564176799.db2.gz GJLDGRIWFUQSAQ-HNNXBMFYSA-N -1 3 340.448 3.844 50 0 EHAAHM Cc1[n-]c(S(=O)(=O)[C@@H](C)c2ccccc2)nc1Cc1ccccc1 ZINC000077647605 564176800 /nfs/dbraw/zinc/17/68/00/564176800.db2.gz GJLDGRIWFUQSAQ-HNNXBMFYSA-N -1 3 340.448 3.844 50 0 EHAAHM CC1(C)C[C@@]1(CNC(=O)Cc1ccc([O-])c(F)c1)c1ccccc1 ZINC000827848536 1131409076 /nfs/dbraw/zinc/40/90/76/1131409076.db2.gz SYWXMSRPAUQRGL-HXUWFJFHSA-N -1 3 327.399 3.558 50 0 EHAAHM CC1(C)Cc2nc(-c3ccc(Br)cc3)n([O-])c2C(=O)C1 ZINC000055175249 214283315 /nfs/dbraw/zinc/28/33/15/214283315.db2.gz ZDGWALQPHPVJIE-UHFFFAOYSA-N -1 3 335.201 3.705 50 0 EHAAHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1 ZINC000004104574 210120564 /nfs/dbraw/zinc/12/05/64/210120564.db2.gz UYGWVLYXSJBYRO-CQSZACIVSA-N -1 3 348.752 3.983 50 0 EHAAHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(C)c2)N1 ZINC000004104573 210120043 /nfs/dbraw/zinc/12/00/43/210120043.db2.gz IJKNRMLJBDUGQQ-HNNXBMFYSA-N -1 3 328.334 3.638 50 0 EHAAHM C[C@H](c1ccc([O-])c(F)c1)n1ccnc1-c1ccc2c(c1)OCO2 ZINC000067604927 215167241 /nfs/dbraw/zinc/16/72/41/215167241.db2.gz VDEFAYVSMGBJEY-LLVKDONJSA-N -1 3 326.327 3.733 50 0 EHAAHM CC(=Cc1ccco1)c1c(-c2ccccc2)ncn1[C@H](C)c1nnn[n-]1 ZINC000067909569 215247985 /nfs/dbraw/zinc/24/79/85/215247985.db2.gz NNILDLLWMGVGQF-YPDDLIOESA-N -1 3 346.394 3.826 50 0 EHAAHM CC(=Cc1ccco1)c1c(-c2ccccc2)ncn1[C@H](C)c1nn[n-]n1 ZINC000067909569 215247988 /nfs/dbraw/zinc/24/79/88/215247988.db2.gz NNILDLLWMGVGQF-YPDDLIOESA-N -1 3 346.394 3.826 50 0 EHAAHM Cc1cccc(C(=O)N2CCC[C@@H](Nc3cccc(F)c3)C2)c1[O-] ZINC000072162049 216050049 /nfs/dbraw/zinc/05/00/49/216050049.db2.gz NJZTXCNBSFPKFN-MRXNPFEDSA-N -1 3 328.387 3.556 50 0 EHAAHM COc1ccc(-c2ccnc3c(-c4ccc(F)cc4)cnn32)c([O-])c1 ZINC000072404997 216195931 /nfs/dbraw/zinc/19/59/31/216195931.db2.gz UDYLWMMTBLBOSN-UHFFFAOYSA-N -1 3 335.338 3.917 50 0 EHAAHM CCOC(=O)c1oc2cccc([O-])c2c1CNCc1ccccc1 ZINC000023549751 212383366 /nfs/dbraw/zinc/38/33/66/212383366.db2.gz FPBLKUJATPCEGA-UHFFFAOYSA-N -1 3 325.364 3.605 50 0 EHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(C(F)(F)F)c2)cc1 ZINC000020029880 212095530 /nfs/dbraw/zinc/09/55/30/212095530.db2.gz YZANRUISBOFLTC-UHFFFAOYSA-N -1 3 349.305 3.654 50 0 EHAAHM CCC1(CC)Cc2ccccc2-c2nc(CN3CCCC3)[n-]c(=O)c21 ZINC000020029321 212094985 /nfs/dbraw/zinc/09/49/85/212094985.db2.gz JMHXRRRGWOGSAG-UHFFFAOYSA-N -1 3 337.467 3.647 50 0 EHAAHM CCOC([O-])=NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1 ZINC000012476171 211391611 /nfs/dbraw/zinc/39/16/11/211391611.db2.gz OGSSRTMFGCDQKC-UHFFFAOYSA-N -1 3 332.425 3.525 50 0 EHAAHM CCOC(=O)[N-]C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1 ZINC000012476171 211391614 /nfs/dbraw/zinc/39/16/14/211391614.db2.gz OGSSRTMFGCDQKC-UHFFFAOYSA-N -1 3 332.425 3.525 50 0 EHAAHM Cc1cccc(C(=O)N2NC3=C(CCCCC3)[C@]2([O-])C(F)(F)F)c1 ZINC000000079271 563218280 /nfs/dbraw/zinc/21/82/80/563218280.db2.gz MXYFQCPBKRXFOP-BBRMVZONSA-N -1 3 340.345 3.638 50 0 EHAAHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(Cl)c2)N1 ZINC000000108406 563229023 /nfs/dbraw/zinc/22/90/23/563229023.db2.gz OCRDHKWISNASML-ZDUSSCGKSA-N -1 3 334.725 3.593 50 0 EHAAHM Cc1sc2nc([N-]C(=O)Cc3ccccc3)sc(=O)c2c1C ZINC000000237924 563264542 /nfs/dbraw/zinc/26/45/42/563264542.db2.gz FEAXCDZKIMVGDA-UHFFFAOYSA-N -1 3 330.434 3.516 50 0 EHAAHM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc(Cl)c2)N1 ZINC000000408728 563307656 /nfs/dbraw/zinc/30/76/56/563307656.db2.gz FKOLFVCDUQJXAU-HOTGVXAUSA-N -1 3 326.783 3.510 50 0 biogenic EHAAHM Cc1cccc(CSc2nnc([N-]C(=O)c3ccco3)s2)c1 ZINC000001050436 563370511 /nfs/dbraw/zinc/37/05/11/563370511.db2.gz FTHNEZSSEZLPJG-UHFFFAOYSA-N -1 3 331.422 3.984 50 0 aggregator EHAAHM Cc1cc(Cl)cc(NC(=O)CCc2nc(-c3ccco3)no2)c1[O-] ZINC000071909945 563575937 /nfs/dbraw/zinc/57/59/37/563575937.db2.gz NMIGITZPWGUPLM-UHFFFAOYSA-N -1 3 347.758 3.568 50 0 EHAAHM O=S(=O)([N-]c1ccccc1F)c1cccc(OC(F)(F)F)c1 ZINC000024229486 563869833 /nfs/dbraw/zinc/86/98/33/563869833.db2.gz YGIKNTRPXHIRIO-UHFFFAOYSA-N -1 3 335.278 3.525 50 0 EHAAHM Cc1c(C(=O)[N-]c2nnc(C3CC3)s2)sc2nc(C)nc(C)c12 ZINC000030604853 563910017 /nfs/dbraw/zinc/91/00/17/563910017.db2.gz QLRIRLXRQWCXPC-UHFFFAOYSA-N -1 3 345.453 3.598 50 0 EHAAHM CC(C)[C@H]1CC[C@H](C)CCN1C(=O)c1c[n-]c2ccccc2c1=O ZINC000071914179 563932277 /nfs/dbraw/zinc/93/22/77/563932277.db2.gz UOQIHUOZYXYHQR-KBXCAEBGSA-N -1 3 326.440 3.815 50 0 EHAAHM Cc1csc([C@@H]([N-]S(=O)(=O)c2ccccc2Cl)C2CC2)n1 ZINC000096428396 563952261 /nfs/dbraw/zinc/95/22/61/563952261.db2.gz VHKPIECIHXRQAI-ZDUSSCGKSA-N -1 3 342.873 3.535 50 0 EHAAHM CCOC(=O)c1csc([N-]c2ncnc3sc(C)c(C)c32)n1 ZINC000045913817 564028885 /nfs/dbraw/zinc/02/88/85/564028885.db2.gz IRYHLSQDECSYEP-UHFFFAOYSA-N -1 3 334.426 3.685 50 0 EHAAHM Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)[n-]c3n2)cc1 ZINC000006585751 564033217 /nfs/dbraw/zinc/03/32/17/564033217.db2.gz RCIBBSKHRWQAKR-UHFFFAOYSA-N -1 3 337.326 3.601 50 0 EHAAHM O=S(=O)([N-]C1CCCCC1)c1ccc(Cl)cc1C(F)(F)F ZINC000005938109 564057172 /nfs/dbraw/zinc/05/71/72/564057172.db2.gz JOUFKFZDAFGDKR-UHFFFAOYSA-N -1 3 341.782 3.970 50 0 EHAAHM Cc1ccc(-c2csc(NC(=O)c3ccc4n[n-]nc4c3)n2)cc1C ZINC000012559815 564059455 /nfs/dbraw/zinc/05/94/55/564059455.db2.gz BFNYWFGSADQIMM-UHFFFAOYSA-N -1 3 349.419 3.951 50 0 EHAAHM O=C(Nc1ncccc1[O-])c1ccc(SCc2cscn2)cc1 ZINC000012589039 564060192 /nfs/dbraw/zinc/06/01/92/564060192.db2.gz MKXKPYIWBCAUCL-UHFFFAOYSA-N -1 3 343.433 3.788 50 0 EHAAHM CC(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000000187833 564090443 /nfs/dbraw/zinc/09/04/43/564090443.db2.gz CSVSRMZSIDQBRX-MOPGFXCFSA-N -1 3 334.419 3.980 50 0 biogenic EHAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(-n3cccn3)cc2)c(C)c1 ZINC000006887428 564100728 /nfs/dbraw/zinc/10/07/28/564100728.db2.gz VMRQREYAAGSHNL-UHFFFAOYSA-N -1 3 341.436 3.598 50 0 EHAAHM CCOc1cc(C(=O)CCC(=O)NC2CCCCCC2)ccc1[O-] ZINC000007787354 564123346 /nfs/dbraw/zinc/12/33/46/564123346.db2.gz QCSKUDHICAILFO-UHFFFAOYSA-N -1 3 333.428 3.593 50 0 EHAAHM CCCc1cc(=O)[n-]c(C(=Cc2csc(N(C)C(C)=O)n2)CC)n1 ZINC000253535179 564133058 /nfs/dbraw/zinc/13/30/58/564133058.db2.gz UKKSIELAPARZGP-XYOKQWHBSA-N -1 3 346.456 3.525 50 0 EHAAHM O=c1nc(Cc2cncs2)[n-]c2scc(-c3cccs3)c21 ZINC000225452879 564134878 /nfs/dbraw/zinc/13/48/78/564134878.db2.gz AVQLPMNTCZLCFI-UHFFFAOYSA-N -1 3 331.447 3.760 50 0 EHAAHM CCN(CC)c1ccc(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c([O-])c1 ZINC000095956734 564142544 /nfs/dbraw/zinc/14/25/44/564142544.db2.gz IBIGGDUYKLXMNF-SFYZZRBRSA-N -1 3 342.483 3.889 50 0 EHAAHM CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)c1ccc([O-])cc1C ZINC000095976473 564143589 /nfs/dbraw/zinc/14/35/89/564143589.db2.gz OZZPKZREZKFIDU-PXAZEXFGSA-N -1 3 333.815 3.860 50 0 EHAAHM Cc1nc(SCc2cc(=O)c([O-])co2)n(C2CCCCC2)c1C ZINC000096411898 564147632 /nfs/dbraw/zinc/14/76/32/564147632.db2.gz TXZMDAKTAPFATM-UHFFFAOYSA-N -1 3 334.441 3.956 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)cc1 ZINC000003221554 564156203 /nfs/dbraw/zinc/15/62/03/564156203.db2.gz SPCMBHSHPURQNF-UHFFFAOYSA-N -1 3 330.453 3.786 50 0 EHAAHM CC(=O)c1sc2[n-]c(CN(C)C3CCC(C)CC3)nc(=O)c2c1C ZINC000008424826 564165195 /nfs/dbraw/zinc/16/51/95/564165195.db2.gz PMLMGEJZRPRTMF-UHFFFAOYSA-N -1 3 347.484 3.506 50 0 EHAAHM O=C([N-]c1c(F)cccc1F)c1nc(C2CC2)n(-c2ccccc2)n1 ZINC000069570617 564170609 /nfs/dbraw/zinc/17/06/09/564170609.db2.gz YQKGQGYGFFZWDU-UHFFFAOYSA-N -1 3 340.333 3.675 50 0 EHAAHM Cc1ccc(C(=O)N(Cc2ccsc2)C[C@@H]2CCCO2)c([O-])c1 ZINC000055384604 214315378 /nfs/dbraw/zinc/31/53/78/214315378.db2.gz JQXYJOZZRLQKRK-HNNXBMFYSA-N -1 3 331.437 3.584 50 0 EHAAHM Cc1cccc(C(=O)N2NC3=C(CCCCC3)[C@@]2([O-])C(F)(F)F)c1 ZINC000004524740 210214110 /nfs/dbraw/zinc/21/41/10/210214110.db2.gz MXYFQCPBKRXFOP-CZUORRHYSA-N -1 3 340.345 3.638 50 0 EHAAHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(C)cc2)N1 ZINC000004104570 210120349 /nfs/dbraw/zinc/12/03/49/210120349.db2.gz NMKPOMKBHHTLHE-OAHLLOKOSA-N -1 3 328.334 3.638 50 0 EHAAHM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000003348283 210015221 /nfs/dbraw/zinc/01/52/21/210015221.db2.gz LYHVHALSLJNOLA-UHFFFAOYSA-N -1 3 349.305 3.834 50 0 EHAAHM O=C([N-]c1nc2c(cccc2F)s1)c1cc(-c2ccco2)on1 ZINC000036709483 213112071 /nfs/dbraw/zinc/11/20/71/213112071.db2.gz RGIKGSIYPHMRNC-UHFFFAOYSA-N -1 3 329.312 3.936 50 0 EHAAHM Cc1csc([N-]C(=O)c2nnsc2-c2ccc(Cl)cc2)n1 ZINC000072242921 216082593 /nfs/dbraw/zinc/08/25/93/216082593.db2.gz AYRRADIZYIJXIB-UHFFFAOYSA-N -1 3 336.829 3.876 50 0 EHAAHM COc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])[nH]n2)c1 ZINC000072238551 216077282 /nfs/dbraw/zinc/07/72/82/216077282.db2.gz MVYSMGPJCGIGLB-UHFFFAOYSA-N -1 3 343.770 3.697 50 0 EHAAHM COc1cccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])n[nH]2)c1 ZINC000072238551 216077286 /nfs/dbraw/zinc/07/72/86/216077286.db2.gz MVYSMGPJCGIGLB-UHFFFAOYSA-N -1 3 343.770 3.697 50 0 EHAAHM COc1ccc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c([O-])c1 ZINC000023546898 212382993 /nfs/dbraw/zinc/38/29/93/212382993.db2.gz HSFJFECTAVNMJO-JTQLQIEISA-N -1 3 339.313 3.911 50 0 EHAAHM O=C(COc1ccc(Cl)c2ccccc12)Nc1ncccc1[O-] ZINC000022264398 212286305 /nfs/dbraw/zinc/28/63/05/212286305.db2.gz MPYGMEDLQFUDRB-UHFFFAOYSA-N -1 3 328.755 3.611 50 0 EHAAHM COc1ccc(-c2ccc(CCC(=O)Nc3ncccc3[O-])o2)cc1 ZINC000012527222 211399166 /nfs/dbraw/zinc/39/91/66/211399166.db2.gz RZWQSKMPCPJBOG-UHFFFAOYSA-N -1 3 338.363 3.627 50 0 EHAAHM Cc1cc(O[C@H](C)C(=O)[N-]c2onc3c2CCCC3)ccc1Cl ZINC000011914856 211267221 /nfs/dbraw/zinc/26/72/21/211267221.db2.gz XIFPQYYZLQUPBP-LLVKDONJSA-N -1 3 334.803 3.921 50 0 EHAAHM CS(=O)(=O)[N-]c1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1 ZINC000011163937 211205835 /nfs/dbraw/zinc/20/58/35/211205835.db2.gz CNZRHAXXATZUCE-UHFFFAOYSA-N -1 3 349.795 3.689 50 0 EHAAHM O=S(=O)([N-][C@H]1CCc2ccccc21)c1cc(Cl)ccc1Cl ZINC000010752333 211188686 /nfs/dbraw/zinc/18/86/86/211188686.db2.gz IQYSNFQFKJTXCE-AWEZNQCLSA-N -1 3 342.247 3.959 50 0 EHAAHM O=S(=O)([N-][C@@H]1CCc2ccccc21)c1cc(Cl)cc(Cl)c1 ZINC000010752587 211187830 /nfs/dbraw/zinc/18/78/30/211187830.db2.gz JUTZIWWHQMZJMH-OAHLLOKOSA-N -1 3 342.247 3.959 50 0 EHAAHM CC[C@@](C)(CC(=O)[N-]C1=NCCS1)Cc1nc2ccccc2s1 ZINC000009749408 211122871 /nfs/dbraw/zinc/12/28/71/211122871.db2.gz PQUKPSNIYILDJA-KRWDZBQOSA-N -1 3 347.509 3.864 50 0 EHAAHM O=S(=O)([N-]C1CCCC1)c1ccc(-c2cnc(C3CC3)o2)s1 ZINC000065004033 258062504 /nfs/dbraw/zinc/06/25/04/258062504.db2.gz TYKLDPPXHRJLMC-UHFFFAOYSA-N -1 3 338.454 3.501 50 0 EHAAHM O=S(=O)([N-]c1ccc2nc(C3CCC3)[nH]c2c1)c1ccccc1 ZINC000176582244 518202795 /nfs/dbraw/zinc/20/27/95/518202795.db2.gz JZOKLZGVRONABT-UHFFFAOYSA-N -1 3 327.409 3.631 50 0 EHAAHM CC(C)c1cc(C(=O)N(C)Cc2cnccn2)c([O-])c(C(C)C)c1 ZINC000172234360 528014026 /nfs/dbraw/zinc/01/40/26/528014026.db2.gz SUWQVYZITGZZTN-UHFFFAOYSA-N -1 3 327.428 3.701 50 0 EHAAHM COc1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1OC ZINC000000270124 563269530 /nfs/dbraw/zinc/26/95/30/563269530.db2.gz JBQWKEGAGLVSIC-UHFFFAOYSA-N -1 3 349.452 3.703 50 0 biogenic EHAAHM O=C([N-]c1nnc(CSCc2ccccc2)s1)c1ccco1 ZINC000002476259 563433484 /nfs/dbraw/zinc/43/34/84/563433484.db2.gz VKUABUJWEUMOMM-UHFFFAOYSA-N -1 3 331.422 3.817 50 0 EHAAHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2)[nH]c2ccc(O)cc21 ZINC000006475935 563568844 /nfs/dbraw/zinc/56/88/44/563568844.db2.gz IAUZTOZLTFSMIE-UHFFFAOYSA-N -1 3 328.327 3.577 50 0 in-vivo EHAAHM O=S(=O)([N-]Cc1ccc(-c2ccc(F)cc2)o1)c1ccccc1F ZINC000032759607 563726361 /nfs/dbraw/zinc/72/63/61/563726361.db2.gz QBURWFSPMVYWPW-UHFFFAOYSA-N -1 3 349.358 3.703 50 0 EHAAHM CCc1nnc([N-]C(=O)c2cc3c(C)nn(CC(C)C)c3s2)s1 ZINC000014095647 563740391 /nfs/dbraw/zinc/74/03/91/563740391.db2.gz YSLHTBWIVOXOFS-UHFFFAOYSA-N -1 3 349.485 3.728 50 0 EHAAHM Cc1ccc(-c2cc([N-]C(=O)CN(C)Cc3cccs3)on2)cc1 ZINC000014165230 563746392 /nfs/dbraw/zinc/74/63/92/563746392.db2.gz LQULEUGQKNOHIH-UHFFFAOYSA-N -1 3 341.436 3.782 50 0 EHAAHM CC1CCN([C@@H](CNC(=O)c2ccccc2[O-])c2cccs2)CC1 ZINC000027573562 563896622 /nfs/dbraw/zinc/89/66/22/563896622.db2.gz FGSWEXJCUMHLFU-INIZCTEOSA-N -1 3 344.480 3.657 50 0 EHAAHM CC(C)c1cc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCCC2)on1 ZINC000065423380 563960673 /nfs/dbraw/zinc/96/06/73/563960673.db2.gz USWLOJBGPWEPQH-LBPRGKRZSA-N -1 3 344.415 3.679 50 0 EHAAHM CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c([O-])cc1O ZINC000018114979 564018077 /nfs/dbraw/zinc/01/80/77/564018077.db2.gz APQCBAKMOBMKMP-UHFFFAOYSA-N -1 3 348.406 3.912 50 0 EHAAHM Cc1c2ccccc2oc1C(=O)[N-]c1nnc(C(F)(F)F)s1 ZINC000001053903 564054196 /nfs/dbraw/zinc/05/41/96/564054196.db2.gz HGHLBIBEUKQKNI-UHFFFAOYSA-N -1 3 327.287 3.864 50 0 EHAAHM O=C(Nc1ccccc1[O-])c1ccccc1OCc1cscn1 ZINC000073557262 564060425 /nfs/dbraw/zinc/06/04/25/564060425.db2.gz ATZXQUDABWBRMA-UHFFFAOYSA-N -1 3 326.377 3.680 50 0 EHAAHM Cc1cccc(CSc2nc3c(nc[n-]c3=O)n2-c2ccccc2)c1 ZINC000075346019 564081947 /nfs/dbraw/zinc/08/19/47/564081947.db2.gz WZDSTBHHTRLGJO-UHFFFAOYSA-N -1 3 348.431 3.710 50 0 EHAAHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000006887433 564100722 /nfs/dbraw/zinc/10/07/22/564100722.db2.gz RIAOEXKDCAUCAC-UHFFFAOYSA-N -1 3 341.436 3.544 50 0 EHAAHM CCCn1cc(S(=O)(=O)[N-]c2ccccc2Cl)c2cccnc21 ZINC000065242278 564103404 /nfs/dbraw/zinc/10/34/04/564103404.db2.gz XJKXMMSAJKNKJJ-UHFFFAOYSA-N -1 3 349.843 3.901 50 0 EHAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)c1 ZINC000007053376 564103948 /nfs/dbraw/zinc/10/39/48/564103948.db2.gz KIOVZCNOKOPXGA-UHFFFAOYSA-N -1 3 347.436 3.574 50 0 EHAAHM COC(=O)c1cnc(SCc2csc(Cc3ccccc3)n2)[n-]1 ZINC000170617988 564110087 /nfs/dbraw/zinc/11/00/87/564110087.db2.gz WVELIAQDJFKZHK-UHFFFAOYSA-N -1 3 345.449 3.536 50 0 EHAAHM O=c1[n-]c(-c2ccc(Cl)cn2)nc2cc(C(F)(F)F)ccc12 ZINC000089800393 564113955 /nfs/dbraw/zinc/11/39/55/564113955.db2.gz BPUSPCDPUIIXOE-UHFFFAOYSA-N -1 3 325.677 3.657 50 0 EHAAHM O=C(CSCc1cscn1)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000153379116 564118343 /nfs/dbraw/zinc/11/83/43/564118343.db2.gz KNFHJZGHQKHKEC-UHFFFAOYSA-N -1 3 348.371 3.739 50 0 EHAAHM COc1cc(C=NNc2cccc(C)c2)cc(Br)c1[O-] ZINC000254478177 1039910889 /nfs/dbraw/zinc/91/08/89/1039910889.db2.gz POJOLOHJNYACKJ-UHFFFAOYSA-N -1 3 335.201 3.918 50 0 EHAAHM O=S(=O)([O-])[C@@H]1CCCN(Cc2ccc(C3CCCCC3)cc2)C1 ZINC000888096461 1043240217 /nfs/dbraw/zinc/24/02/17/1043240217.db2.gz VZNLDXUUGYMFBN-GOSISDBHSA-N -1 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Cc1ccc(-c2csc3[n-]c(CN4CCCCC4)nc(=O)c23)cc1 ZINC000036203783 213076583 /nfs/dbraw/zinc/07/65/83/213076583.db2.gz JRYINMHFXXUSOL-UHFFFAOYSA-N -1 3 339.464 3.946 50 0 EHAAHM Cc1nn(C)c(C)c1[C@H]1SC(C)=Nc2c1c(=O)[n-]n2C1CCCC1 ZINC000071283966 215753201 /nfs/dbraw/zinc/75/32/01/215753201.db2.gz UICSHDRXCQXSOC-OAHLLOKOSA-N -1 3 345.472 3.940 50 0 EHAAHM CCOC(=O)c1c([N-]C(=O)c2cc(CC)on2)sc2c1CCCC2 ZINC000020191941 212109381 /nfs/dbraw/zinc/10/93/81/212109381.db2.gz QXOFBIBGFXVHSK-UHFFFAOYSA-N -1 3 348.424 3.606 50 0 EHAAHM O=C(c1ccc2n[n-]nc2c1)N1CCCC[C@@H]1CCc1cccs1 ZINC000077516923 216925681 /nfs/dbraw/zinc/92/56/81/216925681.db2.gz PMGABPLJIRPEKA-CQSZACIVSA-N -1 3 340.452 3.647 50 0 EHAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1F ZINC000080053530 217275143 /nfs/dbraw/zinc/27/51/43/217275143.db2.gz ZCVPPJBKNZSXHL-UHFFFAOYSA-N -1 3 344.205 3.697 50 0 EHAAHM C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1[O-] ZINC000009478793 211088492 /nfs/dbraw/zinc/08/84/92/211088492.db2.gz VFDNHXIYXJKYMR-SNVBAGLBSA-N -1 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COc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)ccc1[O-] ZINC000077504210 563969996 /nfs/dbraw/zinc/96/99/96/563969996.db2.gz WMQHAONHVSCHDG-INIZCTEOSA-N -1 3 329.371 3.907 50 0 EHAAHM COc1ccc(OC)c([C@H]2C[C@@H]2C(=O)Nc2c([O-])cccc2Cl)c1 ZINC000408518026 563992906 /nfs/dbraw/zinc/99/29/06/563992906.db2.gz SBWZJPDNIKWTSI-YPMHNXCESA-N -1 3 347.798 3.805 50 0 EHAAHM CC(C)CCNc1nc(C(=O)[N-]c2nnc(C(C)C)s2)cs1 ZINC000044901179 564027610 /nfs/dbraw/zinc/02/76/10/564027610.db2.gz JHGMCDAUHHBIHK-UHFFFAOYSA-N -1 3 339.490 3.828 50 0 EHAAHM CCOc1ccccc1CNCc1c2ccccc2n(C)c1C(=O)[O-] ZINC000006899754 564033811 /nfs/dbraw/zinc/03/38/11/564033811.db2.gz ZMWULUXMIWXYQV-UHFFFAOYSA-N -1 3 338.407 3.565 50 0 EHAAHM CC(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000000187837 564090460 /nfs/dbraw/zinc/09/04/60/564090460.db2.gz CSVSRMZSIDQBRX-RTBURBONSA-N -1 3 334.419 3.980 50 0 biogenic EHAAHM CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000007053943 564103943 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ZINC000069737849 564171833 /nfs/dbraw/zinc/17/18/33/564171833.db2.gz ARLHBQWWLFKNMS-UHFFFAOYSA-N -1 3 348.840 3.990 50 0 EHAAHM CCOC(=O)c1cnc(C(C)=Cc2ccc(F)cc2Cl)[n-]c1=O ZINC000340124687 1021552805 /nfs/dbraw/zinc/55/28/05/1021552805.db2.gz LESTYQAACUJAIX-TWGQIWQCSA-N -1 3 336.750 3.712 50 0 EHAAHM CCC(CC)n1ncc(C(=O)Nc2cccc(C(C)=O)c2[O-])c1C ZINC000436946300 1029330716 /nfs/dbraw/zinc/33/07/16/1029330716.db2.gz AFZGPKZAQJTJAW-UHFFFAOYSA-N -1 3 329.400 3.713 50 0 EHAAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc4ncccc4c3)C12 ZINC000102736686 219226137 /nfs/dbraw/zinc/22/61/37/219226137.db2.gz BJCXGJAZAAMXJP-MRXNPFEDSA-N -1 3 333.351 3.853 50 0 EHAAHM O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1-c1nnn[n-]1 ZINC000038494139 213212318 /nfs/dbraw/zinc/21/23/18/213212318.db2.gz ZETMAGWCNKGLSY-UHFFFAOYSA-N -1 3 348.288 3.530 50 0 EHAAHM O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1-c1nn[n-]n1 ZINC000038494139 213212320 /nfs/dbraw/zinc/21/23/20/213212320.db2.gz ZETMAGWCNKGLSY-UHFFFAOYSA-N -1 3 348.288 3.530 50 0 EHAAHM COCc1nnc([N-]C(=O)c2ccc(-c3ccccc3Cl)o2)s1 ZINC000072404528 216195723 /nfs/dbraw/zinc/19/57/23/216195723.db2.gz YPRPHUIMCPMBMV-UHFFFAOYSA-N -1 3 349.799 3.850 50 0 EHAAHM CCc1cc(C(=O)[N-]c2c(F)cc(F)cc2Br)no1 ZINC000020191944 212110335 /nfs/dbraw/zinc/11/03/35/212110335.db2.gz ZPKWJSOFZQPEMV-UHFFFAOYSA-N -1 3 331.116 3.530 50 0 EHAAHM O=S(=O)([N-]CC1(c2ccc(F)cc2)CC1)c1ccc(Cl)s1 ZINC000011901924 211264311 /nfs/dbraw/zinc/26/43/11/211264311.db2.gz XVJGDDZLMFVIDR-UHFFFAOYSA-N -1 3 345.848 3.551 50 0 EHAAHM Cc1cc(OCC(=O)[N-]c2onc3c2C[C@@H](C)CC3)ccc1Cl ZINC000011915485 211268281 /nfs/dbraw/zinc/26/82/81/211268281.db2.gz KRMLEKZQJXOPSI-JTQLQIEISA-N -1 3 334.803 3.779 50 0 EHAAHM O=S(=O)([N-][C@@H]1CCc2ccccc21)c1c(Cl)cccc1Cl ZINC000010752519 211188999 /nfs/dbraw/zinc/18/89/99/211188999.db2.gz CBWFAGPUKFQRCF-CQSZACIVSA-N -1 3 342.247 3.959 50 0 EHAAHM Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2[O-])c1 ZINC000009503565 211094106 /nfs/dbraw/zinc/09/41/06/211094106.db2.gz FVFXCVTYHHOCQH-UHFFFAOYSA-N -1 3 338.363 3.828 50 0 EHAAHM CCn1c2cc(OC)ccc2c(CNCc2ccccc2)c1C(=O)[O-] ZINC000009532641 211100425 /nfs/dbraw/zinc/10/04/25/211100425.db2.gz NKPBJEHJZWRGRM-UHFFFAOYSA-N -1 3 338.407 3.658 50 0 EHAAHM CCC(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H](C)[C@@H]2c2ccccc2)c1 ZINC000095438348 218382125 /nfs/dbraw/zinc/38/21/25/218382125.db2.gz DHFOQQZNAXGGQS-BFUOFWGJSA-N -1 3 338.407 3.574 50 0 EHAAHM CCC(=O)Nc1ccc([O-])c(C(=O)N2C[C@@H](C)[C@H]2c2ccccc2)c1 ZINC000095438350 218382134 /nfs/dbraw/zinc/38/21/34/218382134.db2.gz DHFOQQZNAXGGQS-YJYMSZOUSA-N -1 3 338.407 3.574 50 0 EHAAHM CCc1nnc([N-]C(=O)c2ccc(COc3ccccc3C)o2)s1 ZINC000005032982 210368931 /nfs/dbraw/zinc/36/89/31/210368931.db2.gz ZBXHHBDPWYUCOA-UHFFFAOYSA-N -1 3 343.408 3.833 50 0 EHAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1C ZINC000000617142 563359128 /nfs/dbraw/zinc/35/91/28/563359128.db2.gz JCPGLWHANFNYHP-UHFFFAOYSA-N -1 3 329.780 3.597 50 0 EHAAHM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(Cl)cc2)N1 ZINC000000186642 563255544 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COc1ccccc1NC(=O)c1cnc2c(Cl)cccc2c1[O-] ZINC000013730749 563719462 /nfs/dbraw/zinc/71/94/62/563719462.db2.gz KBXVKELVFMLQNL-UHFFFAOYSA-N -1 3 328.755 3.855 50 0 EHAAHM Cc1cc(C(=O)CSc2nnc(-c3ccco3)[n-]2)c(C)n1C1CC1 ZINC000032873571 563770975 /nfs/dbraw/zinc/77/09/75/563770975.db2.gz KFFKJQRNYXRSJJ-UHFFFAOYSA-N -1 3 342.424 3.793 50 0 EHAAHM Cc1cc(C(=O)CSc2nc(-c3ccco3)n[n-]2)c(C)n1C1CC1 ZINC000032873571 563770979 /nfs/dbraw/zinc/77/09/79/563770979.db2.gz KFFKJQRNYXRSJJ-UHFFFAOYSA-N -1 3 342.424 3.793 50 0 EHAAHM Cc1cc(C(=O)CSc2n[n-]c(-c3ccco3)n2)c(C)n1C1CC1 ZINC000032873571 563770981 /nfs/dbraw/zinc/77/09/81/563770981.db2.gz KFFKJQRNYXRSJJ-UHFFFAOYSA-N -1 3 342.424 3.793 50 0 EHAAHM Cc1cc([N-]C(=O)[C@@H](C)Nc2ccc3oc(C(C)C)nc3c2)on1 ZINC000027044977 563894542 /nfs/dbraw/zinc/89/45/42/563894542.db2.gz JKZBOWOWYIPWCK-LLVKDONJSA-N -1 3 328.372 3.687 50 0 EHAAHM Cc1cccc2c1N[C@@H](c1c(F)c(F)c(F)c(F)c1F)[N-]C2=O ZINC000028923592 563904720 /nfs/dbraw/zinc/90/47/20/563904720.db2.gz 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Cc1ccc(CCC2CCN(C(=O)c3ccc4n[n-]nc4c3)CC2)cc1 ZINC000010961305 211197985 /nfs/dbraw/zinc/19/79/85/211197985.db2.gz PDXKJMRCUPGEPS-UHFFFAOYSA-N -1 3 348.450 3.751 50 0 EHAAHM CCCCCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000009789420 211123757 /nfs/dbraw/zinc/12/37/57/211123757.db2.gz KFPUUVYDEHALFL-UHFFFAOYSA-N -1 3 332.404 3.943 50 0 EHAAHM Cc1cccc(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C ZINC000005017742 210363596 /nfs/dbraw/zinc/36/35/96/210363596.db2.gz FEMKZMMLDZRAGG-UHFFFAOYSA-N -1 3 344.465 3.881 50 0 EHAAHM Cc1ccc(C(=O)N2NC3=C(CCCCC3)[C@@]2([O-])C(F)(F)F)cc1 ZINC000000078010 563217889 /nfs/dbraw/zinc/21/78/89/563217889.db2.gz KOGWCOHMMGFNFU-XJKSGUPXSA-N -1 3 340.345 3.638 50 0 EHAAHM O=S(=O)(Cc1ccccc1)[N-]c1ccc(Br)cc1F ZINC000000184242 563255197 /nfs/dbraw/zinc/25/51/97/563255197.db2.gz SVEFUFXUMIAOPW-UHFFFAOYSA-N -1 3 344.205 3.530 50 0 EHAAHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2Cl)N1 ZINC000000447156 563317810 /nfs/dbraw/zinc/31/78/10/563317810.db2.gz GVTXDSJXAWTBIF-CYBMUJFWSA-N 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O=c1[n-]n(C2CCCC2)c2c1[C@@H](c1ccccc1F)SCC(=O)N2 ZINC000095475104 564141425 /nfs/dbraw/zinc/14/14/25/564141425.db2.gz IXKKEXXJVNZFMT-OAHLLOKOSA-N -1 3 347.415 3.855 50 0 EHAAHM Fc1ccccc1-c1nnc(Sc2nccc(C(F)(F)F)n2)[n-]1 ZINC000029523679 564153698 /nfs/dbraw/zinc/15/36/98/564153698.db2.gz GJRLUFGUDILPKM-UHFFFAOYSA-N -1 3 341.293 3.571 50 0 EHAAHM Fc1ccccc1-c1n[n-]c(Sc2nccc(C(F)(F)F)n2)n1 ZINC000029523679 564153699 /nfs/dbraw/zinc/15/36/99/564153699.db2.gz GJRLUFGUDILPKM-UHFFFAOYSA-N -1 3 341.293 3.571 50 0 EHAAHM Fc1ccccc1-c1nc(Sc2nccc(C(F)(F)F)n2)n[n-]1 ZINC000029523679 564153700 /nfs/dbraw/zinc/15/37/00/564153700.db2.gz GJRLUFGUDILPKM-UHFFFAOYSA-N -1 3 341.293 3.571 50 0 EHAAHM O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc2n[n-]nc2c1 ZINC000032462959 564161529 /nfs/dbraw/zinc/16/15/29/564161529.db2.gz CNTLIHAMLKGFOC-GFCCVEGCSA-N -1 3 344.827 3.578 50 0 EHAAHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1Cc1cc([O-])cc(C(F)(F)F)c1 ZINC000263532464 564162901 /nfs/dbraw/zinc/16/29/01/564162901.db2.gz 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O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cc2ccccc2cc1[O-] ZINC000036664141 213108402 /nfs/dbraw/zinc/10/84/02/213108402.db2.gz GBXJKLIBJXEMSO-LJQANCHMSA-N -1 3 346.430 3.550 50 0 EHAAHM Cc1cc(C(=O)Nc2ncccc2[O-])cc(C)c1OCc1cccnc1 ZINC000033221381 212906964 /nfs/dbraw/zinc/90/69/64/212906964.db2.gz KFUOWMKGCJFNOB-UHFFFAOYSA-N -1 3 349.390 3.630 50 0 EHAAHM Cc1ccc(F)c(S(=O)(=O)[N-][C@H]2CCCC[C@H]2C(F)(F)F)c1 ZINC000032412768 212800205 /nfs/dbraw/zinc/80/02/05/212800205.db2.gz JEVSCEBWDACUTD-PWSUYJOCSA-N -1 3 339.354 3.534 50 0 EHAAHM CC(=O)c1cccc(CN2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)c1 ZINC000072479679 216258510 /nfs/dbraw/zinc/25/85/10/216258510.db2.gz BNSROBVWQKAWNW-SFHVURJKSA-N -1 3 337.419 3.652 50 0 EHAAHM CN(C)[C@H](CNC(=O)c1cc2ccccc2cc1[O-])c1cccs1 ZINC000023819367 212396367 /nfs/dbraw/zinc/39/63/67/212396367.db2.gz RBNALHWAOCMDFM-MRXNPFEDSA-N -1 3 340.448 3.640 50 0 EHAAHM O=c1[n-]c(-c2ccc3cc[nH]c3n2)nc2ccc(Br)cc12 ZINC000253536241 244012083 /nfs/dbraw/zinc/01/20/83/244012083.db2.gz MDNVWZFZXSYNAP-UHFFFAOYSA-N -1 3 341.168 3.641 50 0 EHAAHM CC(C)c1cccc(N2C[C@@H](C(=O)Nc3ccccc3[O-])CC2=O)c1 ZINC000012933003 211488035 /nfs/dbraw/zinc/48/80/35/211488035.db2.gz SZBOBGWZOPXBNA-HNNXBMFYSA-N -1 3 338.407 3.507 50 0 EHAAHM Cc1cc(O[C@@H](C)C(=O)[N-]c2onc3c2CCCC3)ccc1Cl ZINC000011914857 211267723 /nfs/dbraw/zinc/26/77/23/211267723.db2.gz XIFPQYYZLQUPBP-NSHDSACASA-N -1 3 334.803 3.921 50 0 EHAAHM Cc1cccc([C@@H](C(=O)[O-])N2CCN(c3ccc(C)c(C)c3)CC2)c1 ZINC000091690170 218048280 /nfs/dbraw/zinc/04/82/80/218048280.db2.gz MYQWQSRTDCUXDD-FQEVSTJZSA-N -1 3 338.451 3.560 50 0 EHAAHM Cc1cccc([C@H](C(=O)[O-])N2CCN(c3ccc(C)c(C)c3)CC2)c1 ZINC000091690173 218048558 /nfs/dbraw/zinc/04/85/58/218048558.db2.gz MYQWQSRTDCUXDD-HXUWFJFHSA-N -1 3 338.451 3.560 50 0 EHAAHM O=S(=O)([N-][C@H](c1ccccc1)C1CC1)c1ccc(Cl)cc1F ZINC000010677585 211185657 /nfs/dbraw/zinc/18/56/57/211185657.db2.gz RQHYTPRUIFYBEU-MRXNPFEDSA-N -1 3 339.819 3.909 50 0 EHAAHM CC(C)(C)c1cc(CN2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)[nH]n1 ZINC000095360432 218293254 /nfs/dbraw/zinc/29/32/54/218293254.db2.gz NUONCNCLDACSNX-INIZCTEOSA-N -1 3 341.455 3.785 50 0 EHAAHM CCOc1ccccc1Oc1c(C)[nH]nc1-c1ccc(O)cc1[O-] ZINC000008973276 211024087 /nfs/dbraw/zinc/02/40/87/211024087.db2.gz DIYTXEUOJDUZNN-UHFFFAOYSA-N -1 3 326.352 3.987 50 0 EHAAHM CC[C@H]1SC([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)=NC1=O ZINC000008971290 211024112 /nfs/dbraw/zinc/02/41/12/211024112.db2.gz PFFNNHVMMLCMEA-SECBINFHSA-N -1 3 332.212 3.523 50 0 EHAAHM Cc1nc(C)c(C(=O)[N-]c2nnc(/C=C/c3ccco3)s2)s1 ZINC000096486903 218863332 /nfs/dbraw/zinc/86/33/32/218863332.db2.gz UWSNAKBEBDNASK-AATRIKPKSA-N -1 3 332.410 3.627 50 0 EHAAHM O=S(=O)([N-]c1ccccc1F)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000006929573 258052444 /nfs/dbraw/zinc/05/24/44/258052444.db2.gz QXFQLPQJBRBBSP-UHFFFAOYSA-N -1 3 344.411 3.987 50 0 EHAAHM COC(=O)c1cc(-c2ccccc2)sc1[N-]C(=O)c1cc(C)on1 ZINC000001054358 563370893 /nfs/dbraw/zinc/37/08/93/563370893.db2.gz LYDHSIPFVAMRHG-UHFFFAOYSA-N -1 3 342.376 3.750 50 0 EHAAHM COc1ccc(-c2ccc(C=C3SC(=O)[N-]C3=O)o2)cc1Cl ZINC000001231372 563380518 /nfs/dbraw/zinc/38/05/18/563380518.db2.gz AHNKTGYWNLDMJG-NTUHNPAUSA-N -1 3 335.768 3.933 50 0 EHAAHM CC(=O)Nc1cc(C(=O)Nc2cc(Cl)cc(C)c2[O-])ccc1C ZINC000071909947 563575967 /nfs/dbraw/zinc/57/59/67/563575967.db2.gz AIHUBVPTUWSSMN-UHFFFAOYSA-N -1 3 332.787 3.873 50 0 EHAAHM O=C(Nc1ccccc1[O-])C1(c2ccc(Br)cc2)CC1 ZINC000025616393 563886715 /nfs/dbraw/zinc/88/67/15/563886715.db2.gz KJXAIJDCZACARA-UHFFFAOYSA-N -1 3 332.197 3.825 50 0 EHAAHM COc1ccccc1O[C@@H](C)C(=O)[N-]c1cc(-c2ccccc2)no1 ZINC000027664439 563898569 /nfs/dbraw/zinc/89/85/69/563898569.db2.gz MZOHMPAORADZDO-ZDUSSCGKSA-N -1 3 338.363 3.756 50 0 EHAAHM COCc1cccc(NCc2cc(=O)oc3c(C)c([O-])ccc23)c1 ZINC000058232439 563940536 /nfs/dbraw/zinc/94/05/36/563940536.db2.gz DNHROAUGQMJLEZ-UHFFFAOYSA-N -1 3 325.364 3.566 50 0 EHAAHM Cc1cccc(-c2nc(C[C@@H](C)N(C)C(=O)OC(C)(C)C)no2)c1[O-] ZINC000097114118 563967913 /nfs/dbraw/zinc/96/79/13/563967913.db2.gz WEKFRFHMYSFXSD-GFCCVEGCSA-N -1 3 347.415 3.549 50 0 EHAAHM CCCN1CCc2nc(SCc3ccccc3Cl)[n-]c(=O)c2C1 ZINC000033287219 563972992 /nfs/dbraw/zinc/97/29/92/563972992.db2.gz TYOYVKKJEFHLTP-UHFFFAOYSA-N -1 3 349.887 3.896 50 0 EHAAHM CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2Cl)N1 ZINC000000081547 563974838 /nfs/dbraw/zinc/97/48/38/563974838.db2.gz FZUIVSBWWDJWOO-CQSZACIVSA-N -1 3 348.752 3.839 50 0 EHAAHM CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCO3)c([O-])cc1O ZINC000000407291 563997628 /nfs/dbraw/zinc/99/76/28/563997628.db2.gz DQHINLRBHBGMIH-UHFFFAOYSA-N -1 3 338.363 3.754 50 0 biogenic EHAAHM O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1csc(-c2ccco2)n1 ZINC000274843361 564008442 /nfs/dbraw/zinc/00/84/42/564008442.db2.gz PZQMSXBBKYVPGR-XBFCOCLRSA-N -1 3 332.425 3.621 50 0 EHAAHM O=C1c2ccccc2CN1c1n[nH]cc1-c1cc(Cl)ccc1[O-] ZINC000583651946 564018339 /nfs/dbraw/zinc/01/83/39/564018339.db2.gz VVOJEFNZYRPKGF-UHFFFAOYSA-N -1 3 325.755 3.596 50 0 EHAAHM Cc1cccc2sc(NC(=O)c3c[n-]c4ccccc4c3=O)nc21 ZINC000046017137 564029192 /nfs/dbraw/zinc/02/91/92/564029192.db2.gz KRQXNKOYDFIAKO-UHFFFAOYSA-N -1 3 335.388 3.699 50 0 EHAAHM Cc1cccc2sc(NC(=O)c3cnc4ccccc4c3[O-])nc21 ZINC000046017137 564029193 /nfs/dbraw/zinc/02/91/93/564029193.db2.gz KRQXNKOYDFIAKO-UHFFFAOYSA-N -1 3 335.388 3.699 50 0 EHAAHM O=C(Nc1ccccc1C(F)(F)F)c1c[n-]c2ccccc2c1=O ZINC000016649037 564066101 /nfs/dbraw/zinc/06/61/01/564066101.db2.gz NZFMAZJBGUUWJF-UHFFFAOYSA-N -1 3 332.281 3.799 50 0 EHAAHM O=C(Nc1ccccc1C(F)(F)F)c1cnc2ccccc2c1[O-] ZINC000016649037 564066102 /nfs/dbraw/zinc/06/61/02/564066102.db2.gz NZFMAZJBGUUWJF-UHFFFAOYSA-N -1 3 332.281 3.799 50 0 EHAAHM Cc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)c([O-])c1 ZINC000012755350 564067230 /nfs/dbraw/zinc/06/72/30/564067230.db2.gz JNIFOUPEMMBRAR-UHFFFAOYSA-N -1 3 333.391 3.627 50 0 EHAAHM O=C(c1ccc2ccccc2c1)N1NC(C2CC2)=C[C@@]1([O-])C(F)(F)F ZINC000006345412 564085223 /nfs/dbraw/zinc/08/52/23/564085223.db2.gz IKZQMPHDJRAZSS-QGZVFWFLSA-N -1 3 348.324 3.703 50 0 EHAAHM O=C(Nc1cccc(-n2cccc2)c1)c1c[n-]c2ccccc2c1=O ZINC000065623045 564108497 /nfs/dbraw/zinc/10/84/97/564108497.db2.gz KVWWIMGGIQQHLJ-UHFFFAOYSA-N -1 3 329.359 3.571 50 0 EHAAHM O=C(Nc1cccc(-n2cccc2)c1)c1cnc2ccccc2c1[O-] ZINC000065623045 564108498 /nfs/dbraw/zinc/10/84/98/564108498.db2.gz KVWWIMGGIQQHLJ-UHFFFAOYSA-N -1 3 329.359 3.571 50 0 EHAAHM CCNc1cc(F)ccc1NC(=O)c1cc(-c2ccc(C)o2)[n-]n1 ZINC000170594394 564109012 /nfs/dbraw/zinc/10/90/12/564109012.db2.gz HZFWTSXQZSFQLE-UHFFFAOYSA-N -1 3 328.347 3.801 50 0 EHAAHM CCNc1cc(F)ccc1NC(=O)c1cc(-c2ccc(C)o2)n[n-]1 ZINC000170594394 564109013 /nfs/dbraw/zinc/10/90/13/564109013.db2.gz HZFWTSXQZSFQLE-UHFFFAOYSA-N -1 3 328.347 3.801 50 0 EHAAHM Fc1cc(CNc2cccc(-c3nnn[n-]3)c2)cc(C(F)(F)F)c1 ZINC000095972559 564143456 /nfs/dbraw/zinc/14/34/56/564143456.db2.gz MALRYYCHDXTFAA-UHFFFAOYSA-N -1 3 337.280 3.637 50 0 EHAAHM Fc1cc(CNc2cccc(-c3nn[n-]n3)c2)cc(C(F)(F)F)c1 ZINC000095972559 564143457 /nfs/dbraw/zinc/14/34/57/564143457.db2.gz MALRYYCHDXTFAA-UHFFFAOYSA-N -1 3 337.280 3.637 50 0 EHAAHM O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc2n[n-]nc2c1 ZINC000032462961 564161512 /nfs/dbraw/zinc/16/15/12/564161512.db2.gz CNTLIHAMLKGFOC-LBPRGKRZSA-N -1 3 344.827 3.578 50 0 EHAAHM Cc1noc(-c2ccsc2[N-]C(=O)c2ccc(F)c(F)c2F)n1 ZINC000244998729 564168584 /nfs/dbraw/zinc/16/85/84/564168584.db2.gz KRBPXBMKICCBJX-UHFFFAOYSA-N -1 3 339.298 3.776 50 0 EHAAHM O=C1[N-]C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)c2ccccc21 ZINC000032820134 1122142272 /nfs/dbraw/zinc/14/22/72/1122142272.db2.gz MNVZBAKVUNBYDS-GZTJUZNOSA-N -1 3 333.318 3.896 50 0 EHAAHM Cc1cccc(S(=O)(=O)[N-]c2ccc(Oc3ccncc3)cc2)c1 ZINC000050534618 214059447 /nfs/dbraw/zinc/05/94/47/214059447.db2.gz UKINHFLBJNRCAW-UHFFFAOYSA-N -1 3 340.404 3.983 50 0 EHAAHM O=C(OCCOc1c(Cl)cccc1Cl)c1ccc([O-])cc1O ZINC000003447851 210042260 /nfs/dbraw/zinc/04/22/60/210042260.db2.gz GCHPLBNYWJUAEK-UHFFFAOYSA-N -1 3 343.162 3.640 50 0 EHAAHM CCCc1cc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)cc1[O-] ZINC000000138886 209444725 /nfs/dbraw/zinc/44/47/25/209444725.db2.gz YUGBBGHXLVNUFM-UHFFFAOYSA-N -1 3 342.391 3.637 50 0 biogenic EHAAHM Cc1nc2sc([C@H](c3cccc(F)c3)N3CCCCC3)c([O-])n2n1 ZINC000023157331 212357197 /nfs/dbraw/zinc/35/71/97/212357197.db2.gz DGGFCYMBRFFMSV-AWEZNQCLSA-N -1 3 346.431 3.519 50 0 EHAAHM Cc1c(CN(C)C(=O)Cc2ccc([O-])c(F)c2)[nH]c2ccccc12 ZINC000214982595 241098795 /nfs/dbraw/zinc/09/87/95/241098795.db2.gz AWMMOULEBZRJRG-UHFFFAOYSA-N -1 3 326.371 3.522 50 0 EHAAHM COc1cc(Cl)c(C)cc1NC(=O)c1n[n-]nc1-c1ccccc1 ZINC000206651026 241046808 /nfs/dbraw/zinc/04/68/08/241046808.db2.gz RESPFVUKSOSMKE-UHFFFAOYSA-N -1 3 342.786 3.694 50 0 EHAAHM COc1ccc([N-]S(=O)(=O)c2ccc3cccc4c3c2CC4)cc1 ZINC000007719123 210836821 /nfs/dbraw/zinc/83/68/21/210836821.db2.gz MCAZDGGFLOZHML-UHFFFAOYSA-N -1 3 339.416 3.748 50 0 EHAAHM C[C@@H](NC(=O)CSc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000005017985 210363486 /nfs/dbraw/zinc/36/34/86/210363486.db2.gz ODFFHFYTUABCSP-LLVKDONJSA-N -1 3 344.465 3.503 50 0 EHAAHM O=C(CSc1ccc(Br)cc1)Nc1ccccc1[O-] ZINC000004868486 210308885 /nfs/dbraw/zinc/30/88/85/210308885.db2.gz FIDFPPCQIWKPRK-UHFFFAOYSA-N -1 3 338.226 3.886 50 0 EHAAHM O=S(=O)([N-]c1ccccc1Br)c1ccc(F)c(F)c1 ZINC000007052529 563594223 /nfs/dbraw/zinc/59/42/23/563594223.db2.gz CGMRMCLGRWAXOI-UHFFFAOYSA-N -1 3 348.168 3.528 50 0 EHAAHM Cc1ccc(C(=O)N2NC(C3CCCCC3)=C[C@]2([O-])C(F)(F)F)o1 ZINC000000304432 563277465 /nfs/dbraw/zinc/27/74/65/563277465.db2.gz URHGIDFKEZNJQH-HNNXBMFYSA-N -1 3 344.333 3.621 50 0 EHAAHM O=S(=O)([N-]CCSCc1ccc(Cl)cc1)c1cccs1 ZINC000002969686 563465080 /nfs/dbraw/zinc/46/50/80/563465080.db2.gz YQNZQTHVGRZGMU-UHFFFAOYSA-N -1 3 347.914 3.613 50 0 EHAAHM O=C(Nc1cccc(Cl)c1)c1cnc2cc(F)cc(F)c2c1[O-] ZINC000032608168 563662370 /nfs/dbraw/zinc/66/23/70/563662370.db2.gz ZYMQZCUKWABOHD-UHFFFAOYSA-N -1 3 334.709 3.712 50 0 EHAAHM [O-]c1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000013126312 563689696 /nfs/dbraw/zinc/68/96/96/563689696.db2.gz PRKUXXGENAEQDX-UHFFFAOYSA-N -1 3 332.856 3.543 50 0 EHAAHM COC(=O)c1ccc(Cl)c([N-]C(=O)c2ncoc2-c2ccco2)c1 ZINC000072284631 563906285 /nfs/dbraw/zinc/90/62/85/563906285.db2.gz QSURQKKWDMDYON-UHFFFAOYSA-N -1 3 346.726 3.627 50 0 EHAAHM O=C(Nc1ccccc1[O-])c1cnn(Cc2ccccc2Cl)c1 ZINC000058370085 563944069 /nfs/dbraw/zinc/94/40/69/563944069.db2.gz XXTWMXLHTXQXOO-UHFFFAOYSA-N -1 3 327.771 3.543 50 0 EHAAHM c1sc(C2CC2)nc1C[N-]c1nnc([C@@H]2Cc3ccccc3O2)o1 ZINC000096495376 563955740 /nfs/dbraw/zinc/95/57/40/563955740.db2.gz IDHAOHFFCRGJEB-AWEZNQCLSA-N -1 3 340.408 3.692 50 0 EHAAHM COc1cc(C(=O)Nc2ccc(C)cc2[O-])ccc1OCC(C)C ZINC000017410089 564011900 /nfs/dbraw/zinc/01/19/00/564011900.db2.gz HAMPIQPUTSHTPX-UHFFFAOYSA-N -1 3 329.396 3.996 50 0 EHAAHM Cc1ccsc1C(=O)O[C@@H](C)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000005666339 564013814 /nfs/dbraw/zinc/01/38/14/564013814.db2.gz WBGLMKQKGNOIBD-VIFPVBQESA-N -1 3 348.449 3.889 50 0 EHAAHM CCC[C@H](C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccccc1 ZINC000018007615 564014852 /nfs/dbraw/zinc/01/48/52/564014852.db2.gz DCIRBJLVXMMCBR-NHYWBVRUSA-N -1 3 331.441 3.962 50 0 EHAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(Cl)cc1 ZINC000005686034 564018720 /nfs/dbraw/zinc/01/87/20/564018720.db2.gz WWEKVSLNABBVNW-CYBMUJFWSA-N -1 3 337.832 3.598 50 0 EHAAHM Cc1cc(C)c(-c2csc([N-]C(=O)c3cccc[n+]3[O-])n2)cc1C ZINC000048265652 564030371 /nfs/dbraw/zinc/03/03/71/564030371.db2.gz VWQGIOHLHQUMBT-UHFFFAOYSA-N -1 3 339.420 3.621 50 0 EHAAHM O=C1NC(c2ccc(C(F)(F)F)cc2)=CCN1c1ccccc1[O-] ZINC000001123523 564054484 /nfs/dbraw/zinc/05/44/84/564054484.db2.gz RYNNCKCYBYCRIJ-UHFFFAOYSA-N -1 3 334.297 3.982 50 0 EHAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)cc1 ZINC000006316231 564084531 /nfs/dbraw/zinc/08/45/31/564084531.db2.gz NQQDIUDGPUWXOG-UHFFFAOYSA-N -1 3 347.436 3.772 50 0 EHAAHM CN(C)c1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(F)ccc2O3)cc1 ZINC000006748556 564097070 /nfs/dbraw/zinc/09/70/70/564097070.db2.gz GODNAGGAHVTJCP-UHFFFAOYSA-N -1 3 337.354 3.751 50 0 EHAAHM CC(C)Cc1nnc([N-]C(=O)c2cnc(Cl)c(Cl)c2)s1 ZINC000006832387 564099216 /nfs/dbraw/zinc/09/92/16/564099216.db2.gz XBMFEKHJRPADPV-UHFFFAOYSA-N -1 3 331.228 3.691 50 0 EHAAHM COc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000013127298 564103611 /nfs/dbraw/zinc/10/36/11/564103611.db2.gz IMSWAMZKQYCOHO-UHFFFAOYSA-N -1 3 340.379 3.784 50 0 EHAAHM O=C(CCSc1ccccc1F)N1CCCc2cccc([O-])c21 ZINC000089814072 564114021 /nfs/dbraw/zinc/11/40/21/564114021.db2.gz BXVGGEOGSPEVOI-UHFFFAOYSA-N -1 3 331.412 3.993 50 0 EHAAHM O=S(=O)([N-]Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000005768509 568418097 /nfs/dbraw/zinc/41/80/97/568418097.db2.gz JJRYXTWLYFYHCS-UHFFFAOYSA-N -1 3 334.199 3.611 50 0 EHAAHM O=C([N-]c1nnc(-c2cccnc2)o1)c1cc(Cl)ccc1Cl ZINC000004265042 210155309 /nfs/dbraw/zinc/15/53/09/210155309.db2.gz ZRCYBETXCSVJJX-UHFFFAOYSA-N -1 3 335.150 3.691 50 0 EHAAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccc(O)cc2)C1 ZINC000102753452 219227524 /nfs/dbraw/zinc/22/75/24/219227524.db2.gz RDMZOMPKKBARBR-CQSZACIVSA-N -1 3 326.356 3.647 50 0 EHAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000003348222 210015274 /nfs/dbraw/zinc/01/52/74/210015274.db2.gz LMPYPZNNMURFCA-UHFFFAOYSA-N -1 3 345.342 3.905 50 0 EHAAHM O=c1[n-]c(SCCc2ccccc2)nc2c1cnn2-c1ccccc1 ZINC000071844645 215876939 /nfs/dbraw/zinc/87/69/39/215876939.db2.gz JAUISGJODSLYDT-UHFFFAOYSA-N -1 3 348.431 3.856 50 0 EHAAHM COc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])[nH]n2)cc1 ZINC000072238550 216077163 /nfs/dbraw/zinc/07/71/63/216077163.db2.gz GRJYVIONWASQEC-UHFFFAOYSA-N -1 3 343.770 3.697 50 0 EHAAHM COc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3[O-])n[nH]2)cc1 ZINC000072238550 216077166 /nfs/dbraw/zinc/07/71/66/216077166.db2.gz GRJYVIONWASQEC-UHFFFAOYSA-N -1 3 343.770 3.697 50 0 EHAAHM O=C(Nc1cc(F)cc(F)c1)c1cnc2ccc(Cl)cc2c1[O-] ZINC000023118809 212349530 /nfs/dbraw/zinc/34/95/30/212349530.db2.gz UOPFAPXLDXNYCF-UHFFFAOYSA-N -1 3 334.709 3.712 50 0 EHAAHM O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccccn2)[n-]n1 ZINC000021156393 212213007 /nfs/dbraw/zinc/21/30/07/212213007.db2.gz GRMCZXIVUHUIHA-UHFFFAOYSA-N -1 3 348.284 3.623 50 0 EHAAHM CCC[C@@H]1CCCN(c2ccc(-c3nc(C)cc(=O)[n-]3)cn2)CC1 ZINC000078838500 217131646 /nfs/dbraw/zinc/13/16/46/217131646.db2.gz HJVLABUZOBOFIQ-OAHLLOKOSA-N -1 3 326.444 3.547 50 0 EHAAHM CCOc1cc([C@H]2Nc3ccccc3C(=O)N2C)cc(Cl)c1[O-] ZINC000015250261 211809320 /nfs/dbraw/zinc/80/93/20/211809320.db2.gz OAKVFBNUNZUSSW-INIZCTEOSA-N -1 3 332.787 3.641 50 0 EHAAHM CC(C)Oc1ccc(-c2nonc2[N-]C(=O)c2cccs2)cc1 ZINC000011913725 211268686 /nfs/dbraw/zinc/26/86/86/211268686.db2.gz BXDKNXDAHHVHPR-UHFFFAOYSA-N -1 3 329.381 3.838 50 0 EHAAHM O=C([O-])[C@@H]1CN(C/C=C/c2ccc(F)cc2)C[C@H]1c1cccc(F)c1 ZINC000091526813 218018217 /nfs/dbraw/zinc/01/82/17/218018217.db2.gz HWTDPJQKHRELRH-WTJLDUFHSA-N -1 3 343.373 3.778 50 0 EHAAHM O=C([N-]c1nnc(Cc2cccs2)o1)c1cc2ccccc2o1 ZINC000011694676 211236819 /nfs/dbraw/zinc/23/68/19/211236819.db2.gz CPIHJAPYJAFBJN-UHFFFAOYSA-N -1 3 325.349 3.720 50 0 EHAAHM O=C(N[C@@H]1CCCc2nc(-c3ccccc3)ncc21)c1ccccc1[O-] ZINC000091829556 218071285 /nfs/dbraw/zinc/07/12/85/218071285.db2.gz QOWWVIQECZJNKK-GOSISDBHSA-N -1 3 345.402 3.657 50 0 EHAAHM Cc1ccc(-c2csc(NC(=O)c3ccc4n[n-]nc4c3)n2)c(C)c1 ZINC000011357771 211213319 /nfs/dbraw/zinc/21/33/19/211213319.db2.gz ICLVRHBWHPMYCM-UHFFFAOYSA-N -1 3 349.419 3.951 50 0 EHAAHM CC[C@H]1CCCCN1Cc1cc(Br)c([O-])c(OC)c1 ZINC000004987393 210351154 /nfs/dbraw/zinc/35/11/54/210351154.db2.gz UNJVSPPJXWHZBS-LBPRGKRZSA-N -1 3 328.250 3.928 50 0 EHAAHM CCCCn1nnc([N-]C(=O)c2ccc(-c3cccc(Cl)c3)o2)n1 ZINC000002223301 563427374 /nfs/dbraw/zinc/42/73/74/563427374.db2.gz XELOWJGIMDYSFV-UHFFFAOYSA-N -1 3 345.790 3.639 50 0 EHAAHM CCCCO[C@@H](NC(=O)c1ccccc1[O-])C(Cl)(Cl)Cl ZINC000005821529 563551517 /nfs/dbraw/zinc/55/15/17/563551517.db2.gz NHTFLYKPEGXOAN-GFCCVEGCSA-N -1 3 340.634 3.635 50 0 in-vitro EHAAHM Cc1cc(NC(=O)C(C)(C)C)cc(-c2nc3ncccc3o2)c1[O-] ZINC000007505086 563603718 /nfs/dbraw/zinc/60/37/18/563603718.db2.gz AJEDTWIZFCOSBP-UHFFFAOYSA-N -1 3 325.368 3.888 50 0 EHAAHM CCCCOc1ccccc1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000043101331 563625095 /nfs/dbraw/zinc/62/50/95/563625095.db2.gz NNCLLYWXBGHPIV-UHFFFAOYSA-N -1 3 336.391 3.959 50 0 EHAAHM CCCCOc1ccccc1NC(=O)c1cnc2ccccc2c1[O-] ZINC000043101331 563625099 /nfs/dbraw/zinc/62/50/99/563625099.db2.gz NNCLLYWXBGHPIV-UHFFFAOYSA-N -1 3 336.391 3.959 50 0 EHAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000016087323 563803149 /nfs/dbraw/zinc/80/31/49/563803149.db2.gz CCPOLNKJWRNYRQ-SSDOTTSWSA-N -1 3 349.239 3.638 50 0 EHAAHM O=C(Nc1ccccc1[O-])c1csc(NCc2ccccc2)n1 ZINC000044903989 563986732 /nfs/dbraw/zinc/98/67/32/563986732.db2.gz LINILNCLLUSFNZ-UHFFFAOYSA-N -1 3 325.393 3.713 50 0 EHAAHM COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2[O-])cc1OC ZINC000005607543 564006325 /nfs/dbraw/zinc/00/63/25/564006325.db2.gz IMWFRKFLGIUMQT-UHFFFAOYSA-N -1 3 332.739 3.836 50 0 EHAAHM 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Cc1cc([N-]C(=O)N(Cc2cccc(C)c2)Cc2ccccn2)on1 ZINC000075094425 564079931 /nfs/dbraw/zinc/07/99/31/564079931.db2.gz KCKSYGJEHGDQTP-UHFFFAOYSA-N -1 3 336.395 3.921 50 0 EHAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(N)c(Cl)c2)cc1C ZINC000007442910 564108614 /nfs/dbraw/zinc/10/86/14/564108614.db2.gz UDEVNTPUKHBSFZ-UHFFFAOYSA-N -1 3 345.251 3.993 50 0 EHAAHM C[C@H]1CCN(C(=O)COc2cccc(Cl)c2)c2c([O-])cccc21 ZINC000170597394 564109140 /nfs/dbraw/zinc/10/91/40/564109140.db2.gz TWZPSYCNIDICDN-LBPRGKRZSA-N -1 3 331.799 3.965 50 0 EHAAHM O=S(=O)([N-]CCc1ccsc1)c1cc(Cl)ccc1Cl ZINC000013725177 564111913 /nfs/dbraw/zinc/11/19/13/564111913.db2.gz PNKZBZYCYSGCTK-UHFFFAOYSA-N -1 3 336.265 3.576 50 0 EHAAHM CCN(CC)c1ccc(C(=O)N[C@H](C)c2sc(C)nc2C)c([O-])c1 ZINC000089969091 564115955 /nfs/dbraw/zinc/11/59/55/564115955.db2.gz HVNCHBJWEZORHK-GFCCVEGCSA-N -1 3 347.484 3.803 50 0 EHAAHM O=c1[nH]c2ccc(Br)cc2cc1-c1nc2ccccc2[n-]1 ZINC000019911056 564129086 /nfs/dbraw/zinc/12/90/86/564129086.db2.gz XTCDRZCOORFTKT-UHFFFAOYSA-N -1 3 340.180 3.834 50 0 EHAAHM Cc1ccoc1C[N-]c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1 ZINC000871000015 1037715843 /nfs/dbraw/zinc/71/58/43/1037715843.db2.gz FYDBECSUXKIALF-LBPRGKRZSA-N -1 3 348.403 3.655 50 0 EHAAHM Cc1sc2[n-]c(-c3cnccn3)nc(=O)c2c1-c1ccc(F)cc1 ZINC000054752746 214254470 /nfs/dbraw/zinc/25/44/70/214254470.db2.gz VBICRDWVIDJVGR-UHFFFAOYSA-N -1 3 338.367 3.556 50 0 EHAAHM COCCN(C/C=C/c1ccccc1)Cc1ccccc1C(=O)[O-] ZINC000055108133 214274374 /nfs/dbraw/zinc/27/43/74/214274374.db2.gz KDYHHLANZYGITO-JXMROGBWSA-N -1 3 325.408 3.547 50 0 EHAAHM O=C(Nc1ccc(C(=O)Nc2ccccc2[O-])cc1)c1cccs1 ZINC000004520051 210212437 /nfs/dbraw/zinc/21/24/37/210212437.db2.gz JRBYMMNDPDVONT-UHFFFAOYSA-N -1 3 338.388 3.958 50 0 EHAAHM O=C(Nc1cc(Cl)ccc1[O-])c1snnc1-c1ccccc1 ZINC000004050405 210107164 /nfs/dbraw/zinc/10/71/64/210107164.db2.gz SPSPOWPZVGSPNH-UHFFFAOYSA-N -1 3 331.784 3.816 50 0 EHAAHM CCOc1ccc(-c2ccc3c([n-]n(-c4ccccc4)c3=O)n2)cc1 ZINC000031818322 212750631 /nfs/dbraw/zinc/75/06/31/212750631.db2.gz NUSJEXRYHUQYFC-UHFFFAOYSA-N -1 3 331.375 3.780 50 0 EHAAHM Cc1ccc([O-])c(C(=O)N(C)Cc2ccccc2Br)c1 ZINC000023572281 212383321 /nfs/dbraw/zinc/38/33/21/212383321.db2.gz CQCGJCPOMOLHSR-UHFFFAOYSA-N -1 3 334.213 3.735 50 0 EHAAHM Cc1nc(-c2ccc(CNC(=O)c3ccccc3[O-])s2)cs1 ZINC000021959482 212266563 /nfs/dbraw/zinc/26/65/63/212266563.db2.gz KXVKDOUANGEEIU-UHFFFAOYSA-N -1 3 330.434 3.816 50 0 EHAAHM O=C(Nc1nnc(C2CC2)s1)c1c[n-]nc1-c1ccc(Cl)cc1 ZINC000021293615 212218793 /nfs/dbraw/zinc/21/87/93/212218793.db2.gz UQODLPJPOUYWKI-UHFFFAOYSA-N -1 3 345.815 3.711 50 0 EHAAHM Cc1ncc(-c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)o1 ZINC000021031816 212202525 /nfs/dbraw/zinc/20/25/25/212202525.db2.gz YOKQCJBGWSZIDO-UHFFFAOYSA-N -1 3 332.356 3.590 50 0 EHAAHM Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCCCC3)c([O-])n2n1 ZINC000020216018 212111674 /nfs/dbraw/zinc/11/16/74/212111674.db2.gz MITBRDWKVSIAEP-AWEZNQCLSA-N -1 3 346.431 3.519 50 0 EHAAHM CCOc1cccc(-c2nc3c(C)[nH]n([C@H](C)C4CC4)c-3n2)c1[O-] ZINC000019939073 212087827 /nfs/dbraw/zinc/08/78/27/212087827.db2.gz QFBJWGDPXFNDKZ-LLVKDONJSA-N -1 3 326.400 3.810 50 0 EHAAHM Cc1cc(C(=O)[N-]c2nc3c(s2)CSc2ccccc2-3)on1 ZINC000012422419 211376717 /nfs/dbraw/zinc/37/67/17/211376717.db2.gz LKWOLHUCWFMNBD-UHFFFAOYSA-N -1 3 329.406 3.965 50 0 EHAAHM CN(Cc1cccc(Cl)c1Cl)C(=O)c1ccc2n[n-]nc2c1 ZINC000012520571 211397579 /nfs/dbraw/zinc/39/75/79/211397579.db2.gz PDRIFUIYMKUNHP-UHFFFAOYSA-N -1 3 335.194 3.537 50 0 EHAAHM Cc1cc(Cl)ccc1OCC(=O)[N-]c1onc2c1C[C@@H](C)CC2 ZINC000011915499 211268753 /nfs/dbraw/zinc/26/87/53/211268753.db2.gz LYAPTOYDDFSRLD-JTQLQIEISA-N -1 3 334.803 3.779 50 0 EHAAHM O=C(CSc1nnc([N-]c2ccccc2F)s1)c1ccc[nH]1 ZINC000009217279 211052838 /nfs/dbraw/zinc/05/28/38/211052838.db2.gz CPTOTMPFFOPORX-UHFFFAOYSA-N -1 3 334.401 3.724 50 0 EHAAHM C[C@H]1CCc2sc3ncn4c(nnc4-c4ccccc4[O-])c3c2C1 ZINC000009134003 211042904 /nfs/dbraw/zinc/04/29/04/211042904.db2.gz 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[O-]c1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015962383 563801269 /nfs/dbraw/zinc/80/12/69/563801269.db2.gz PUWMLRCVOXXELS-UHFFFAOYSA-N -1 3 332.856 3.543 50 0 EHAAHM CC(=O)c1sc([N-]C(=O)c2cc(-c3ccccc3)on2)nc1C ZINC000027793472 563899566 /nfs/dbraw/zinc/89/95/66/563899566.db2.gz HIALMCGUZWXPFM-UHFFFAOYSA-N -1 3 327.365 3.561 50 0 EHAAHM CC(C)c1cc(C(=O)Nc2ccc([O-])c(C(F)(F)F)c2)n(C)n1 ZINC000096474067 563954868 /nfs/dbraw/zinc/95/48/68/563954868.db2.gz BQNGKBYELRCRBR-UHFFFAOYSA-N -1 3 327.306 3.520 50 0 EHAAHM O=C([O-])[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2ccccn2)C1 ZINC000071752906 563965160 /nfs/dbraw/zinc/96/51/60/563965160.db2.gz SXSBHNHYYJOJSY-IBGZPJMESA-N -1 3 344.842 3.645 50 0 EHAAHM Cc1ccc([O-])c(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)c1 ZINC000077438365 563969650 /nfs/dbraw/zinc/96/96/50/563969650.db2.gz NTYQCQWWIOGJJG-MRXNPFEDSA-N -1 3 349.390 3.728 50 0 EHAAHM Cc1ccc([O-])c(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000077438367 563969670 /nfs/dbraw/zinc/96/96/70/563969670.db2.gz 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