smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)c2c(C)oc3ccc([O-])c(CN4CCOCC4)c32)cc1 ZINC000022779736 844681891 /nfs/dbraw/zinc/68/18/91/844681891.db2.gz PHQWMFMQIDLFFL-UHFFFAOYSA-N -1 1 381.428 3.519 50 10 GHCAMM COc1ccc(C2=CC(=C3SC(=S)[N-]C3=O)c3ccccc3O2)cc1OC ZINC000002340831 855251205 /nfs/dbraw/zinc/25/12/05/855251205.db2.gz RMSMMRWANZZFPW-AQTBWJFISA-N -1 1 397.477 3.996 50 10 GHCAMM COc1ccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000005102380 204111336 /nfs/dbraw/zinc/11/13/36/204111336.db2.gz PKHGTXCIAYEUJW-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM COc1cc2c(cc1OC)CN(Cc1cc(Cl)cc(C(C)=O)c1[O-])CC2 ZINC000097395026 570526508 /nfs/dbraw/zinc/52/65/08/570526508.db2.gz MDKOQODJBOIISL-UHFFFAOYSA-N -1 1 375.852 3.824 50 10 GHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCC ZINC000015685515 570901956 /nfs/dbraw/zinc/90/19/56/570901956.db2.gz QYYJFCVUBSPYNK-XFFZJAGNSA-N -1 1 388.308 3.735 50 10 GHCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC(=O)c1ccc(C)cc1 ZINC000002792923 861629146 /nfs/dbraw/zinc/62/91/46/861629146.db2.gz SIZQKGNPASUHPG-YBEGLDIGSA-N -1 1 385.466 3.712 50 10 GHCAMM COc1cccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000013940186 860270077 /nfs/dbraw/zinc/27/00/77/860270077.db2.gz ANDCOMOYJGXFSD-BOPFTXTBSA-N -1 1 387.482 3.642 50 10 GHCAMM CCc1ccc(-n2c(C)cc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)c2C)cc1 ZINC000009273468 204305938 /nfs/dbraw/zinc/30/59/38/204305938.db2.gz UZKNFOWWQGBGKL-JXMROGBWSA-N -1 1 380.404 3.524 50 10 GHCAMM CCOC(=O)c1cccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)c1 ZINC000001178781 570254941 /nfs/dbraw/zinc/25/49/41/570254941.db2.gz CBFXFFWSPHQLJU-MHWRWJLKSA-N -1 1 386.498 3.760 50 10 GHCAMM CCCCn1c(=O)c2sccc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000002909309 861777182 /nfs/dbraw/zinc/77/71/82/861777182.db2.gz VFOREMAZXBGDOF-UHFFFAOYSA-N -1 1 390.486 3.644 50 10 GHCAMM COC(=O)c1ccc(COc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000003321824 522046639 /nfs/dbraw/zinc/04/66/39/522046639.db2.gz WQGWKTPUXTYOLE-MHWRWJLKSA-N -1 1 385.466 3.541 50 10 GHCAMM N=C1Nc2nc3ccccc3n2[C@H](c2cc(Cl)cc(Br)c2[O-])N1 ZINC000575442885 570313141 /nfs/dbraw/zinc/31/31/41/570313141.db2.gz DEECMNORASODAB-CYBMUJFWSA-N -1 1 392.644 3.655 50 10 GHCAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000009494636 570371568 /nfs/dbraw/zinc/37/15/68/570371568.db2.gz SQHGTQNKBSONKH-UHFFFAOYSA-N -1 1 377.421 3.571 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000015769047 570907140 /nfs/dbraw/zinc/90/71/40/570907140.db2.gz MUSGNTKEUCFUMI-YBEGLDIGSA-N -1 1 385.466 3.712 50 10 GHCAMM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)cc1Cl ZINC000005561096 204140151 /nfs/dbraw/zinc/14/01/51/204140151.db2.gz GQJJCERUKNHBJL-GXDHUFHOSA-N -1 1 377.897 3.520 50 10 GHCAMM Cc1ccccc1NC(=O)c1cc2ccccc2c(CN2CCOCC2)c1[O-] ZINC000032751068 570791782 /nfs/dbraw/zinc/79/17/82/570791782.db2.gz ZVTHPUXBIBGTKJ-UHFFFAOYSA-N -1 1 376.456 3.938 50 10 GHCAMM CC(C)[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096115761 206118364 /nfs/dbraw/zinc/11/83/64/206118364.db2.gz BTPCABAYRDUCFJ-NSHDSACASA-N -1 1 382.368 3.626 50 10 biogenic GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000102570567 570852274 /nfs/dbraw/zinc/85/22/74/570852274.db2.gz CPTKRDAXBDAYQM-YRNVUSSQSA-N -1 1 389.202 3.573 50 10 GHCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(F)cc1 ZINC000016225384 570918123 /nfs/dbraw/zinc/91/81/23/570918123.db2.gz RBTREFBCASNWLF-DHDCSXOGSA-N -1 1 375.446 3.902 50 10 GHCAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000004062677 204025409 /nfs/dbraw/zinc/02/54/09/204025409.db2.gz JZMBXAQQOFJYKV-UHFFFAOYSA-N -1 1 377.421 3.571 50 10 GHCAMM CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN(C)C)c1[O-] ZINC000004755930 204073977 /nfs/dbraw/zinc/07/39/77/204073977.db2.gz UIMKDHMERHEQAK-UHFFFAOYSA-N -1 1 389.455 3.975 50 10 GHCAMM CN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)[N-]C1=S ZINC000005879175 204156441 /nfs/dbraw/zinc/15/64/41/204156441.db2.gz KKLUIMQZXZMLGL-YRNVUSSQSA-N -1 1 391.792 3.605 50 10 GHCAMM CCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000001205554 570257720 /nfs/dbraw/zinc/25/77/20/570257720.db2.gz MZCRRZKRFBYGSA-YBEGLDIGSA-N -1 1 386.498 3.760 50 10 GHCAMM Nc1cccc(C(=O)Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000100009101 570264868 /nfs/dbraw/zinc/26/48/68/570264868.db2.gz FFSCMMOUQKDVKY-UHFFFAOYSA-N -1 1 397.649 3.709 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000017208849 570702068 /nfs/dbraw/zinc/70/20/68/570702068.db2.gz PNVVBTXCBFYHNN-UHFFFAOYSA-N -1 1 397.887 3.657 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000017208849 570702070 /nfs/dbraw/zinc/70/20/70/570702070.db2.gz PNVVBTXCBFYHNN-UHFFFAOYSA-N -1 1 397.887 3.657 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000017208849 570702073 /nfs/dbraw/zinc/70/20/73/570702073.db2.gz PNVVBTXCBFYHNN-UHFFFAOYSA-N -1 1 397.887 3.657 50 10 GHCAMM CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c(CN(C)C)c1[O-] ZINC000000941923 570732234 /nfs/dbraw/zinc/73/22/34/570732234.db2.gz KJHRDNNKNHKYDW-UHFFFAOYSA-N -1 1 381.428 3.908 50 10 biogenic GHCAMM CCCCN1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000002818394 846675597 /nfs/dbraw/zinc/67/55/97/846675597.db2.gz HUNMGLGNNKLFAV-FOWTUZBSSA-N -1 1 398.444 3.653 50 10 GHCAMM CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[N-]C1=S ZINC000013942809 570807095 /nfs/dbraw/zinc/80/70/95/570807095.db2.gz ISFNSXIHYAKDED-XFFZJAGNSA-N -1 1 381.240 3.510 50 10 GHCAMM CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2c(CN(C)C)c1[O-] ZINC000000638443 203822916 /nfs/dbraw/zinc/82/29/16/203822916.db2.gz HZPUUACPCDVOAH-UHFFFAOYSA-N -1 1 395.455 3.869 50 10 biogenic GHCAMM CSc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCOCC4)c32)cc1 ZINC000218519554 570335969 /nfs/dbraw/zinc/33/59/69/570335969.db2.gz UZPXTLBLCUIHHK-UHFFFAOYSA-N -1 1 383.469 3.924 50 10 GHCAMM CC(=O)N(c1nc(C=C2SC(=S)[N-]C2=O)cs1)c1ccc(F)cc1F ZINC000015187979 570787001 /nfs/dbraw/zinc/78/70/01/570787001.db2.gz OLRGDPYIDKTIOX-XGICHPGQSA-N -1 1 397.453 3.595 50 10 GHCAMM CC[C@@H](C)N1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)[N-]C1=S ZINC000004873023 842798235 /nfs/dbraw/zinc/79/82/35/842798235.db2.gz NTUUOWUQNNUIOZ-VCRXTVNUSA-N -1 1 395.528 3.828 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000020921930 860673310 /nfs/dbraw/zinc/67/33/10/860673310.db2.gz HLYYXTLBEKAVQI-DHDCSXOGSA-N -1 1 389.429 3.542 50 10 GHCAMM CN1CCN(Cc2c([O-])c(Cl)cc3c(-c4ccccc4)cc(=O)oc32)CC1 ZINC000019908967 570229299 /nfs/dbraw/zinc/22/92/99/570229299.db2.gz XFBSPFIQPJJIEQ-UHFFFAOYSA-N -1 1 384.863 3.566 50 10 GHCAMM CCCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1[O-])C2=O ZINC000019328681 860192859 /nfs/dbraw/zinc/19/28/59/860192859.db2.gz OWNTYCKWLIZHGG-UHFFFAOYSA-N -1 1 393.325 3.550 50 10 GHCAMM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1Cl)c1cccc2nonc21 ZINC000005677783 875810514 /nfs/dbraw/zinc/81/05/14/875810514.db2.gz OQRFTHWWDZJNOP-UHFFFAOYSA-N -1 1 377.731 3.696 50 10 GHCAMM CN1C(=O)C(=Cc2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S ZINC000009009942 204297355 /nfs/dbraw/zinc/29/73/55/204297355.db2.gz AVZUDASLUWHGRZ-QGOAFFKASA-N -1 1 391.496 3.736 50 10 GHCAMM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc2ccccc2cc1[O-] ZINC000010906823 136199441 /nfs/dbraw/zinc/19/94/41/136199441.db2.gz VVDILFGHNYVEGE-UHFFFAOYSA-N -1 1 376.456 3.654 50 10 GHCAMM O=C1/C(=C\c2ccc([O-])c(Br)c2)SC(=S)N1c1cccnc1 ZINC000096401238 860922295 /nfs/dbraw/zinc/92/22/95/860922295.db2.gz HCMAXKKPEPGYGL-NTUHNPAUSA-N -1 1 393.287 3.956 50 10 GHCAMM CC(=O)c1cc(Cl)cc(CN2CCN(C(=O)c3ccc(C)s3)CC2)c1[O-] ZINC000072312063 570563959 /nfs/dbraw/zinc/56/39/59/570563959.db2.gz INXGEHUOSIKOFP-UHFFFAOYSA-N -1 1 392.908 3.576 50 10 GHCAMM CC[C@@H](C)N1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S ZINC000001240045 835494230 /nfs/dbraw/zinc/49/42/30/835494230.db2.gz DKASVHITOBKZRI-LVLBFHFTSA-N -1 1 383.517 3.651 50 10 GHCAMM Cc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(C)n1-c1ccc(C)c(C)c1 ZINC000017077731 570939591 /nfs/dbraw/zinc/93/95/91/570939591.db2.gz IJPOCXCCROKXCQ-SOFGYWHQSA-N -1 1 380.404 3.578 50 10 GHCAMM CCCCN1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000002813436 846622616 /nfs/dbraw/zinc/62/26/16/846622616.db2.gz HPUWPTLVBACEAI-FOWTUZBSSA-N -1 1 398.444 3.653 50 10 GHCAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)ccc1Cl ZINC000101113811 570814195 /nfs/dbraw/zinc/81/41/95/570814195.db2.gz FJPJPZFVAFGLAS-MHWRWJLKSA-N -1 1 387.798 3.984 50 10 GHCAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003832801 206495254 /nfs/dbraw/zinc/49/52/54/206495254.db2.gz WMFFQMZACQSCLH-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1cnn(-c2ccccc2)c1 ZINC000019883344 207168479 /nfs/dbraw/zinc/16/84/79/207168479.db2.gz MAUMVNBXTYSIIA-UHFFFAOYSA-N -1 1 375.428 3.721 50 10 GHCAMM CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000033540868 570371702 /nfs/dbraw/zinc/37/17/02/570371702.db2.gz WENUVEOHRFUETA-NJQKBMNKSA-N -1 1 382.869 3.623 50 10 GHCAMM C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000001171287 570790540 /nfs/dbraw/zinc/79/05/40/570790540.db2.gz HVLZJTHVKXQUHZ-NSHDSACASA-N -1 1 392.242 3.627 50 10 GHCAMM Cc1cccc(-c2n[n-]c(=S)n2CC(=O)N(C)Cc2ccc(N(C)C)cc2)c1 ZINC000012556087 570858855 /nfs/dbraw/zinc/85/88/55/570858855.db2.gz XGVFSZYTMIXEQC-UHFFFAOYSA-N -1 1 395.532 3.641 50 10 GHCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccc(C)cc1 ZINC000027532426 207326977 /nfs/dbraw/zinc/32/69/77/207326977.db2.gz MLTHHZMVFFNGMG-UHFFFAOYSA-N -1 1 396.468 3.727 50 10 GHCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccc(C)cc1 ZINC000027532426 207326982 /nfs/dbraw/zinc/32/69/82/207326982.db2.gz MLTHHZMVFFNGMG-UHFFFAOYSA-N -1 1 396.468 3.727 50 10 GHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1ccc(C)cc1 ZINC000027532426 207326987 /nfs/dbraw/zinc/32/69/87/207326987.db2.gz MLTHHZMVFFNGMG-UHFFFAOYSA-N -1 1 396.468 3.727 50 10 GHCAMM O=C(Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21)Nc1ccccc1 ZINC000022147478 570325057 /nfs/dbraw/zinc/32/50/57/570325057.db2.gz XVQOCRVUSCUGAJ-YVLHZVERSA-N -1 1 393.493 3.769 50 10 GHCAMM COc1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000015800387 207062776 /nfs/dbraw/zinc/06/27/76/207062776.db2.gz IPYVNNMGZXEYMS-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM O=C1[N-]C(=S)S/C1=C1/C=C(c2ccc3c(c2)OCO3)Oc2ccccc21 ZINC000018127817 207094445 /nfs/dbraw/zinc/09/44/45/207094445.db2.gz VNKLZFKSPSDHFR-ATVHPVEESA-N -1 1 381.434 3.708 50 10 GHCAMM O=C1[N-]C(=O)/C(=C/c2ccccc2Oc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000004050220 570355595 /nfs/dbraw/zinc/35/55/95/570355595.db2.gz NHCACBWUUHBNDM-UHFFFAOYSA-N -1 1 377.183 3.535 50 10 GHCAMM O=C1[N-]C(=O)/C(=C\c2ccccc2Oc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000004050220 570355597 /nfs/dbraw/zinc/35/55/97/570355597.db2.gz NHCACBWUUHBNDM-UHFFFAOYSA-N -1 1 377.183 3.535 50 10 GHCAMM Cc1oc2c(ccc([O-])c2CN(C)C)c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000019118513 570821799 /nfs/dbraw/zinc/82/17/99/570821799.db2.gz SCXRWQXEFHYUBB-UHFFFAOYSA-N -1 1 381.428 3.697 50 10 biogenic GHCAMM CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000007988839 221021443 /nfs/dbraw/zinc/02/14/43/221021443.db2.gz UQJRFPWDEGAQMR-SFHVURJKSA-N -1 1 388.895 3.933 50 10 GHCAMM COC(=O)c1ccc(COc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015978385 570304463 /nfs/dbraw/zinc/30/44/63/570304463.db2.gz WQGWKTPUXTYOLE-YBEGLDIGSA-N -1 1 385.466 3.541 50 10 GHCAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1C ZINC000004147435 570359762 /nfs/dbraw/zinc/35/97/62/570359762.db2.gz HDJWMXMGIIJWFQ-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM Cc1oc2c(ccc([O-])c2C[N@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000004025669 570904010 /nfs/dbraw/zinc/90/40/10/570904010.db2.gz HCLIJTCRAIZVIZ-QGZVFWFLSA-N -1 1 395.411 3.648 50 10 biogenic GHCAMM O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1ccc(Cl)c(Cl)c1 ZINC000007981610 862962208 /nfs/dbraw/zinc/96/22/08/862962208.db2.gz XIUVKKRYISVKNU-UHFFFAOYSA-N -1 1 381.167 3.868 50 10 GHCAMM CC[C@@H](C)N1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000001146068 918463734 /nfs/dbraw/zinc/46/37/34/918463734.db2.gz OYYBVVMXENNZOZ-PILJQMSFSA-N -1 1 398.444 3.651 50 10 GHCAMM CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN(C)C)c2=O)cc1 ZINC000020394873 206296071 /nfs/dbraw/zinc/29/60/71/206296071.db2.gz XZCFSVULVVMKIJ-UHFFFAOYSA-N -1 1 397.427 3.919 50 10 biogenic GHCAMM COC(=O)c1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)ccc1Cl ZINC000001203726 206366962 /nfs/dbraw/zinc/36/69/62/206366962.db2.gz GOETUEVFBJHTIO-NTUHNPAUSA-N -1 1 379.846 3.875 50 10 GHCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccc(F)cc1 ZINC000015930782 207068117 /nfs/dbraw/zinc/06/81/17/207068117.db2.gz TZOPNSOSZCNGPA-SXGWCWSVSA-N -1 1 375.446 3.902 50 10 GHCAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000004147456 570359872 /nfs/dbraw/zinc/35/98/72/570359872.db2.gz HGPRFHBCJVCPLI-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM COc1ccccc1Nc1nnc(SCC(=O)c2ccc([O-])c(O)c2)s1 ZINC000006035785 570816169 /nfs/dbraw/zinc/81/61/69/570816169.db2.gz GICKTBLSWSSKJR-UHFFFAOYSA-N -1 1 389.458 3.677 50 10 GHCAMM COc1ccccc1OCCOc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000004591044 570897398 /nfs/dbraw/zinc/89/73/98/570897398.db2.gz MVUQEEZRRBRBSE-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000001198498 918522725 /nfs/dbraw/zinc/52/27/25/918522725.db2.gz XZQRENVUZHHTGO-IZZDOVSWSA-N -1 1 393.251 3.530 50 10 GHCAMM CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000007988840 221021368 /nfs/dbraw/zinc/02/13/68/221021368.db2.gz UQJRFPWDEGAQMR-GOSISDBHSA-N -1 1 388.895 3.933 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000102653652 570855947 /nfs/dbraw/zinc/85/59/47/570855947.db2.gz NCMUPEKWOMUHJR-YRNVUSSQSA-N -1 1 389.202 3.573 50 10 GHCAMM COc1cc(N=C(C)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc(OC)c1OC ZINC000100423037 208375407 /nfs/dbraw/zinc/37/54/07/208375407.db2.gz OHARCYGBIXDPQD-UNOMPAQXSA-N -1 1 399.422 3.960 50 10 GHCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(C(=O)N(C)C)cc1 ZINC000005443086 570439989 /nfs/dbraw/zinc/43/99/89/570439989.db2.gz MLQXMFRQWJWJIV-MOSHPQCFSA-N -1 1 376.460 3.724 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000003034722 570530630 /nfs/dbraw/zinc/53/06/30/570530630.db2.gz HLYYXTLBEKAVQI-OQLLNIDSSA-N -1 1 389.429 3.542 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000102570493 570852448 /nfs/dbraw/zinc/85/24/48/570852448.db2.gz FSMXTXYEMXAQIB-YRNVUSSQSA-N -1 1 389.202 3.573 50 10 GHCAMM COc1ccccc1OCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000005203344 835109333 /nfs/dbraw/zinc/10/93/33/835109333.db2.gz XGTKDRWNDKCGEB-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM COc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000006961777 206698154 /nfs/dbraw/zinc/69/81/54/206698154.db2.gz TUQIZSWJEQBXKY-KGENOOAVSA-N -1 1 387.439 3.564 50 10 GHCAMM COc1cc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000100423028 208377437 /nfs/dbraw/zinc/37/74/37/208377437.db2.gz UMBNZCREXNSTMY-UYRXBGFRSA-N -1 1 381.432 3.821 50 10 GHCAMM CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN(C)C)c1[O-] ZINC000000934347 570727416 /nfs/dbraw/zinc/72/74/16/570727416.db2.gz KJNAEXDMQJHQJL-UHFFFAOYSA-N -1 1 395.455 3.951 50 10 biogenic GHCAMM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN(C)C)c1[O-] ZINC000000625840 206309132 /nfs/dbraw/zinc/30/91/32/206309132.db2.gz SEOOJQZAXYFUBN-UHFFFAOYSA-N -1 1 377.444 3.676 50 10 GHCAMM CCOc1ccc(NC=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)cc1 ZINC000018144657 207093402 /nfs/dbraw/zinc/09/34/02/207093402.db2.gz MUIIXGSTUOQNRO-JXAWBTAJSA-N -1 1 399.516 3.515 50 10 GHCAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)c(O)c3ccccc23)c1 ZINC000004976935 209120901 /nfs/dbraw/zinc/12/09/01/209120901.db2.gz AXCXDQTWMFCUFZ-UHFFFAOYSA-N -1 1 378.793 3.908 50 10 GHCAMM O=[N+]([O-])c1ccc([O-])c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000004980560 206249667 /nfs/dbraw/zinc/24/96/67/206249667.db2.gz NZPUDXBEGUWKPV-UHFFFAOYSA-N -1 1 381.354 3.641 50 10 in-vitro GHCAMM O=C(NCc1cc(Br)cc(Br)c1[O-])c1ccccc1 ZINC000000752032 570221988 /nfs/dbraw/zinc/22/19/88/570221988.db2.gz OWQKOVGAVCGSTE-UHFFFAOYSA-N -1 1 385.055 3.847 50 10 GHCAMM O=S(=O)(Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccccc1 ZINC000002685329 861510886 /nfs/dbraw/zinc/51/08/86/861510886.db2.gz DIHWMXSCKBJTOT-UHFFFAOYSA-N -1 1 398.469 3.616 50 10 GHCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S ZINC000013722749 570780959 /nfs/dbraw/zinc/78/09/59/570780959.db2.gz DYOKHABZWOWJQC-GDNBJRDFSA-N -1 1 395.465 3.682 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000102653656 570855957 /nfs/dbraw/zinc/85/59/57/570855957.db2.gz NJBKCFLXUVWCAM-KPKJPENVSA-N -1 1 389.202 3.573 50 10 GHCAMM CC(=O)N(c1nc(C=C2SC(=S)[N-]C2=O)cs1)c1cccc(C)c1C ZINC000007155233 570500938 /nfs/dbraw/zinc/50/09/38/570500938.db2.gz LTRWMBUCRUWZAZ-AUWJEWJLSA-N -1 1 389.527 3.933 50 10 GHCAMM CC(=O)N(c1nc(C=C2SC(=S)[N-]C2=O)cs1)c1c(C)cccc1C ZINC000012872256 570725606 /nfs/dbraw/zinc/72/56/06/570725606.db2.gz BMWMSEPOPFOQCW-QPEQYQDCSA-N -1 1 389.527 3.933 50 10 GHCAMM CC[C@H](C)N1C(=O)C(=Cc2c(C)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)[N-]C1=S ZINC000038166678 910898228 /nfs/dbraw/zinc/89/82/28/910898228.db2.gz IBDSBOTUXHCPGR-JNNKLVPLSA-N -1 1 386.433 3.650 50 10 GHCAMM N=C1Nc2nc3ccccc3n2[C@@H](c2cc(Cl)cc(Br)c2[O-])N1 ZINC000575442886 570313147 /nfs/dbraw/zinc/31/31/47/570313147.db2.gz DEECMNORASODAB-ZDUSSCGKSA-N -1 1 392.644 3.655 50 10 GHCAMM CC(=O)N(c1nc(C=C2SC(=S)[N-]C2=O)cs1)c1ccc(C)c(C)c1 ZINC000007155228 570500876 /nfs/dbraw/zinc/50/08/76/570500876.db2.gz GHHAYTOMNTZSAQ-AUWJEWJLSA-N -1 1 389.527 3.933 50 10 GHCAMM CC[C@H](C)N1C(=O)C(=Cc2c(C)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)[N-]C1=S ZINC000001152566 918471040 /nfs/dbraw/zinc/47/10/40/918471040.db2.gz IBDSBOTUXHCPGR-PFMRQGHBSA-N -1 1 386.433 3.650 50 10 GHCAMM CCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000015912598 210179200 /nfs/dbraw/zinc/17/92/00/210179200.db2.gz BFRADXOVLZVHPQ-XFFZJAGNSA-N -1 1 388.308 3.735 50 10 GHCAMM COc1cccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)c1 ZINC000002961441 570320529 /nfs/dbraw/zinc/32/05/29/570320529.db2.gz ANDCOMOYJGXFSD-GZTJUZNOSA-N -1 1 387.482 3.642 50 10 GHCAMM O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000005059043 843425080 /nfs/dbraw/zinc/42/50/80/843425080.db2.gz QTKWNUWIULLIRQ-KPKJPENVSA-N -1 1 393.251 3.530 50 10 GHCAMM N=C1Nc2nc3ccccc3n2[C@H](c2cc(Br)cc(Cl)c2[O-])N1 ZINC000575442910 570313167 /nfs/dbraw/zinc/31/31/67/570313167.db2.gz XTSYOQCKHCUKRI-CYBMUJFWSA-N -1 1 392.644 3.655 50 10 GHCAMM CC(C)[C@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096115762 860786934 /nfs/dbraw/zinc/78/69/34/860786934.db2.gz BTPCABAYRDUCFJ-LLVKDONJSA-N -1 1 382.368 3.626 50 10 biogenic GHCAMM Cc1oc2c(ccc([O-])c2C[N@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1-c1ccc(F)cc1 ZINC000026731203 570436487 /nfs/dbraw/zinc/43/64/87/570436487.db2.gz ZBEYEZOELOMFRG-QGZVFWFLSA-N -1 1 397.402 3.662 50 10 biogenic GHCAMM COC(=O)c1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000012617593 927299325 /nfs/dbraw/zinc/29/93/25/927299325.db2.gz HDRHPWREDHFVBT-YBEGLDIGSA-N -1 1 385.466 3.541 50 10 GHCAMM CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000017136164 210206293 /nfs/dbraw/zinc/20/62/93/210206293.db2.gz WIPJEVNJTPDMLZ-HKWRFOASSA-N -1 1 393.487 3.783 50 10 GHCAMM COc1cccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000002966212 570320928 /nfs/dbraw/zinc/32/09/28/570320928.db2.gz CRMFXTYCNCTQPO-GZTJUZNOSA-N -1 1 387.482 3.642 50 10 GHCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(C(=O)N(C)C)cc1 ZINC000005575875 570447472 /nfs/dbraw/zinc/44/74/72/570447472.db2.gz DDBCDTKBGRIJTH-PDGQHHTCSA-N -1 1 382.851 3.760 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1F ZINC000001149747 209307041 /nfs/dbraw/zinc/30/70/41/209307041.db2.gz XXRBOVUCNVIBDV-OQLLNIDSSA-N -1 1 389.429 3.542 50 10 GHCAMM COc1ccc(Nc2nnc(SCC(=O)c3ccc([O-])c(O)c3)s2)cc1 ZINC000089453740 211182567 /nfs/dbraw/zinc/18/25/67/211182567.db2.gz BIBLMWJIERRLRY-UHFFFAOYSA-N -1 1 389.458 3.677 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(F)cc1 ZINC000002119429 209347492 /nfs/dbraw/zinc/34/74/92/209347492.db2.gz FBWUKRHOPLWAPA-CXUHLZMHSA-N -1 1 375.446 3.902 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccccc1F ZINC000001024243 209290576 /nfs/dbraw/zinc/29/05/76/209290576.db2.gz DAOSQSCQJNLLGL-CXUHLZMHSA-N -1 1 375.446 3.902 50 10 GHCAMM CN(C)Cc1c([O-])ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)coc21 ZINC000000625506 570211473 /nfs/dbraw/zinc/21/14/73/570211473.db2.gz FZQSSYLBWOGJLS-UHFFFAOYSA-N -1 1 377.400 3.538 50 10 GHCAMM N=C1Nc2nc3ccccc3n2[C@@H](c2cc(Br)cc(Cl)c2[O-])N1 ZINC000575442911 570313186 /nfs/dbraw/zinc/31/31/86/570313186.db2.gz XTSYOQCKHCUKRI-ZDUSSCGKSA-N -1 1 392.644 3.655 50 10 GHCAMM CCn1cc(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000006395909 570404652 /nfs/dbraw/zinc/40/46/52/570404652.db2.gz RENAHQJEPWBXKA-SFQUDFHCSA-N -1 1 381.501 3.621 50 10 GHCAMM COC(=O)c1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)ccc1Cl ZINC000016194059 210186556 /nfs/dbraw/zinc/18/65/56/210186556.db2.gz GOETUEVFBJHTIO-QPEQYQDCSA-N -1 1 379.846 3.875 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000004663404 570390902 /nfs/dbraw/zinc/39/09/02/570390902.db2.gz VWCCQQJQLJCFST-LDADJPATSA-N -1 1 395.528 3.648 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1F ZINC000020921923 210368904 /nfs/dbraw/zinc/36/89/04/210368904.db2.gz XXRBOVUCNVIBDV-DHDCSXOGSA-N -1 1 389.429 3.542 50 10 GHCAMM O=S(=O)(Nc1ccc([O-])c(Sc2nc[nH]n2)c1)c1cccc2ccccc21 ZINC000005595383 570448339 /nfs/dbraw/zinc/44/83/39/570448339.db2.gz ZVTCYLUCAHANJI-UHFFFAOYSA-N -1 1 398.469 3.616 50 10 GHCAMM Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000101141774 570815806 /nfs/dbraw/zinc/81/58/06/570815806.db2.gz DBXFRMLKCQOUEO-MHWRWJLKSA-N -1 1 394.387 3.628 50 10 GHCAMM O=C1C[C@@H](c2ccco2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115435 860786964 /nfs/dbraw/zinc/78/69/64/860786964.db2.gz OYYMXKIAVDZMDR-LBPRGKRZSA-N -1 1 390.347 3.905 50 10 biogenic GHCAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009514084 209275917 /nfs/dbraw/zinc/27/59/17/209275917.db2.gz LCPGQNVOJBFGJI-UHFFFAOYSA-N -1 1 377.421 3.571 50 10 GHCAMM CCOc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c([N+](=O)[O-])c1 ZINC000005025803 570399514 /nfs/dbraw/zinc/39/95/14/570399514.db2.gz RHOPMMIXHIXJMN-ZSOIEALJSA-N -1 1 376.415 3.742 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(SCc2ccc(Cl)cc2)o1 ZINC000020324484 210328835 /nfs/dbraw/zinc/32/88/35/210328835.db2.gz MDFXWADVZXILOE-UHFFFAOYSA-N -1 1 378.862 3.980 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(SCc2ccc(Cl)cc2)o1 ZINC000020324484 210328838 /nfs/dbraw/zinc/32/88/38/210328838.db2.gz MDFXWADVZXILOE-UHFFFAOYSA-N -1 1 378.862 3.980 50 10 GHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(SCc2ccc(Cl)cc2)o1 ZINC000020324484 210328841 /nfs/dbraw/zinc/32/88/41/210328841.db2.gz MDFXWADVZXILOE-UHFFFAOYSA-N -1 1 378.862 3.980 50 10 GHCAMM CC(C)(C)c1ccc(SCC(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1 ZINC000004668887 570391800 /nfs/dbraw/zinc/39/18/00/570391800.db2.gz YFUSBXWILYFJBM-UHFFFAOYSA-N -1 1 381.501 3.943 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000012412896 570419157 /nfs/dbraw/zinc/41/91/57/570419157.db2.gz CPTKRDAXBDAYQM-XFFZJAGNSA-N -1 1 389.202 3.573 50 10 GHCAMM Cc1nnc(SC(=Cc2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C(=O)[O-])[nH]1 ZINC000004687787 570834039 /nfs/dbraw/zinc/83/40/39/570834039.db2.gz RQWCSITUHFWHBA-WOJGMQOQSA-N -1 1 397.504 3.804 50 10 GHCAMM C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000001171288 209309834 /nfs/dbraw/zinc/30/98/34/209309834.db2.gz HVLZJTHVKXQUHZ-LLVKDONJSA-N -1 1 392.242 3.627 50 10 GHCAMM CCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN(C)C)c2=O)cc1 ZINC000020358308 209235212 /nfs/dbraw/zinc/23/52/12/209235212.db2.gz XYJKGZIJDWLKDE-UHFFFAOYSA-N -1 1 383.400 3.529 50 10 biogenic GHCAMM [O-]c1c(Br)cc(Br)cc1CNc1cccc2n[nH]nc21 ZINC000019931862 210308091 /nfs/dbraw/zinc/30/80/91/210308091.db2.gz LIBHFWLVEQHLAF-UHFFFAOYSA-N -1 1 398.058 3.801 50 10 GHCAMM [O-]c1c(Br)cc(Br)cc1CNc1cccc2[nH]nnc21 ZINC000019931862 210308098 /nfs/dbraw/zinc/30/80/98/210308098.db2.gz LIBHFWLVEQHLAF-UHFFFAOYSA-N -1 1 398.058 3.801 50 10 GHCAMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1cccnc1 ZINC000023724373 570369938 /nfs/dbraw/zinc/36/99/38/570369938.db2.gz HCMAXKKPEPGYGL-QPEQYQDCSA-N -1 1 393.287 3.956 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000017208411 210207198 /nfs/dbraw/zinc/20/71/98/210207198.db2.gz SVRUXEPDJZHGFT-YVLHZVERSA-N -1 1 383.448 3.863 50 10 GHCAMM Cc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(C)n1-c1ccc(Cl)cc1 ZINC000016268384 210187812 /nfs/dbraw/zinc/18/78/12/210187812.db2.gz NPEZYQNEEXKUKJ-BAQGIRSFSA-N -1 1 386.795 3.615 50 10 GHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1 ZINC000004954209 570381124 /nfs/dbraw/zinc/38/11/24/570381124.db2.gz FGHXDPJMEXQOBO-SFQUDFHCSA-N -1 1 387.482 3.642 50 10 GHCAMM CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000004616106 570672023 /nfs/dbraw/zinc/67/20/23/570672023.db2.gz LSTFRUKQMGJIRK-YFHOEESVSA-N -1 1 381.240 3.510 50 10 GHCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000001275455 570951854 /nfs/dbraw/zinc/95/18/54/570951854.db2.gz ZVKXGNXWJMPLLZ-UHFFFAOYSA-N -1 1 376.441 3.808 50 10 GHCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000001275455 570951855 /nfs/dbraw/zinc/95/18/55/570951855.db2.gz ZVKXGNXWJMPLLZ-UHFFFAOYSA-N -1 1 376.441 3.808 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000001275455 570951856 /nfs/dbraw/zinc/95/18/56/570951856.db2.gz ZVKXGNXWJMPLLZ-UHFFFAOYSA-N -1 1 376.441 3.808 50 10 GHCAMM Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)o2)c(Br)c1 ZINC000008766841 879078013 /nfs/dbraw/zinc/07/80/13/879078013.db2.gz FJIYMRRAYULCDS-UHFFFAOYSA-N -1 1 391.246 3.772 50 10 GHCAMM Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)o2)c(Br)c1 ZINC000008766841 879078021 /nfs/dbraw/zinc/07/80/21/879078021.db2.gz FJIYMRRAYULCDS-UHFFFAOYSA-N -1 1 391.246 3.772 50 10 GHCAMM Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c(Br)c1 ZINC000008766841 879078030 /nfs/dbraw/zinc/07/80/30/879078030.db2.gz FJIYMRRAYULCDS-UHFFFAOYSA-N -1 1 391.246 3.772 50 10 GHCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S ZINC000013690986 210080917 /nfs/dbraw/zinc/08/09/17/210080917.db2.gz NWVWIVTWGQZDJV-YBEGLDIGSA-N -1 1 395.465 3.682 50 10 GHCAMM O=c1cc2nc(-c3ccco3)nc(SCCOc3ccc(Cl)cc3)n2[n-]1 ZINC000006915828 209705826 /nfs/dbraw/zinc/70/58/26/209705826.db2.gz YYVJRZBIONICHE-UHFFFAOYSA-N -1 1 388.836 3.502 50 10 GHCAMM CCN1c2ccc(S(=O)(=O)[N-]c3ccc(O)cc3C)c3cccc(c23)C1=O ZINC000019923874 210307026 /nfs/dbraw/zinc/30/70/26/210307026.db2.gz IUBXHLYJWALLRO-UHFFFAOYSA-N -1 1 382.441 3.635 50 10 GHCAMM Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 ZINC000009094759 570548997 /nfs/dbraw/zinc/54/89/97/570548997.db2.gz GGKDCYYODUJWMB-UHFFFAOYSA-N -1 1 375.837 3.954 50 10 GHCAMM CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2c(CN(C)C)c1[O-] ZINC000004746131 570960338 /nfs/dbraw/zinc/96/03/38/570960338.db2.gz QLIAUBUSPMHXSA-UHFFFAOYSA-N -1 1 381.428 3.827 50 10 GHCAMM CC[C@@H](C)N1C(=O)C(=Cc2c(C)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)[N-]C1=S ZINC000001152564 918470192 /nfs/dbraw/zinc/47/01/92/918470192.db2.gz IBDSBOTUXHCPGR-MBBDXHFBSA-N -1 1 386.433 3.650 50 10 GHCAMM Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000008744452 221053930 /nfs/dbraw/zinc/05/39/30/221053930.db2.gz KTMHOLJKSJDHOK-UHFFFAOYSA-N -1 1 378.215 3.991 50 10 GHCAMM Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000008744452 221053931 /nfs/dbraw/zinc/05/39/31/221053931.db2.gz KTMHOLJKSJDHOK-UHFFFAOYSA-N -1 1 378.215 3.991 50 10 GHCAMM CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)[N-]C1=S ZINC000009361104 221079414 /nfs/dbraw/zinc/07/94/14/221079414.db2.gz NSHOCVCLIRSZMM-YBEGLDIGSA-N -1 1 387.892 3.805 50 10 GHCAMM COc1ccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015800693 221345626 /nfs/dbraw/zinc/34/56/26/221345626.db2.gz SJFWPJOSKLKXGB-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM CC[C@H](C)N1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000001146071 918463663 /nfs/dbraw/zinc/46/36/63/918463663.db2.gz OYYBVVMXENNZOZ-JASJWYONSA-N -1 1 398.444 3.651 50 10 GHCAMM COc1ccc(-n2c(C)c(C(C)=O)c3c2ccc([O-])c3CN2CCOCC2)cc1 ZINC000038558501 570580939 /nfs/dbraw/zinc/58/09/39/570580939.db2.gz CGQKOJRCNHSFRY-UHFFFAOYSA-N -1 1 394.471 3.688 50 10 GHCAMM CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006783659 570590035 /nfs/dbraw/zinc/59/00/35/570590035.db2.gz IQBPQFIKVVGSIM-PDGQHHTCSA-N -1 1 389.480 3.748 50 10 GHCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(C(=O)N(C)C)cc1 ZINC000101114401 570814581 /nfs/dbraw/zinc/81/45/81/570814581.db2.gz MLQXMFRQWJWJIV-DEDYPNTBSA-N -1 1 376.460 3.724 50 10 GHCAMM CCOc1cc(OCC)c(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000015010472 221326740 /nfs/dbraw/zinc/32/67/40/221326740.db2.gz DPIZIGDQDINNQI-SDQBBNPISA-N -1 1 388.308 3.735 50 10 GHCAMM O=C1C[C@H](c2ccco2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115436 222382907 /nfs/dbraw/zinc/38/29/07/222382907.db2.gz OYYMXKIAVDZMDR-GFCCVEGCSA-N -1 1 390.347 3.905 50 10 biogenic GHCAMM CC[C@H](C)N1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S ZINC000001240047 835494222 /nfs/dbraw/zinc/49/42/22/835494222.db2.gz DKASVHITOBKZRI-VLURKWGBSA-N -1 1 383.517 3.651 50 10 GHCAMM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN(C)C)c1[O-] ZINC000000870798 212143286 /nfs/dbraw/zinc/14/32/86/212143286.db2.gz LYWBOWIANIJKKW-UHFFFAOYSA-N -1 1 391.471 3.985 50 10 GHCAMM CC[C@@H](C)N1C(=O)C(=Cc2c(C)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)[N-]C1=S ZINC000038166677 910898483 /nfs/dbraw/zinc/89/84/83/910898483.db2.gz IBDSBOTUXHCPGR-ZJTXEKFPSA-N -1 1 386.433 3.650 50 10 GHCAMM Cn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 ZINC000001314984 212235336 /nfs/dbraw/zinc/23/53/36/212235336.db2.gz DWEUBGCBRXWEDI-YVLHZVERSA-N -1 1 393.443 3.556 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000012412861 221190187 /nfs/dbraw/zinc/19/01/87/221190187.db2.gz FSMXTXYEMXAQIB-XFFZJAGNSA-N -1 1 389.202 3.573 50 10 GHCAMM CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[N-]C1=S ZINC000005879178 570460223 /nfs/dbraw/zinc/46/02/23/570460223.db2.gz LWASNMNDPOZEPH-JXMROGBWSA-N -1 1 381.240 3.510 50 10 GHCAMM CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000002371211 856959129 /nfs/dbraw/zinc/95/91/29/856959129.db2.gz YBGFXCYMUUBDBM-PDGQHHTCSA-N -1 1 379.485 3.549 50 10 GHCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S ZINC000013690142 221281751 /nfs/dbraw/zinc/28/17/51/221281751.db2.gz JUNYQJPFRLCLAH-YBEGLDIGSA-N -1 1 395.465 3.682 50 10 GHCAMM CCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000002771420 570300354 /nfs/dbraw/zinc/30/03/54/570300354.db2.gz WIPJEVNJTPDMLZ-HMMYKYKNSA-N -1 1 393.487 3.783 50 10 GHCAMM O=C(Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21)Nc1ccccc1 ZINC000001105891 212217681 /nfs/dbraw/zinc/21/76/81/212217681.db2.gz XVQOCRVUSCUGAJ-LICLKQGHSA-N -1 1 393.493 3.769 50 10 GHCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=Cc1nc2ccccc2[nH]1 ZINC000013774148 221288175 /nfs/dbraw/zinc/28/81/75/221288175.db2.gz ISHBKOHSXYEZGJ-OWBHPGMISA-N -1 1 380.473 3.920 50 10 GHCAMM Cc1cccc(-c2n[n-]c(=S)n2CCC(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000012587884 221211640 /nfs/dbraw/zinc/21/16/40/221211640.db2.gz SCZNKRXMQGVEMF-UHFFFAOYSA-N -1 1 395.532 3.689 50 10 GHCAMM CCc1cc2c(C)cc(=O)oc2c(C[N@H+](C)Cc2ccc3c(c2)OCCO3)c1O ZINC000012972037 221250506 /nfs/dbraw/zinc/25/05/06/221250506.db2.gz STTRENAYTQXANX-UHFFFAOYSA-N -1 1 395.455 3.773 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000005029611 570400946 /nfs/dbraw/zinc/40/09/46/570400946.db2.gz NRXGZNZGEMVFAZ-YVLHZVERSA-N -1 1 399.903 3.537 50 10 GHCAMM O=c1cc2nc(-c3ccco3)nc(SCCOc3ccccc3Cl)n2[n-]1 ZINC000006915835 570703143 /nfs/dbraw/zinc/70/31/43/570703143.db2.gz SWYIEADAJLLTDO-UHFFFAOYSA-N -1 1 388.836 3.502 50 10 GHCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(C(=O)N(C)C)cc1 ZINC000103807146 570888883 /nfs/dbraw/zinc/88/88/83/570888883.db2.gz DDBCDTKBGRIJTH-LDADJPATSA-N -1 1 382.851 3.760 50 10 GHCAMM O=C1[N-]C(=O)/C(=C\c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)N1 ZINC000001170619 870830666 /nfs/dbraw/zinc/83/06/66/870830666.db2.gz ROYZFYMZQAXLQO-UHFFFAOYSA-N -1 1 396.142 3.751 50 10 GHCAMM O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(Cl)c([N+](=O)[O-])cc3Cl)o2)C(=O)N1 ZINC000001170619 870830671 /nfs/dbraw/zinc/83/06/71/870830671.db2.gz ROYZFYMZQAXLQO-UHFFFAOYSA-N -1 1 396.142 3.751 50 10 GHCAMM CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000012412880 221190146 /nfs/dbraw/zinc/19/01/46/221190146.db2.gz NJBKCFLXUVWCAM-GHXNOFRVSA-N -1 1 389.202 3.573 50 10 GHCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNc1ccc2c(c1)CCC2 ZINC000013511310 221270390 /nfs/dbraw/zinc/27/03/90/221270390.db2.gz LCYAPRPPEZIRMH-RGEXLXHISA-N -1 1 395.528 3.605 50 10 GHCAMM COc1cccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)c1 ZINC000013943170 221292971 /nfs/dbraw/zinc/29/29/71/221292971.db2.gz CRMFXTYCNCTQPO-BOPFTXTBSA-N -1 1 387.482 3.642 50 10 GHCAMM C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2O)N3)C1 ZINC000006732674 570557759 /nfs/dbraw/zinc/55/77/59/570557759.db2.gz JROGYPQNSRRQEU-CQSZACIVSA-N -1 1 394.294 3.633 50 10 GHCAMM Cc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000006275730 570240094 /nfs/dbraw/zinc/24/00/94/570240094.db2.gz REHAPVUIEOZXIG-DEDYPNTBSA-N -1 1 375.403 3.695 50 10 GHCAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1 ZINC000004062681 570356397 /nfs/dbraw/zinc/35/63/97/570356397.db2.gz YKKZJHWXDWCMIW-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009009956 570546255 /nfs/dbraw/zinc/54/62/55/570546255.db2.gz HBCJTDALZHFVAG-NTUHNPAUSA-N -1 1 391.855 3.983 50 10 GHCAMM Cn1cc(C=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c2ccccc21 ZINC000001138591 918457506 /nfs/dbraw/zinc/45/75/06/918457506.db2.gz ZQUFHMKGEVUVRS-QGOAFFKASA-N -1 1 393.512 3.696 50 10 GHCAMM CCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000013785961 221289224 /nfs/dbraw/zinc/28/92/24/221289224.db2.gz MZCRRZKRFBYGSA-MHWRWJLKSA-N -1 1 386.498 3.760 50 10 GHCAMM O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)c1ccc([O-])c(O)c1 ZINC000019809823 570221053 /nfs/dbraw/zinc/22/10/53/570221053.db2.gz AKBOXRXZGSWXBI-UHFFFAOYSA-N -1 1 397.412 3.566 50 10 GHCAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1 ZINC000004147446 570359858 /nfs/dbraw/zinc/35/98/58/570359858.db2.gz PXRVOAPBFKRNLO-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM COc1ccccc1NC(=O)c1cc2ccccc2c(CN2CCOCC2)c1[O-] ZINC000095350617 860555062 /nfs/dbraw/zinc/55/50/62/860555062.db2.gz YEPHHZCHPOZIGW-UHFFFAOYSA-N -1 1 392.455 3.639 50 10 GHCAMM O=C(CSc1nnc(NCCc2ccccc2)s1)c1ccc([O-])c(O)c1 ZINC000012822088 221237416 /nfs/dbraw/zinc/23/74/16/221237416.db2.gz QGFMEODLXKNDLP-UHFFFAOYSA-N -1 1 387.486 3.579 50 10 GHCAMM COc1ccccc1OCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000016182965 221358817 /nfs/dbraw/zinc/35/88/17/221358817.db2.gz CXSNVYGPMHRGRJ-ATVHPVEESA-N -1 1 387.482 3.642 50 10 GHCAMM COc1ccc(Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2[N+](=O)[O-])cc1 ZINC000012540086 570678692 /nfs/dbraw/zinc/67/86/92/570678692.db2.gz KMOBWPLIPKLYQX-DHDCSXOGSA-N -1 1 388.426 3.885 50 10 GHCAMM CC[C@H](C)N1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)[N-]C1=S ZINC000004873024 842798337 /nfs/dbraw/zinc/79/83/37/842798337.db2.gz NTUUOWUQNNUIOZ-YQNUULROSA-N -1 1 395.528 3.828 50 10 GHCAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)c1C ZINC000004276426 862925639 /nfs/dbraw/zinc/92/56/39/862925639.db2.gz FEBVIWRQVSPEDM-UHFFFAOYSA-N -1 1 391.448 3.880 50 10 GHCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001279688 212234161 /nfs/dbraw/zinc/23/41/61/212234161.db2.gz JIYISYNRMFTZKK-WQRHYEAKSA-N -1 1 379.485 3.603 50 10 GHCAMM Cc1occc1C(=O)[N-]N1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S ZINC000013693361 221281536 /nfs/dbraw/zinc/28/15/36/221281536.db2.gz GXIJDTHRAYOJNT-MHWRWJLKSA-N -1 1 395.465 3.682 50 10 GHCAMM CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN(C)C)c1[O-] ZINC000000630490 570278285 /nfs/dbraw/zinc/27/82/85/570278285.db2.gz OBVFJCCARDWRFB-UHFFFAOYSA-N -1 1 381.428 3.561 50 10 biogenic GHCAMM O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000023561887 570365575 /nfs/dbraw/zinc/36/55/75/570365575.db2.gz XDJJPWGARUDHJD-UHFFFAOYSA-N -1 1 393.424 3.914 50 10 GHCAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)ccc1Cl ZINC000005575901 570447214 /nfs/dbraw/zinc/44/72/14/570447214.db2.gz FJPJPZFVAFGLAS-YBEGLDIGSA-N -1 1 387.798 3.984 50 10 GHCAMM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc21 ZINC000004719226 570859222 /nfs/dbraw/zinc/85/92/22/570859222.db2.gz ZOFWDZIWSFGHMI-UHFFFAOYSA-N -1 1 397.839 3.916 50 10 GHCAMM