smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1[O-] ZINC000019095814 212000119 /nfs/dbraw/zinc/00/01/19/212000119.db2.gz SIJCJCOPAZBUEN-UHFFFAOYSA-N -1 3 345.402 4.282 40 30 EIEBHM CCCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000006635085 563575478 /nfs/dbraw/zinc/57/54/78/563575478.db2.gz VZDNXRUKHUDTIV-NSHDSACASA-N -1 3 349.525 4.138 40 30 EIEBHM COc1ccc([C@@H](C)/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000057412006 1046246567 /nfs/dbraw/zinc/24/65/67/1046246567.db2.gz HZPFYHSKQOETIF-VDCVXVNISA-N -1 3 334.213 4.343 40 30 EIEBHM CC(=C\c1ccccc1)/C=C1/S/C(=N/c2ccccc2[O-])NC1=O ZINC000005516757 563536463 /nfs/dbraw/zinc/53/64/63/563536463.db2.gz LHVCWIROHIILMV-QKIOLIMFSA-N -1 3 336.416 4.230 40 30 EIEBHM COc1ccc2c(c1)OCc1sc(/N=C/c3ccccc3[O-])nc1-2 ZINC000408721879 563620011 /nfs/dbraw/zinc/62/00/11/563620011.db2.gz AVHQKIRLMUTELD-DJKKODMXSA-N -1 3 338.388 4.167 40 30 EIEBHM [O-]c1ccccc1/C=N/N=C/c1c[nH]c2ccc(Br)cc12 ZINC000016919817 563825781 /nfs/dbraw/zinc/82/57/81/563825781.db2.gz LOAJKPHBZHVNKK-LQGKIZFRSA-N -1 3 342.196 4.089 40 30 EIEBHM [O-]c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1 ZINC000408949577 564008218 /nfs/dbraw/zinc/00/82/18/564008218.db2.gz BLGMMDQYTUQXGQ-MKMNVTDBSA-N -1 3 344.990 4.261 40 30 EIEBHM CCCCCCCC(=O)N1NC(CCCC)=C[C@]1([O-])C(F)(F)F ZINC000101493994 564013051 /nfs/dbraw/zinc/01/30/51/564013051.db2.gz RSRBTOBTPSWHPA-HNNXBMFYSA-N -1 3 336.398 4.376 40 30 EIEBHM CCOc1cc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)ccc1[O-] ZINC000019848457 212075624 /nfs/dbraw/zinc/07/56/24/212075624.db2.gz QNBNHPAQTOAZJE-UHFFFAOYSA-N -1 3 349.365 4.113 40 30 EIEBHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000100116853 206219850 /nfs/dbraw/zinc/21/98/50/206219850.db2.gz HGMNIXWADJDOPD-UDWIEESQSA-N -1 3 335.363 4.459 40 30 EIEBHM COc1ccc2c(c1)-c1nc(/N=C/c3ccc([O-])cc3)sc1CC2 ZINC000013126577 207352219 /nfs/dbraw/zinc/35/22/19/207352219.db2.gz SCKSKTDKFSDCAZ-RGVLZGJSSA-N -1 3 336.416 4.374 40 30 EIEBHM CC(C)Oc1ccc(C=NN=c2[nH]c3ccccc3s2)c([O-])c1 ZINC000408592390 563492688 /nfs/dbraw/zinc/49/26/88/563492688.db2.gz XYPFHQMIZVSZKD-VCHYOVAHSA-N -1 3 327.409 4.235 40 30 EIEBHM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3[O-])c2C)cc1 ZINC000408743000 563639910 /nfs/dbraw/zinc/63/99/10/563639910.db2.gz REJBXDCVMIZIKF-LPYMAVHISA-N -1 3 348.402 4.337 40 30 EIEBHM CCCCC(=O)Nc1ccc(/N=C/c2ccccc2[O-])cc1OC ZINC000032115291 563913587 /nfs/dbraw/zinc/91/35/87/563913587.db2.gz JMJHRNBOMFOAGT-DEDYPNTBSA-N -1 3 326.396 4.280 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1ccccc1F ZINC000409074468 564009392 /nfs/dbraw/zinc/00/93/92/564009392.db2.gz ZRDPLDLQOUGFCA-CIAFOILYSA-N -1 3 329.371 4.340 40 30 EIEBHM CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1[O-] ZINC000008811379 564014282 /nfs/dbraw/zinc/01/42/82/564014282.db2.gz NYCZIQQAKPTONV-DJKKODMXSA-N -1 3 339.222 4.221 40 30 EIEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NNc1cccc(Cl)c1Cl ZINC000223752142 564040786 /nfs/dbraw/zinc/04/07/86/564040786.db2.gz SCSUHMSUIIYZFT-UHFFFAOYSA-N -1 3 342.132 4.040 40 30 EIEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1cccc(Br)c1 ZINC000256050788 564134752 /nfs/dbraw/zinc/13/47/52/564134752.db2.gz GNNUCWMBPLECQI-NVMNQCDNSA-N -1 3 348.196 4.093 40 30 EIEBHM CC(C)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@]21C ZINC000024737307 202120637 /nfs/dbraw/zinc/12/06/37/202120637.db2.gz XPYRMWZAUHBOPE-HXUWFJFHSA-N -1 3 346.423 4.403 40 30 EIEBHM C/C(=N\OC(=O)NC1CCCCC1)c1ccc2ccccc2c1[O-] ZINC000005370779 563528426 /nfs/dbraw/zinc/52/84/26/563528426.db2.gz VEMRBVHKKZPGMW-FYJGNVAPSA-N -1 3 326.396 4.328 40 30 EIEBHM Cc1ccc(C(C)C)c(NC(=S)N/N=C\c2ccccc2[O-])c1 ZINC000008617735 563633680 /nfs/dbraw/zinc/63/36/80/563633680.db2.gz ULJDZNXHFHUQTO-ODLFYWEKSA-N -1 3 327.453 4.145 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1OCc1ccccc1Cl ZINC000409066068 564009371 /nfs/dbraw/zinc/00/93/71/564009371.db2.gz LMWAWSDPJFIWMT-RGVLZGJSSA-N -1 3 331.799 4.464 40 30 EIEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NNc1cc(Cl)cc(Cl)c1 ZINC000223750818 564040779 /nfs/dbraw/zinc/04/07/79/564040779.db2.gz TWKZGLGISXLJJA-UHFFFAOYSA-N -1 3 342.132 4.040 40 30 EIEBHM C=CCc1cc(/C=N/c2ccc(C(=O)OC)cc2)cc(OCC)c1[O-] ZINC000059248771 564050531 /nfs/dbraw/zinc/05/05/31/564050531.db2.gz ANDNSFIDMZZRFF-FYJGNVAPSA-N -1 3 339.391 4.057 40 30 EIEBHM Cc1ccccc1NC(=O)C([O-])=C(C#N)c1ccc(Cl)cc1Cl ZINC000006491521 563569844 /nfs/dbraw/zinc/56/98/44/563569844.db2.gz OZPYSWZKHQWNSL-ZDUSSCGKSA-N -1 3 347.201 4.117 40 30 EIEBHM [O-]c1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1 ZINC000408848540 564007609 /nfs/dbraw/zinc/00/76/09/564007609.db2.gz ZPBLUSATHOGVQN-LICLKQGHSA-N -1 3 335.201 4.099 40 30 EIEBHM [O-]c1ccc(Br)cc1C=NNc1ccccc1Cl ZINC000004948057 564029413 /nfs/dbraw/zinc/02/94/13/564029413.db2.gz NRPCWGWCZVQGNP-LZYBPNLTSA-N -1 3 325.593 4.254 40 30 EIEBHM C=CCc1c2c3ccnc4c3n(c2ccc1[O-])c(=O)c1ccccc14 ZINC000006645427 201361880 /nfs/dbraw/zinc/36/18/80/201361880.db2.gz VRTRJTRWCVPOEF-UHFFFAOYSA-N -1 3 326.355 4.026 40 30 biogenic EIEBHM O=c1[n-]c(Cl)c(C=NN(Cc2ccccc2)c2ccccc2)s1 ZINC000054061448 257853666 /nfs/dbraw/zinc/85/36/66/257853666.db2.gz UQPMFCXGMKBVPL-ODLFYWEKSA-N -1 3 343.839 4.131 40 30 EIEBHM [O-]/N=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000100250179 563982460 /nfs/dbraw/zinc/98/24/60/563982460.db2.gz IUVVHAPWTZVFRB-IUXPMGMMSA-N -1 3 340.604 4.490 40 30 EIEBHM [O-]/N=C/c1ccc(OCc2cccc(Cl)c2)c(Br)c1 ZINC000011798510 564017931 /nfs/dbraw/zinc/01/79/31/564017931.db2.gz QUELXVDSHTXVBV-CAOOACKPSA-N -1 3 340.604 4.490 40 30 EIEBHM N#Cc1c(SCc2c(Cl)cccc2Cl)nc(N)[n-]c1=S ZINC000012428392 564135232 /nfs/dbraw/zinc/13/52/32/564135232.db2.gz UGPKKRZFQFYJDK-UHFFFAOYSA-N -1 3 343.264 4.192 40 30 EIEBHM O=c1[nH]c(=S)[n-]nc1-c1ccccc1N=Cc1c[nH]c2ccccc12 ZINC000054363757 214234052 /nfs/dbraw/zinc/23/40/52/214234052.db2.gz XULRYYYVGYFPFI-KEBDBYFISA-N -1 3 347.403 4.139 40 30 EIEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Br)cn1 ZINC000100924728 219112143 /nfs/dbraw/zinc/11/21/43/219112143.db2.gz QSRNWHCSRKOTIV-VXLYETTFSA-N -1 3 327.181 4.454 40 30 EIEBHM COc1cc(/C=N/[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000011860703 521998070 /nfs/dbraw/zinc/99/80/70/521998070.db2.gz AEPZNQKGHHDLFV-QGMBQPNBSA-N -1 3 326.179 4.389 40 30 EIEBHM CCC(=O)Nc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000006272970 563563644 /nfs/dbraw/zinc/56/36/44/563563644.db2.gz LSEFCHJFENYBFK-VCHYOVAHSA-N -1 3 347.212 4.254 40 30 EIEBHM CCn1c2ccccc2[nH]c1=NN=Cc1c([O-])ccc2ccccc21 ZINC000408692478 563573632 /nfs/dbraw/zinc/57/36/32/563573632.db2.gz NHAHXBRKHYTJBP-FYJGNVAPSA-N -1 3 330.391 4.361 40 30 EIEBHM [O-]c1ccc2ccccc2c1/C=N\c1ccc(N2CCOCC2)cc1 ZINC000017886468 563846255 /nfs/dbraw/zinc/84/62/55/563846255.db2.gz QAWUZCAQPFUKTP-JCMHNJIXSA-N -1 3 332.403 4.133 40 30 EIEBHM O=C1N/C(=N\c2ccccc2)S/C1=C\c1c([O-])ccc2ccccc21 ZINC000003023798 564154482 /nfs/dbraw/zinc/15/44/82/564154482.db2.gz OEJXMHFFYXRTCD-PDGQHHTCSA-N -1 3 346.411 4.437 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1ccc(F)cc1 ZINC000409073680 257880813 /nfs/dbraw/zinc/88/08/13/257880813.db2.gz WWPSXHNFZQYKPF-CIAFOILYSA-N -1 3 329.371 4.340 40 30 EIEBHM [O-]/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000011954284 563652399 /nfs/dbraw/zinc/65/23/99/563652399.db2.gz QRPAPJUTZFQDNN-CAOOACKPSA-N -1 3 340.604 4.490 40 30 EIEBHM [O-]c1ccccc1/N=C\c1cc(Br)c(Br)o1 ZINC000408949265 564008241 /nfs/dbraw/zinc/00/82/41/564008241.db2.gz AKAZXWJJFWMHJU-NSIKDUERSA-N -1 3 344.990 4.261 40 30 EIEBHM [O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc21 ZINC000003122917 564119132 /nfs/dbraw/zinc/11/91/32/564119132.db2.gz PRMRIQSTCMMWGE-VXLYETTFSA-N -1 3 327.181 4.454 40 30 EIEBHM Cc1ccccc1NC(=O)C([O-])=C(C#N)c1ccc(Cl)cc1Cl ZINC000001613832 563396516 /nfs/dbraw/zinc/39/65/16/563396516.db2.gz OZPYSWZKHQWNSL-CYBMUJFWSA-N -1 3 347.201 4.117 40 30 EIEBHM O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Cl)ccc1[O-] ZINC000015015872 563772497 /nfs/dbraw/zinc/77/24/97/563772497.db2.gz NQHIVEIJPMHXAF-ZSOIEALJSA-N -1 3 348.786 4.076 40 30 EIEBHM [O-]c1ccccc1/C=N\N=C\c1c[nH]c2ccc(Br)cc12 ZINC000016919812 563825673 /nfs/dbraw/zinc/82/56/73/563825673.db2.gz LOAJKPHBZHVNKK-KFSYKRRRSA-N -1 3 342.196 4.089 40 30 EIEBHM CC(C)(C)[C@H]1CCc2c(sc([N-]C(=O)C(F)(F)F)c2C#N)C1 ZINC000005383752 564003421 /nfs/dbraw/zinc/00/34/21/564003421.db2.gz YYIRYYSOZKFFDF-QMMMGPOBSA-N -1 3 330.375 4.272 40 30 EIEBHM COc1ccc(/C=N\[O-])cc1OCc1ccc(Cl)c(Cl)c1 ZINC000103874133 564078780 /nfs/dbraw/zinc/07/87/80/564078780.db2.gz POLNYODUYOOBCY-LSCVHKIXSA-N -1 3 326.179 4.389 40 30 EIEBHM Cc1n[nH]c(C)c1/N=C/c1c([O-])ccc2cc(Br)ccc21 ZINC000006824970 564129809 /nfs/dbraw/zinc/12/98/09/564129809.db2.gz DQJNZVDUUUYATQ-QGMBQPNBSA-N -1 3 344.212 4.398 40 30 EIEBHM Cc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c([O-])c1 ZINC000000061741 209395674 /nfs/dbraw/zinc/39/56/74/209395674.db2.gz ZDNHRRABSNHXEC-LZYBPNLTSA-N -1 3 335.157 4.122 40 30 EIEBHM [O-]c1ccc2ccccc2c1C=NNc1ccc(O)c2ncccc12 ZINC000005604947 563542607 /nfs/dbraw/zinc/54/26/07/563542607.db2.gz HQEIDPXFCHFNMS-UUYOSTAYSA-N -1 3 329.359 4.245 40 30 EIEBHM CC(C)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@@]21C ZINC000033780106 563916591 /nfs/dbraw/zinc/91/65/91/563916591.db2.gz XPYRMWZAUHBOPE-FQEVSTJZSA-N -1 3 346.423 4.403 40 30 biogenic,in-vitro EIEBHM COc1cc(/C=N\[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000103845851 564078775 /nfs/dbraw/zinc/07/87/75/564078775.db2.gz AEPZNQKGHHDLFV-LSCVHKIXSA-N -1 3 326.179 4.389 40 30 EIEBHM Cc1ccc(NCc2c(C)c(C#N)c3nc4ccccc4n3c2[O-])cc1 ZINC000006627357 564094589 /nfs/dbraw/zinc/09/45/89/564094589.db2.gz KAAMQYFIADWJOH-UHFFFAOYSA-N -1 3 342.402 4.294 40 30 EIEBHM [O-]c1c(/C=N/c2ccc(N3CCOCC3)cc2)ccc2ccccc21 ZINC000038170994 564129927 /nfs/dbraw/zinc/12/99/27/564129927.db2.gz DZQMKKDIXIQVLE-PXLXIMEGSA-N -1 3 332.403 4.133 40 30 EIEBHM Cc1ccc(C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100244419 219094831 /nfs/dbraw/zinc/09/48/31/219094831.db2.gz ZVATYOZWRRJITP-UXBLZVDNSA-N -1 3 330.199 4.453 40 30 EIEBHM Cc1ccc(C(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100244419 219094834 /nfs/dbraw/zinc/09/48/34/219094834.db2.gz ZVATYOZWRRJITP-UXBLZVDNSA-N -1 3 330.199 4.453 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409064995 564009374 /nfs/dbraw/zinc/00/93/74/564009374.db2.gz JWZBKIAVWODUJG-RGVLZGJSSA-N -1 3 331.799 4.464 40 30 EIEBHM CCCCCCOc1c(Br)cc(/C=N\[O-])cc1OC ZINC000011954834 564018037 /nfs/dbraw/zinc/01/80/37/564018037.db2.gz BVLWVLKRDBHOEH-YBEGLDIGSA-N -1 3 330.222 4.225 40 30 EIEBHM O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)C(=Cc2ccccc2[O-])S1 ZINC000032597727 212814664 /nfs/dbraw/zinc/81/46/64/212814664.db2.gz GUJFUGXEVACOIB-ZROIWOOFSA-N -1 3 341.348 4.032 40 30 EIEBHM [O-]c1ccc(Br)cc1/C=N/c1cnc2ccccc2c1 ZINC000001703800 563405389 /nfs/dbraw/zinc/40/53/89/563405389.db2.gz UFDBAJHILWHJLP-GIJQJNRQSA-N -1 3 327.181 4.454 40 30 EIEBHM [O-]c1ccccc1/C=N\N=C/c1c[nH]c2ccc(Br)cc12 ZINC000016919807 563825696 /nfs/dbraw/zinc/82/56/96/563825696.db2.gz LOAJKPHBZHVNKK-QJUDHZBZSA-N -1 3 342.196 4.089 40 30 EIEBHM [O-]c1ccccc1/C=N/c1ccc(Br)c2cccnc12 ZINC000096486886 563980811 /nfs/dbraw/zinc/98/08/11/563980811.db2.gz XLKPRILTCCSGIR-VXLYETTFSA-N -1 3 327.181 4.454 40 30 EIEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NNc1ccc(Cl)cc1Cl ZINC000223750751 564040765 /nfs/dbraw/zinc/04/07/65/564040765.db2.gz LAUKVFRBGVTEFF-UHFFFAOYSA-N -1 3 342.132 4.040 40 30 EIEBHM [O-]c1ccccc1/N=C\c1cc(Br)c(N2CCCC2)o1 ZINC000408854074 564007666 /nfs/dbraw/zinc/00/76/66/564007666.db2.gz XAUWKDBZKWOAFU-YVLHZVERSA-N -1 3 335.201 4.099 40 30 EIEBHM CC(C)(C)[C@@H]1CCc2c(sc([N-]C(=O)C(F)(F)F)c2C#N)C1 ZINC000005383705 564003418 /nfs/dbraw/zinc/00/34/18/564003418.db2.gz YYIRYYSOZKFFDF-MRVPVSSYSA-N -1 3 330.375 4.272 40 30 EIEBHM CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1[O-] ZINC000408980191 564133696 /nfs/dbraw/zinc/13/36/96/564133696.db2.gz PSZQCPRAHHROFC-UHFFFAOYSA-N -1 3 345.402 4.113 40 30 EIEBHM [O-]/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1 ZINC000103837433 219325631 /nfs/dbraw/zinc/32/56/31/219325631.db2.gz QRPAPJUTZFQDNN-IUXPMGMMSA-N -1 3 340.604 4.490 40 30 EIEBHM [O-]/N=C\c1cc(Cl)c(OCc2ccccc2)c(Br)c1 ZINC000216910606 241218951 /nfs/dbraw/zinc/21/89/51/241218951.db2.gz GNUAIAHVNWXQRB-IUXPMGMMSA-N -1 3 340.604 4.490 40 30 EIEBHM CCCCCCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000003149121 520019555 /nfs/dbraw/zinc/01/95/55/520019555.db2.gz HUGKAGZCRWZRJY-UHFFFAOYSA-N -1 3 342.461 4.014 40 30 EIEBHM C=CCc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(OCC)c1[O-] ZINC000408851479 564007640 /nfs/dbraw/zinc/00/76/40/564007640.db2.gz KLLGRIQLLMHKFV-FYJGNVAPSA-N -1 3 338.407 4.228 40 30 EIEBHM CCCCCCCC(=O)N1NC(CCCC)=C[C@@]1([O-])C(F)(F)F ZINC000101493993 219128834 /nfs/dbraw/zinc/12/88/34/219128834.db2.gz RSRBTOBTPSWHPA-OAHLLOKOSA-N -1 3 336.398 4.376 40 30 EIEBHM COc1cc(Cl)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1[O-] ZINC000005841359 522533435 /nfs/dbraw/zinc/53/34/35/522533435.db2.gz CAUNBWYKWBZRDB-KEBDBYFISA-N -1 3 346.814 4.399 40 30 EIEBHM CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1[O-] ZINC000006613701 564014872 /nfs/dbraw/zinc/01/48/72/564014872.db2.gz JDHZEQOMJZSQJZ-CMDGGOBGSA-N -1 3 347.208 4.450 40 30 EIEBHM [O-]c1ccccc1/C=N/N=C\c1c[nH]c2ccc(Br)cc12 ZINC000005030493 210366642 /nfs/dbraw/zinc/36/66/42/210366642.db2.gz LOAJKPHBZHVNKK-ZERQYDHYSA-N -1 3 342.196 4.089 40 30 EIEBHM COc1ccc2c(c1)CCc1sc(/N=C/c3ccc([O-])cc3)nc1-2 ZINC000059459315 257850092 /nfs/dbraw/zinc/85/00/92/257850092.db2.gz FATJSKNVDCSJLH-RGVLZGJSSA-N -1 3 336.416 4.374 40 30 EIEBHM Cc1nc(-c2ccc(N=Cc3cc(=O)[n-]c(=S)[nH]3)cc2)cs1 ZINC000016932450 563826017 /nfs/dbraw/zinc/82/60/17/563826017.db2.gz BFGFWNXOFVJJCP-FRKPEAEDSA-N -1 3 328.422 4.027 40 30 EIEBHM COc1cc(/C=N\[O-])cc(Cl)c1OCc1ccccc1Cl ZINC000100250242 563982472 /nfs/dbraw/zinc/98/24/72/563982472.db2.gz NPFXBGCUFFJRPK-LSCVHKIXSA-N -1 3 326.179 4.389 40 30 EIEBHM Cc1ccccc1/N=C\c1ccc([O-])c(I)c1 ZINC000408904147 564007890 /nfs/dbraw/zinc/00/78/90/564007890.db2.gz FMQIAOWCFUXUOU-SXGWCWSVSA-N -1 3 337.160 4.056 40 30 EIEBHM CC(C)/N=C1\S/C(=C/c2cc(Cl)ccc2[O-])C(=O)N1C(C)C ZINC000409207857 564010981 /nfs/dbraw/zinc/01/09/81/564010981.db2.gz BLKADPOECHJHLZ-QWTILCQQSA-N -1 3 338.860 4.135 40 30 EIEBHM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1[O-] ZINC000409280248 564011507 /nfs/dbraw/zinc/01/15/07/564011507.db2.gz IUTHQDYKSXPQCD-UHFFFAOYSA-N -1 3 347.418 4.032 40 30 EIEBHM [O-]/N=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000253578463 564053651 /nfs/dbraw/zinc/05/36/51/564053651.db2.gz YJSOFSQGGOCGSH-CAOOACKPSA-N -1 3 340.604 4.490 40 30 EIEBHM [O-]c1ccc(Br)cc1/C=N\c1cccc2cccnc21 ZINC000104211763 219360464 /nfs/dbraw/zinc/36/04/64/219360464.db2.gz PRMRIQSTCMMWGE-GRSHGNNSSA-N -1 3 327.181 4.454 40 30 EIEBHM [O-]/N=C\c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000216862764 241214693 /nfs/dbraw/zinc/21/46/93/241214693.db2.gz YJSOFSQGGOCGSH-IUXPMGMMSA-N -1 3 340.604 4.490 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1cccc(F)c1 ZINC000409071223 564009473 /nfs/dbraw/zinc/00/94/73/564009473.db2.gz GAXWLMWXFLISDE-CIAFOILYSA-N -1 3 329.371 4.340 40 30 EIEBHM CSc1nsc(N=NCc2c([O-])ccc3ccccc32)c1C#N ZINC000004482125 210199981 /nfs/dbraw/zinc/19/99/81/210199981.db2.gz XWBDZCNUZBRQLI-GIJQJNRQSA-N -1 3 340.433 4.041 40 30 EIEBHM O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/[O-])cc2Cl)cc1 ZINC000409050144 257881581 /nfs/dbraw/zinc/88/15/81/257881581.db2.gz ZJTUADDQCUEDCC-REZTVBANSA-N -1 3 341.150 4.289 40 30 EIEBHM CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1[O-] ZINC000010118754 564127679 /nfs/dbraw/zinc/12/76/79/564127679.db2.gz PIEGNIGSCDNGPG-KEBDBYFISA-N -1 3 339.222 4.221 40 30 EIEBHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000100116541 219091395 /nfs/dbraw/zinc/09/13/95/219091395.db2.gz KDYQICKMYRRYLC-UDWIEESQSA-N -1 3 335.363 4.459 40 30 EIEBHM Cc1nc(NC(=O)c2oc3c(c2C)/C(=N\[O-])CC(C)(C)C3)sc1C ZINC000100931491 219112037 /nfs/dbraw/zinc/11/20/37/219112037.db2.gz LLCDNMGQTUAWFV-JAIQZWGSSA-N -1 3 347.440 4.064 40 30 EIEBHM Cc1ccc(C(C)C)c(NC(=S)NN=Cc2ccccc2[O-])c1 ZINC000001679463 563402444 /nfs/dbraw/zinc/40/24/44/563402444.db2.gz ULJDZNXHFHUQTO-YBFXNURJSA-N -1 3 327.453 4.365 40 30 EIEBHM CC(=NNc1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)ccc1[O-] ZINC000005480193 563534312 /nfs/dbraw/zinc/53/43/12/563534312.db2.gz BPNBYMPOACVVKJ-XDHOZWIPSA-N -1 3 327.384 4.434 40 30 EIEBHM Cc1cc(C=NNc2ccc3ccccc3n2)c([O-])c2ncccc12 ZINC000008618970 563633559 /nfs/dbraw/zinc/63/35/59/563633559.db2.gz CTQUIYYPHXCOPO-UUYOSTAYSA-N -1 3 328.375 4.243 40 30 EIEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc2ncccc2c1 ZINC000001227455 564065587 /nfs/dbraw/zinc/06/55/87/564065587.db2.gz KSBLJDDCHWUQGL-VXLYETTFSA-N -1 3 327.181 4.454 40 30 EIEBHM Cc1cc(C)cc(COc2ccc(/C=N/[O-])cc2Br)c1 ZINC000408944973 257885888 /nfs/dbraw/zinc/88/58/88/257885888.db2.gz VQAHTMRSFSPOGW-GIJQJNRQSA-N -1 3 334.213 4.453 40 30 EIEBHM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc([O-])cc3)c2C)cc1 ZINC000408740400 563639474 /nfs/dbraw/zinc/63/94/74/563639474.db2.gz BQDHXCMDHVFQFD-LPYMAVHISA-N -1 3 348.402 4.337 40 30 EIEBHM Cc1cc(C=NNc2ccc3ccccc3n2)c([O-])c2ncccc12 ZINC000017014088 563828487 /nfs/dbraw/zinc/82/84/87/563828487.db2.gz CTQUIYYPHXCOPO-WSDLNYQXSA-N -1 3 328.375 4.243 40 30 EIEBHM CCOC(=O)C(Cl)=N[N-]c1cc(Cl)c(Cl)cc1Cl ZINC000100415155 219098403 /nfs/dbraw/zinc/09/84/03/219098403.db2.gz DMPJJDCXHINUQM-SXGWCWSVSA-N -1 3 329.998 4.174 40 30 EIEBHM [O-]c1ccccc1/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1 ZINC000100452541 219099951 /nfs/dbraw/zinc/09/99/51/219099951.db2.gz NOZFZTBDJCBXIU-SRZZPIQSSA-N -1 3 333.313 4.054 40 30 EIEBHM COc1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000000569733 563348944 /nfs/dbraw/zinc/34/89/44/563348944.db2.gz HTHGGBMPZDUDOY-UDWIEESQSA-N -1 3 330.815 4.405 40 30 EIEBHM CCOc1cc(Cl)cc(/C=N/c2ccc(OC)c(OC)c2)c1[O-] ZINC000006439483 563568373 /nfs/dbraw/zinc/56/83/73/563568373.db2.gz JXSWFVIGDBCDTQ-VXLYETTFSA-N -1 3 335.787 4.212 40 30 EIEBHM Cc1cc(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000016269541 563807561 /nfs/dbraw/zinc/80/75/61/563807561.db2.gz STAGWIMGKGHCTF-LZYBPNLTSA-N -1 3 335.157 4.122 40 30 EIEBHM Cc1ccc(-n2nc3ccc(/N=C/c4ccccc4[O-])cc3n2)cc1 ZINC000003024867 564154475 /nfs/dbraw/zinc/15/44/75/564154475.db2.gz HERLUSCZLWGOOJ-FYJGNVAPSA-N -1 3 328.375 4.185 40 30 EIEBHM Cc1nonc1[N-][NH+]=C1C=CC(=O)C(C=Nc2cc(C)ccc2[O-])=C1 ZINC000004412485 210189935 /nfs/dbraw/zinc/18/99/35/210189935.db2.gz DLIOPAPSKKSIRC-HWEFLWFZSA-N -1 3 337.339 4.264 40 30 EIEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1OCc1cccc(Cl)c1 ZINC000409074302 564009529 /nfs/dbraw/zinc/00/95/29/564009529.db2.gz SXHPKRBNJIBAIW-RGVLZGJSSA-N -1 3 331.799 4.464 40 30 EIEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(Cl)cc2)c(C#N)c1C ZINC000009140927 564134210 /nfs/dbraw/zinc/13/42/10/564134210.db2.gz BBIFELAMJNPOGV-UHFFFAOYSA-N -1 3 349.868 4.017 40 30 EIEBHM CC(=O)Nc1cc(Cl)c(/N=C/c2ccc([O-])cc2O)cc1Cl ZINC000101476136 219128238 /nfs/dbraw/zinc/12/82/38/219128238.db2.gz NBIAVKTYKGNWND-CNHKJKLMSA-N -1 3 339.178 4.114 40 30 EIEBHM CC(=O)Nc1cc(Cl)c(/N=C/c2ccc(O)cc2[O-])cc1Cl ZINC000101476136 219128240 /nfs/dbraw/zinc/12/82/40/219128240.db2.gz NBIAVKTYKGNWND-CNHKJKLMSA-N -1 3 339.178 4.114 40 30 EIEBHM Cc1cc(=O)oc2ccc(OC/C(=N/[O-])c3ccc(Cl)cc3)cc12 ZINC000000036282 208553945 /nfs/dbraw/zinc/55/39/45/208553945.db2.gz NUQCBLCXURKQPA-SILNSSARSA-N -1 3 343.766 4.012 40 30 EIEBHM Cc1ccc(/C=N/c2nc3ccc(Br)cc3n2C)c([O-])c1 ZINC000000295353 563274688 /nfs/dbraw/zinc/27/46/88/563274688.db2.gz CUZPIHMDFJMWTO-GIJQJNRQSA-N -1 3 344.212 4.100 40 30 EIEBHM C=C(C)Cc1c2c3ccnc4c3n(c2ccc1[O-])c(=O)c1ccccc14 ZINC000006624379 564090785 /nfs/dbraw/zinc/09/07/85/564090785.db2.gz IKWYFJUNGMFGGH-UHFFFAOYSA-N -1 3 340.382 4.416 40 30 biogenic EIEBHM Cc1cc(/N=C/c2c([O-])ccc3cc(Br)ccc32)no1 ZINC000013125971 211524942 /nfs/dbraw/zinc/52/49/42/211524942.db2.gz CCDBLZBEMUCWNT-CAOOACKPSA-N -1 3 331.169 4.355 40 30 EIEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)c([O-])c1 ZINC000016678437 520884354 /nfs/dbraw/zinc/88/43/54/520884354.db2.gz RLPZKFKJEPTCLX-UNOMPAQXSA-N -1 3 340.452 4.294 40 30 EIEBHM COc1cc(CN=Nc2ncc(Cl)cc2Cl)cc(Cl)c1[O-] ZINC000024038133 563991489 /nfs/dbraw/zinc/99/14/89/563991489.db2.gz PTIWFAUZGVUYMA-BLLMUTORSA-N -1 3 346.601 4.202 40 30 EIEBHM [O-]c1cccc(/N=C\c2cc(Br)c(Br)o2)c1 ZINC000408953998 564008230 /nfs/dbraw/zinc/00/82/30/564008230.db2.gz RIZFKYNPQDDAFY-NSIKDUERSA-N -1 3 344.990 4.261 40 30 EIEBHM Cc1sc([N-]C(=S)NC(=O)c2cccc(Cl)c2)c(C#N)c1C ZINC000009140930 564134228 /nfs/dbraw/zinc/13/42/28/564134228.db2.gz IUMGZOPXIFYGGW-UHFFFAOYSA-N -1 3 349.868 4.017 40 30 EIEBHM Cc1ccccc1NC(=O)c1ccc(/N=C/c2ccc(O)c([O-])c2)cc1 ZINC000000058627 209394052 /nfs/dbraw/zinc/39/40/52/209394052.db2.gz VIRWFLYFDZWPOS-LPYMAVHISA-N -1 3 346.386 4.409 40 30 EIEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000000277673 563271076 /nfs/dbraw/zinc/27/10/76/563271076.db2.gz AYPQMHUIZPQYHI-UDWIEESQSA-N -1 3 335.363 4.459 40 30 EIEBHM C=CCc1cccc(CN=Nc2nc(-c3ccccc3)c(C)s2)c1[O-] ZINC000005610748 563542960 /nfs/dbraw/zinc/54/29/60/563542960.db2.gz HXAARDWOWCYNHP-FYJGNVAPSA-N -1 3 349.459 4.421 40 30 EIEBHM COc1cc(/C=N/[O-])cc(Cl)c1OCc1cccc(Cl)c1 ZINC000011945178 564018055 /nfs/dbraw/zinc/01/80/55/564018055.db2.gz XIDADUMEIUFKTM-QGMBQPNBSA-N -1 3 326.179 4.389 40 30 EIEBHM COc1ccc([C@H](C)/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000057412003 1046244485 /nfs/dbraw/zinc/24/44/85/1046244485.db2.gz HZPFYHSKQOETIF-HPAYWCODSA-N -1 3 334.213 4.343 40 30 EIEBHM C=CCSC1=N/C(=C\c2c([O-])ccc3ccccc32)C(=O)S1 ZINC000006820058 563587896 /nfs/dbraw/zinc/58/78/96/563587896.db2.gz HHKOWNZFPQYVNG-UVTDQMKNSA-N -1 3 327.430 4.435 40 30 EIEBHM COc1ccc2c(c1)OCc1sc(/N=C/c3ccc([O-])cc3)nc1-2 ZINC000408722036 563618523 /nfs/dbraw/zinc/61/85/23/563618523.db2.gz CGXNQODNISGBKO-DJKKODMXSA-N -1 3 338.388 4.167 40 30 EIEBHM [O-]c1cccc(/N=C\c2cc(Br)c(N3CCCC3)o2)c1 ZINC000408859817 564007711 /nfs/dbraw/zinc/00/77/11/564007711.db2.gz ZXTCMECWOCXWLP-YVLHZVERSA-N -1 3 335.201 4.099 40 30 EIEBHM Cc1cccc(/N=C\c2ccc([O-])c(I)c2)c1 ZINC000408961485 564008326 /nfs/dbraw/zinc/00/83/26/564008326.db2.gz CMGKNVOCBQFJKI-SXGWCWSVSA-N -1 3 337.160 4.056 40 30 EIEBHM COc1ccc2c(c1)CCc1sc(/N=C/c3ccccc3[O-])nc1-2 ZINC000059459314 214620073 /nfs/dbraw/zinc/62/00/73/214620073.db2.gz XXHNHDFHZAKELF-RGVLZGJSSA-N -1 3 336.416 4.374 40 30 EIEBHM [O-]/N=C\c1ccc(OCc2cccc(Br)c2)c(Cl)c1 ZINC000216853269 241215518 /nfs/dbraw/zinc/21/55/18/241215518.db2.gz FRUWERDTHMMDKP-IUXPMGMMSA-N -1 3 340.604 4.490 40 30 EIEBHM COc1cc(/C=N\[O-])cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000100250223 563982457 /nfs/dbraw/zinc/98/24/57/563982457.db2.gz UDDAHUCFQIMMRT-LSCVHKIXSA-N -1 3 326.179 4.389 40 30 EIEBHM O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Cl)ccc1[O-] ZINC000408876054 564007803 /nfs/dbraw/zinc/00/78/03/564007803.db2.gz MJZHFTMRDGQARK-ZSOIEALJSA-N -1 3 348.786 4.076 40 30 EIEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccccc1Br ZINC000256051104 564134768 /nfs/dbraw/zinc/13/47/68/564134768.db2.gz HSKRPKMXSJVPPR-NVMNQCDNSA-N -1 3 348.196 4.093 40 30 EIEBHM Cc1nc2cc(N=Cc3cc(Br)ccc3[O-])ccc2[nH]1 ZINC000059843785 563949474 /nfs/dbraw/zinc/94/94/74/563949474.db2.gz LQIZOFXRZDDRQS-CAOOACKPSA-N -1 3 330.185 4.090 40 30 EIEBHM C=CCc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])cc(OCC)c1[O-] ZINC000408850089 564007593 /nfs/dbraw/zinc/00/75/93/564007593.db2.gz FQAUPTORWIUGGX-UDWIEESQSA-N -1 3 340.379 4.487 40 30 EIEBHM Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccc(Br)cc1 ZINC000256052663 564134749 /nfs/dbraw/zinc/13/47/49/564134749.db2.gz OFJSJQYCBCWCQL-NVMNQCDNSA-N -1 3 348.196 4.093 40 30 EIEBHM COc1ccc(C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100244414 219095136 /nfs/dbraw/zinc/09/51/36/219095136.db2.gz SELKKFNQPHGUOZ-UXBLZVDNSA-N -1 3 346.198 4.153 40 30 EIEBHM COc1ccc(C(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100244414 219095138 /nfs/dbraw/zinc/09/51/38/219095138.db2.gz SELKKFNQPHGUOZ-UXBLZVDNSA-N -1 3 346.198 4.153 40 30 EIEBHM N#Cc1ccc(-c2ccc(OCCCCCCC(=O)N[O-])cc2)cc1 ZINC000003821385 210076288 /nfs/dbraw/zinc/07/62/88/210076288.db2.gz DWIYBCKFYUQVLU-UHFFFAOYSA-N -1 3 338.407 4.060 40 30 EIEBHM CCCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000006635083 563575470 /nfs/dbraw/zinc/57/54/70/563575470.db2.gz VZDNXRUKHUDTIV-LLVKDONJSA-N -1 3 349.525 4.138 40 30 EIEBHM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc([O-])c3)c2C)cc1 ZINC000408744542 563640264 /nfs/dbraw/zinc/64/02/64/563640264.db2.gz YLXWMFHOEQXRAI-LPYMAVHISA-N -1 3 348.402 4.337 40 30 EIEBHM