smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccccc2n2c(-c3ccccc3[O-])nnc2n1-c1ccccc1 ZINC000001642079 204015442 /nfs/dbraw/zinc/01/54/42/204015442.db2.gz LJEATZMVKVKOFJ-UHFFFAOYSA-N -1 3 354.369 3.406 1 0 FGAFHM CNC(=S)Nc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000040431195 205070267 /nfs/dbraw/zinc/07/02/67/205070267.db2.gz HFEKBOWDZUJMEM-UHFFFAOYSA-N -1 3 371.491 3.051 1 0 FGAFHM Cc1cccc(NC(=O)[N-]c2ccc(-c3noc4ncnc(N)c43)o2)c1 ZINC000040764441 205081735 /nfs/dbraw/zinc/08/17/35/205081735.db2.gz DOAJPLVYPQELON-UHFFFAOYSA-N -1 3 350.338 3.412 1 0 FGAFHM COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[n-]c12 ZINC000072106039 205468160 /nfs/dbraw/zinc/46/81/60/205468160.db2.gz LACXQCASFRBULF-UHFFFAOYSA-N -1 3 352.434 3.235 1 0 FGAFHM CCOC(=O)C(=O)[N-]c1sc(-c2ccccc2)c(C)c1C(=O)OCC ZINC000045258403 205119544 /nfs/dbraw/zinc/11/95/44/205119544.db2.gz IVKUVQKYDLMXII-UHFFFAOYSA-N -1 3 361.419 3.402 1 0 FGAFHM O=C(NCc1ccccc1)c1cc2c(c3c4ccccc4[nH]c31)C(=O)[N-]C2=O ZINC000064453481 205299101 /nfs/dbraw/zinc/29/91/01/205299101.db2.gz UZNAXAGXPGSSRP-UHFFFAOYSA-N -1 3 369.380 3.135 1 0 FGAFHM CCCCC[C@H](CN([O-])C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000040409724 581091821 /nfs/dbraw/zinc/09/18/21/581091821.db2.gz RVDPUENQQQYFQZ-QAPCUYQASA-N -1 3 372.469 3.271 1 0 FGAFHM O=c1[n-]c(=O)c(Cc2ccccc2)c(N2CCC[C@H](c3ccccc3)C2)[nH]1 ZINC000028708049 581101739 /nfs/dbraw/zinc/10/17/39/581101739.db2.gz QJAPWUPTHIMARS-SFHVURJKSA-N -1 3 361.445 3.038 1 0 FGAFHM CC(C)[C@]1(O)CC[C@@]2(C)C=C[C@](C)(O)C[C@H](OC(=O)c3ccc([O-])cc3)[C@@H]12 ZINC000095912663 291067392 /nfs/dbraw/zinc/06/73/92/291067392.db2.gz MQNDIFGHQSDIOB-QRKBLAFPSA-N -1 3 374.477 3.432 1 0 biogenic,in-vitro FGAFHM O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc3c(cc1c2[O-])OCO3 ZINC000014640947 204584739 /nfs/dbraw/zinc/58/47/39/204584739.db2.gz YYFMUDJSHVYJGD-UHFFFAOYSA-N -1 3 364.309 3.340 1 0 biogenic,in-vitro FGAFHM COc1cc(-c2cc(=O)c3ccc(OC(C)=O)cc3o2)cc(OC)c1[O-] ZINC000040950086 205085083 /nfs/dbraw/zinc/08/50/83/205085083.db2.gz QKUBDHPBLXARRP-UHFFFAOYSA-N -1 3 356.330 3.108 1 0 FGAFHM COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(OC)c-3o2)cc1OC ZINC000014645296 560101302 /nfs/dbraw/zinc/10/13/02/560101302.db2.gz HIUKQMVQSJHRNC-UHFFFAOYSA-N -1 3 358.346 3.200 1 0 endogenous,in-man FGAFHM O=c1[n-]c(=O)c(Cc2ccccc2)c(N2CCC[C@@H](c3ccccc3)C2)[nH]1 ZINC000028708048 581101861 /nfs/dbraw/zinc/10/18/61/581101861.db2.gz QJAPWUPTHIMARS-GOSISDBHSA-N -1 3 361.445 3.038 1 0 FGAFHM COc1c(OC)c(OC)c2c(=O)cc(-c3ccc([O-])cc3)oc2c1OC ZINC000014645384 560101243 /nfs/dbraw/zinc/10/12/43/560101243.db2.gz IECRXMSGDFIOEY-UHFFFAOYSA-N -1 3 358.346 3.200 1 0 endogenous,in-man FGAFHM O=c1[n-]c(-c2cc3cc(Br)ccc3oc2=O)nc2ccccc21 ZINC000005091805 204192334 /nfs/dbraw/zinc/19/23/34/204192334.db2.gz XAAZSZZOXDGVBL-UHFFFAOYSA-N -1 3 369.174 3.459 1 0 FGAFHM Cc1c(=O)[n-]c(N2CCSCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000028866770 136153511 /nfs/dbraw/zinc/15/35/11/136153511.db2.gz ZUVVXYGGMSOHJK-SNVBAGLBSA-N -1 3 351.422 3.062 1 0 FGAFHM Cc1c(=O)[n-]c(N2CCSCC2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028866773 136153547 /nfs/dbraw/zinc/15/35/47/136153547.db2.gz ZUVVXYGGMSOHJK-JTQLQIEISA-N -1 3 351.422 3.062 1 0 FGAFHM C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014948199 207530715 /nfs/dbraw/zinc/53/07/15/207530715.db2.gz QOHCKNSBKXAMAV-AGRHKRQWSA-N -1 3 370.424 3.053 1 0 FGAFHM O=C1Cc2cnc(Nc3ccc([O-])c(Cl)c3)nc2-c2ncccc2N1 ZINC000045357481 208332222 /nfs/dbraw/zinc/33/22/22/208332222.db2.gz PHOCQCHTHJNVPB-UHFFFAOYSA-N -1 3 353.769 3.136 1 0 FGAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc3ccc(C)cc3nc2Cl)S1 ZINC000098084827 209204569 /nfs/dbraw/zinc/20/45/69/209204569.db2.gz HVMNZFLPJJLELS-HNNXBMFYSA-N -1 3 362.842 3.198 1 0 FGAFHM Cc1csc([N-]c2ncnc3ccc(Sc4nncn4C)cc32)n1 ZINC000038208654 581094157 /nfs/dbraw/zinc/09/41/57/581094157.db2.gz DPRXXHHICPMXGX-UHFFFAOYSA-N -1 3 355.452 3.418 1 0 FGAFHM COc1cc(C[S@](=O)c2nc3cscc3[n-]2)ncc1Br ZINC000008462259 207233813 /nfs/dbraw/zinc/23/38/13/207233813.db2.gz HQQZAKIRPZTALV-HXUWFJFHSA-N -1 3 372.269 3.098 1 0 FGAFHM O=C(NC(=O)c1c([O-])cccc1O)NC1c2ccccc2-c2ccccc21 ZINC000043069795 208300645 /nfs/dbraw/zinc/30/06/45/208300645.db2.gz ZYTNFBHCEBPFQV-UHFFFAOYSA-N -1 3 360.369 3.307 1 0 FGAFHM CN1CCN(c2ccc3cc(-c4nc5ccccc5[n-]4)c(=O)oc3c2)CC1 ZINC000096907923 132226123 /nfs/dbraw/zinc/22/61/23/132226123.db2.gz HPLMSCYSFNNJJD-UHFFFAOYSA-N -1 3 360.417 3.088 1 0 FGAFHM CCC[C@H]1[C@@H]2C(=O)N(c3ccccc3OC)C([O-])=C2ON1c1ccccc1 ZINC000136262990 209374116 /nfs/dbraw/zinc/37/41/16/209374116.db2.gz HUDWMABWHZFEIK-YTQUADARSA-N -1 3 366.417 3.174 1 0 FGAFHM CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)c1ccccc1)C(C)(C)C ZINC000013588279 581092667 /nfs/dbraw/zinc/09/26/67/581092667.db2.gz SEWKIBJOBYMVII-SJLPKXTDSA-N -1 3 362.470 3.054 1 0 FGAFHM CC1=C[C@H](OC(=O)c2ccc([O-])cc2)[C@H]2[C@](O)(C(C)C)CC[C@@]2(C)C[C@@H]1O ZINC000095912714 291067907 /nfs/dbraw/zinc/06/79/07/291067907.db2.gz JYELHVZHUTYKGP-WJJPVSRMSA-N -1 3 374.477 3.432 1 0 biogenic,in-vitro FGAFHM O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc([O-])c(F)c2)n[nH]c1=O ZINC000042989423 208299045 /nfs/dbraw/zinc/29/90/45/208299045.db2.gz AGGRRECHHOVABN-UHFFFAOYSA-N -1 3 373.771 3.277 1 0 FGAFHM COP(=O)(OC)C([O-])(c1ccc(Cl)cc1)P(=O)(OC)OC ZINC000029226705 211507801 /nfs/dbraw/zinc/50/78/01/211507801.db2.gz GFKUNBLVECLJCG-UHFFFAOYSA-N -1 3 358.651 3.414 1 0 FGAFHM C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014948225 211107263 /nfs/dbraw/zinc/10/72/63/211107263.db2.gz IONZTRAOXGPUKF-AGRHKRQWSA-N -1 3 370.424 3.053 1 0 FGAFHM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CNCC2 ZINC000027980721 211475646 /nfs/dbraw/zinc/47/56/46/211475646.db2.gz FZYGHFSUGYJBRG-UHFFFAOYSA-N -1 3 356.369 3.152 1 0 FGAFHM CS(=O)(=O)[N-]c1cc2c(cc1Cc1ccc(F)cc1F)C(=O)CC2 ZINC000013744826 211057048 /nfs/dbraw/zinc/05/70/48/211057048.db2.gz UBHILSKDYRUXLP-UHFFFAOYSA-N -1 3 351.374 3.056 1 0 FGAFHM COc1ccc(C=C(Cl)C(=O)[N-]n2c(C)nc3ccccc3c2=O)cc1 ZINC000098084835 222228188 /nfs/dbraw/zinc/22/81/88/222228188.db2.gz UZYWCEURNLZXFW-WJDWOHSUSA-N -1 3 369.808 3.064 1 0 FGAFHM CC(=O)c1c(C)cc(OC(=O)c2c(C)cc([O-])c(C(C)=O)c2O)c(C)c1O ZINC000095486194 291066785 /nfs/dbraw/zinc/06/67/85/291066785.db2.gz CRDLOSDZECLADA-UHFFFAOYSA-N -1 3 372.373 3.353 1 0 biogenic,in-vitro FGAFHM COC(=O)/C=C/c1ccc([O-])c(Oc2ccc(CCC(=O)OC)cc2)c1 ZINC000013383421 291069290 /nfs/dbraw/zinc/06/92/90/291069290.db2.gz SVHVUJXOBGSWIX-KPKJPENVSA-N -1 3 356.374 3.476 1 0 biogenic,in-vitro FGAFHM COc1cccc(-c2cc([O-])c3c(=O)cc(OC)c(OC)c-3o2)c1OC ZINC000014644284 291072892 /nfs/dbraw/zinc/07/28/92/291072892.db2.gz BOWQAZJBVPUOQA-UHFFFAOYSA-N -1 3 358.346 3.200 1 0 biogenic,in-vitro FGAFHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cccnc1 ZINC000104388082 222357354 /nfs/dbraw/zinc/35/73/54/222357354.db2.gz YKFWAKMOOYQKRM-UFYCRDLUSA-N -1 3 371.396 3.133 1 0 FGAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc3cc(C)ccc3nc2Cl)S1 ZINC000098083279 222226306 /nfs/dbraw/zinc/22/63/06/222226306.db2.gz NNOOHEIYUOYVHA-OAHLLOKOSA-N -1 3 362.842 3.198 1 0 FGAFHM O=c1c(-c2ccc([O-])cc2)nnc2n(Cc3ccccc3)c3ccccc3n21 ZINC000013861561 211064145 /nfs/dbraw/zinc/06/41/45/211064145.db2.gz JYELSORFHCQDSM-UHFFFAOYSA-N -1 3 368.396 3.465 1 0 FGAFHM COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c([O-])cc(OC)cc21 ZINC000000581498 219305530 /nfs/dbraw/zinc/30/55/30/219305530.db2.gz CXCSYLLGUQWHHQ-UHFFFAOYSA-N -1 3 373.792 3.209 1 0 FGAFHM COC(=O)Cn1cc(-c2cccc(Cl)c2)c([O-])c2c(=O)cc(OC)cc1-2 ZINC000000581498 219305532 /nfs/dbraw/zinc/30/55/32/219305532.db2.gz CXCSYLLGUQWHHQ-UHFFFAOYSA-N -1 3 373.792 3.209 1 0 FGAFHM CCCNC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3)nn2)cc1[O-] ZINC000071315918 221341337 /nfs/dbraw/zinc/34/13/37/221341337.db2.gz SJBAIRNJBQXNSR-UHFFFAOYSA-N -1 3 358.348 3.058 1 0 FGAFHM CCCC[C@H](CN([O-])C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 ZINC000040980708 581092675 /nfs/dbraw/zinc/09/26/75/581092675.db2.gz QDDZLTVSNABZIK-ZBFHGGJFSA-N -1 3 359.426 3.145 1 0 in-vivo FGAFHM Cc1cc(Br)c([O-])c(C(=O)Nc2ccc(NC(=N)N)cc2)c1 ZINC000013444470 220066815 /nfs/dbraw/zinc/06/68/15/220066815.db2.gz LPZRNUYWFIHPTO-UHFFFAOYSA-N -1 3 363.215 3.021 1 0 FGAFHM COc1ccc(C(=O)c2cc([O-])c3c(c2)Cc2cccc(O)c2C3=O)cc1 ZINC000013736903 220091772 /nfs/dbraw/zinc/09/17/72/220091772.db2.gz ONBOREVUWXZLHK-UHFFFAOYSA-N -1 3 360.365 3.473 1 0 FGAFHM Cc1ccc(C2=NN(c3nc(C)cc(C)n3)[C@]([O-])(C(F)(F)F)C2)cc1 ZINC000103285627 222332002 /nfs/dbraw/zinc/33/20/02/222332002.db2.gz VJJXDFLNLHABCQ-MRXNPFEDSA-N -1 3 350.344 3.267 1 0 FGAFHM CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(=O)C=C([O-])C3)cc2)CC1 ZINC000102923602 534838354 /nfs/dbraw/zinc/83/83/54/534838354.db2.gz LMOBTCPMDWVRMS-UHFFFAOYSA-N -1 3 372.465 3.149 1 0 FGAFHM CC1=C[C@H](OC(=O)c2ccc([O-])cc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@H]1O ZINC000095912662 291067909 /nfs/dbraw/zinc/06/79/09/291067909.db2.gz JYELHVZHUTYKGP-MGFHSNFOSA-N -1 3 374.477 3.432 1 0 biogenic,in-vitro FGAFHM CCOC(=O)c1c[n-]c2c3nc(-c4cccc(OC)c4)cn3ccc2c1=O ZINC000084616363 221724579 /nfs/dbraw/zinc/72/45/79/221724579.db2.gz MPYNNEUGIMKSKP-UHFFFAOYSA-N -1 3 363.373 3.440 1 0 FGAFHM COc1ccnc(C[S@](=O)c2nc3cscc3[n-]2)c1Br ZINC000008463348 204332791 /nfs/dbraw/zinc/33/27/91/204332791.db2.gz ROQOJPXNKLSKOS-HXUWFJFHSA-N -1 3 372.269 3.098 1 0 FGAFHM O=C(c1cc(OC(F)(F)F)ccc1[O-])N1CCN(c2ccccc2)CC1 ZINC000045190523 136121910 /nfs/dbraw/zinc/12/19/10/136121910.db2.gz FGZWSQQDBDJLTB-UHFFFAOYSA-N -1 3 366.339 3.253 1 0 FGAFHM CCCCCCc1ccc(Cn2cc(Br)c(=O)[n-]c2=O)cc1 ZINC000040980098 205086281 /nfs/dbraw/zinc/08/62/81/205086281.db2.gz VUZIBIVENWGRBZ-UHFFFAOYSA-N -1 3 365.271 3.470 1 0 FGAFHM O=C(NC(=O)c1c([O-])cccc1O)NC(c1ccccc1)c1ccccc1 ZINC000043009654 205100118 /nfs/dbraw/zinc/10/01/18/205100118.db2.gz KOEMGZKYPZVGAO-UHFFFAOYSA-N -1 3 362.385 3.327 1 0 FGAFHM O=S(=O)([N-]Cc1csc(-c2cccnc2)n1)c1ccc(Cl)s1 ZINC000004166832 204124487 /nfs/dbraw/zinc/12/44/87/204124487.db2.gz VMECADNTLGXXOM-UHFFFAOYSA-N -1 3 371.896 3.399 3 0 FGAFHM O=C1Cc2cnc(Nc3ccc([O-])c(Cl)c3)nc2-c2cnccc2N1 ZINC000045368437 205121066 /nfs/dbraw/zinc/12/10/66/205121066.db2.gz VCKGXGZVFOOGNC-UHFFFAOYSA-N -1 3 353.769 3.136 1 0 FGAFHM CCOc1cc(C=C2SC(=O)[N-]C2=O)c(Br)cc1OC ZINC000045370997 205121934 /nfs/dbraw/zinc/12/19/34/205121934.db2.gz MFDFAKYNUYDNBA-WZUFQYTHSA-N -1 3 358.213 3.180 1 0 FGAFHM O=C([O-])c1ccc(OC[C@H](O)CN2CCC(c3ccccc3)CC2)cc1 ZINC000029335373 493833683 /nfs/dbraw/zinc/83/36/83/493833683.db2.gz QSHWFMRMPPZTLU-LJQANCHMSA-N -1 3 355.434 3.004 1 0 FGAFHM O=C(Nc1ccccc1-c1nnn[n-]1)c1cccc2c1C(=O)c1ccccc1-2 ZINC000035791912 208134823 /nfs/dbraw/zinc/13/48/23/208134823.db2.gz BLELSELIFOYDOU-UHFFFAOYSA-N -1 3 367.368 3.330 1 0 FGAFHM O=C(Nc1ccccc1-c1nn[n-]n1)c1cccc2c1C(=O)c1ccccc1-2 ZINC000035791912 208134828 /nfs/dbraw/zinc/13/48/28/208134828.db2.gz BLELSELIFOYDOU-UHFFFAOYSA-N -1 3 367.368 3.330 1 0 FGAFHM Cc1cc(=O)[n-]c(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)n1 ZINC000033504944 208094620 /nfs/dbraw/zinc/09/46/20/208094620.db2.gz QLZHBMLOHXQQBE-CYBMUJFWSA-N -1 3 356.234 3.164 1 0 FGAFHM C[C@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)c1ccc(N(C)C)cc1)N2 ZINC000004140709 207002773 /nfs/dbraw/zinc/00/27/73/207002773.db2.gz DPWDQFFZSQUQCA-FABXCBLPSA-N -1 3 369.387 3.252 1 0 FGAFHM CC(C)c1c2cc(Cl)ccc2oc1S(=O)(=O)c1ccc(=O)[n-]n1 ZINC000011536190 207313684 /nfs/dbraw/zinc/31/36/84/207313684.db2.gz MVDAJCXOQBRPQC-UHFFFAOYSA-N -1 3 352.799 3.126 1 0 FGAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccc(CO)cc2)[nH]c2ccc(O)cc21 ZINC000034804154 208110805 /nfs/dbraw/zinc/11/08/05/208110805.db2.gz DLHUAXTYZDVFFH-UHFFFAOYSA-N -1 3 358.353 3.070 1 0 FGAFHM CCc1ccccc1-c1cccc2sc(C(=O)NC[C@H](N)C(=O)[O-])cc21 ZINC000043009644 208297650 /nfs/dbraw/zinc/29/76/50/208297650.db2.gz ZUPGUTSURDGFHW-INIZCTEOSA-N -1 3 368.458 3.272 1 0 FGAFHM CCc1ccccc1-c1cccc2cc(C(=O)NC[C@@H](N)C(=O)[O-])ccc21 ZINC000043072164 208301363 /nfs/dbraw/zinc/30/13/63/208301363.db2.gz ALTUZSMMOFRUSL-HXUWFJFHSA-N -1 3 362.429 3.211 1 0 FGAFHM C[C@@H]1Oc2ccc(Br)cc2C=C1C=C1SC(=O)[N-]C1=O ZINC000095593009 209083188 /nfs/dbraw/zinc/08/31/88/209083188.db2.gz XDCLEBSPQIQGHU-WSPCNJHZSA-N -1 3 352.209 3.480 1 0 FGAFHM O=C([O-])c1ccc(OC[C@@H](O)CN2CCC(c3ccccc3)CC2)cc1 ZINC000029335376 493833804 /nfs/dbraw/zinc/83/38/04/493833804.db2.gz QSHWFMRMPPZTLU-IBGZPJMESA-N -1 3 355.434 3.004 1 0 FGAFHM CO[C@H]1C[C@H]2[C@@H]3CCC(=O)c4c3c(ccc4[O-])[C@]2(O)c2cccc(O)c21 ZINC000040753966 208268405 /nfs/dbraw/zinc/26/84/05/208268405.db2.gz GLJYOQVDANSTQF-NQANIHDXSA-N -1 3 352.386 3.115 1 0 FGAFHM COc1cc2[nH]cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2c([O-])c1 ZINC000043068907 208301435 /nfs/dbraw/zinc/30/14/35/208301435.db2.gz UYAUYDQPWTVRCA-UHFFFAOYSA-N -1 3 357.362 3.139 1 0 FGAFHM CCC(=O)Oc1cc([O-])c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000095561784 209080285 /nfs/dbraw/zinc/08/02/85/209080285.db2.gz IZBPDMCAROTAKB-MRXNPFEDSA-N -1 3 358.346 3.128 1 0 FGAFHM COc1cc([O-])c2c(c1)O[C@H](c1c(OC)cc(OC)cc1OC)CC2=O ZINC000014643427 220128843 /nfs/dbraw/zinc/12/88/43/220128843.db2.gz JEXUYOSYJIRTIF-KRWDZBQOSA-N -1 3 360.362 3.133 1 0 endogenous,in-man FGAFHM COc1cc(N)ccc1-c1nc2c(C)[n-]n(C3CCCCC3)c(=O)c-2n1 ZINC000095554108 209078766 /nfs/dbraw/zinc/07/87/66/209078766.db2.gz KIURSEWENRYPDI-UHFFFAOYSA-N -1 3 353.426 3.191 1 0 FGAFHM COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c([O-])c-2n1 ZINC000095554108 209078768 /nfs/dbraw/zinc/07/87/68/209078768.db2.gz KIURSEWENRYPDI-UHFFFAOYSA-N -1 3 353.426 3.191 1 0 FGAFHM COc1cc(N)ccc1-c1nc2c([n-]1)c(=O)n(C1CCCCC1)nc2C ZINC000095554108 209078771 /nfs/dbraw/zinc/07/87/71/209078771.db2.gz KIURSEWENRYPDI-UHFFFAOYSA-N -1 3 353.426 3.191 1 0 FGAFHM COc1cc(N)ccc1-c1nc2c([n-]1)c(C)nn(C1CCCCC1)c2=O ZINC000095554108 209078774 /nfs/dbraw/zinc/07/87/74/209078774.db2.gz KIURSEWENRYPDI-UHFFFAOYSA-N -1 3 353.426 3.191 1 0 FGAFHM COc1c([O-])c(CC=C(C)C)c(O)c2c1O[C@H](c1ccccc1)[C@@H](O)C2=O ZINC000014762732 291069668 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HQQZAKIRPZTALV-FQEVSTJZSA-N -1 3 372.269 3.098 1 0 FGAFHM O=c1[nH]c2ccccc2c([O-])c1CCCN1CCN(c2ccccc2)CC1 ZINC000169317045 132261443 /nfs/dbraw/zinc/26/14/43/132261443.db2.gz YZQQMFPWHJROTN-IBGZPJMESA-N -1 3 363.461 3.040 1 0 FGAFHM COc1cc([N-]S(=O)(=O)c2ccccc2)ccc1-n1cnc(Cl)c1 ZINC000103235392 222328313 /nfs/dbraw/zinc/32/83/13/222328313.db2.gz YWYAMWJIRRGWDO-UHFFFAOYSA-N -1 3 363.826 3.335 1 0 FGAFHM COc1c(OC)c(OC)c2c(=O)cc(-c3ccccc3[O-])oc2c1OC ZINC000082156015 221706642 /nfs/dbraw/zinc/70/66/42/221706642.db2.gz UGMNKIHFPHEWAF-UHFFFAOYSA-N -1 3 358.346 3.200 1 0 FGAFHM CO[C@@H]1Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2C(C)(C)[C@@H]1O ZINC000013459665 291069574 /nfs/dbraw/zinc/06/95/74/291069574.db2.gz VOVTXFRZQXJNOQ-WOJBJXKFSA-N -1 3 368.385 3.169 1 0 biogenic,in-vitro FGAFHM COc1c2c(c(CCCCCc3ccccc3)c(O)c1OC)C(=O)C(=O)[N-]2 ZINC000014652116 291069615 /nfs/dbraw/zinc/06/96/15/291069615.db2.gz XGNGWQYOWZJAJF-UHFFFAOYSA-N -1 3 369.417 3.500 1 0 biogenic,in-vitro FGAFHM COC(=O)c1[n-]c2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045256030 211810909 /nfs/dbraw/zinc/81/09/09/211810909.db2.gz HXVMVAUGMOCEED-UHFFFAOYSA-N -1 3 369.373 3.211 1 0 FGAFHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1ccncc1 ZINC000104387655 222357052 /nfs/dbraw/zinc/35/70/52/222357052.db2.gz CYMUQKWPHCOSDQ-UFYCRDLUSA-N -1 3 371.396 3.133 1 0 FGAFHM COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1cccc([O-])c1O[C@@H]3OC ZINC000013378585 210182403 /nfs/dbraw/zinc/18/24/03/210182403.db2.gz KZXDJFLGVUVMJX-IBGZPJMESA-N -1 3 356.330 3.226 1 0 FGAFHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccccn1 ZINC000058592160 212012133 /nfs/dbraw/zinc/01/21/33/212012133.db2.gz VJEQPFBKQXOJQL-UHFFFAOYSA-N -1 3 371.393 3.274 1 0 FGAFHM CCCC[C@H](CN([O-])C=O)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C ZINC000066099595 221241955 /nfs/dbraw/zinc/24/19/55/221241955.db2.gz ZLPSXPCAFMHHBZ-HIFRSBDPSA-N -1 3 358.479 3.149 1 0 FGAFHM O=c1[nH]c2ccccc2c([O-])c1CCCN1CCN(c2ccccc2)CC1 ZINC000169317046 132261651 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COc1ccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000015952254 220173065 /nfs/dbraw/zinc/17/30/65/220173065.db2.gz DERCBWLVMLBEMQ-ZDUSSCGKSA-N -1 3 364.405 3.162 3 0 FGAFHM Cc1cc(=O)[n-]c(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)n1 ZINC000033504946 220744613 /nfs/dbraw/zinc/74/46/13/220744613.db2.gz QLZHBMLOHXQQBE-ZDUSSCGKSA-N -1 3 356.234 3.164 1 0 FGAFHM CC[C@@H](c1ccc(F)c(F)c1)n1c(C(=O)OC)c(C(=O)OC)[n-]c1=S ZINC000013977431 220100327 /nfs/dbraw/zinc/10/03/27/220100327.db2.gz PBJHISOWRYPYBX-NSHDSACASA-N -1 3 370.377 3.396 1 0 FGAFHM CS(=O)(=O)[N-]c1cc2c(cc1Nc1ccc(F)cc1F)C(=O)CC2 ZINC000013744788 220092151 /nfs/dbraw/zinc/09/21/51/220092151.db2.gz NYDRPXZHCPHNMB-UHFFFAOYSA-N -1 3 352.362 3.209 1 0 FGAFHM C[C@@H](C(=O)c1c([O-])c2c(c3c1OC(=O)C[C@@H]3C)OC(C)(C)C=C2)[C@H](C)O ZINC000014930291 220136191 /nfs/dbraw/zinc/13/61/91/220136191.db2.gz YBTZYMZAMUEVJB-AXFHLTTASA-N -1 3 360.406 3.189 1 0 FGAFHM CCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[n-]1 ZINC000013755570 220093621 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