smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S ZINC000409346978 530039712 /nfs/dbraw/zinc/03/97/12/530039712.db2.gz OZRNOQAARBNAMD-UVTDQMKNSA-N 0 0 378.475 1.755 40 10 GDCBRN COCCNC(=O)c1cc(N)ccc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000225490117 206050663 /nfs/dbraw/zinc/05/06/63/206050663.db2.gz XGJXPNOEPUFVQH-UHFFFAOYSA-N 0 0 384.480 1.980 40 10 GDCBRN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000408963184 534145084 /nfs/dbraw/zinc/14/50/84/534145084.db2.gz APEOCDIVLJQLJI-UHFFFAOYSA-N 0 0 396.472 1.792 40 10 GDCBRN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217488461 570942885 /nfs/dbraw/zinc/94/28/85/570942885.db2.gz LLKJOPIIGSTDCN-LHUKNYEISA-N 0 0 396.399 1.387 40 10 GDCBRN COCCN1C(=O)[C@H]2[C@H](c3ccccc3O)NN(Cc3ccccc3)[C@@H]2C1=O ZINC000019169516 570959513 /nfs/dbraw/zinc/95/95/13/570959513.db2.gz GBPYHANSDUEAFK-FHWLQOOXSA-N 0 0 381.432 1.454 40 10 GDCBRN CNC(=O)N[C@@H](c1cc(OC)c(O)c(OC)c1)c1cc2c(cc1O)OCO2 ZINC000006378851 204175861 /nfs/dbraw/zinc/17/58/61/204175861.db2.gz WEYRQRFVDUFPAY-INIZCTEOSA-N 0 0 376.365 1.862 40 10 GDCBRN CCOC(=O)Cn1c(C)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000408820658 528920659 /nfs/dbraw/zinc/92/06/59/528920659.db2.gz XUSNZZBHTWRTJZ-UHFFFAOYSA-N 0 0 383.404 1.947 40 10 GDCBRN CCOC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000059139503 570650678 /nfs/dbraw/zinc/65/06/78/570650678.db2.gz LQAJXLIJWNJPNL-UHFFFAOYSA-N 0 0 392.433 1.236 40 10 GDCBRN C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015240106 570903961 /nfs/dbraw/zinc/90/39/61/570903961.db2.gz LLKJOPIIGSTDCN-WCLQXYBISA-N 0 0 396.399 1.387 40 10 GDCBRN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1 ZINC000409219245 231182647 /nfs/dbraw/zinc/18/26/47/231182647.db2.gz KLCVMOXBDNOEFW-UHFFFAOYSA-N 0 0 395.440 1.927 40 10 GDCBRN Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1C ZINC000409224155 231183382 /nfs/dbraw/zinc/18/33/82/231183382.db2.gz KZDBZFRHPDUXBP-YVLHZVERSA-N 0 0 393.399 1.834 40 10 GDCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(N2CCCCC2)o1 ZINC000059437436 530735002 /nfs/dbraw/zinc/73/50/02/530735002.db2.gz CPVOLXKDKIENII-UHFFFAOYSA-N 0 0 384.255 1.947 40 10 GDCBRN CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)ccc1OC ZINC000223878368 206007622 /nfs/dbraw/zinc/00/76/22/206007622.db2.gz VNLKRSLXNCRIEC-UHFFFAOYSA-N 0 0 391.493 1.942 40 10 GDCBRN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1CSC[C@H]1O ZINC000054360890 206210639 /nfs/dbraw/zinc/21/06/39/206210639.db2.gz PWIAUXKJDOIPLQ-YEXMUNATSA-N 0 0 386.545 1.542 40 10 GDCBRN CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N(C)C1=S ZINC000408905244 530040058 /nfs/dbraw/zinc/04/00/58/530040058.db2.gz VVIUWVAFKUQJLC-UHFFFAOYSA-N 0 0 390.421 1.030 40 10 GDCBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1N1CCOCC1 ZINC000009259768 204304758 /nfs/dbraw/zinc/30/47/58/204304758.db2.gz HZZYMTDIPBIGAP-GHRIWEEISA-N 0 0 398.463 1.347 40 10 GDCBRN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000010113415 570782772 /nfs/dbraw/zinc/78/27/72/570782772.db2.gz YQOAMKFPUGAHPW-UHFFFAOYSA-N 0 0 377.422 1.910 40 10 GDCBRN CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019500737 570927257 /nfs/dbraw/zinc/92/72/57/570927257.db2.gz WTWJZLMMNABOGN-GRXQJBFDSA-N 0 0 387.480 1.730 40 10 GDCBRN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000408737087 231108900 /nfs/dbraw/zinc/10/89/00/231108900.db2.gz IABFXIWYECIVRS-UHFFFAOYSA-N 0 0 388.426 1.369 40 10 GDCBRN Cc1ccccc1NC(=O)COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1 ZINC000409265597 231188634 /nfs/dbraw/zinc/18/86/34/231188634.db2.gz UAOQWWGGYUGAPT-UHFFFAOYSA-N 0 0 395.440 1.927 40 10 GDCBRN CCOC(=O)[C@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000008686537 204283675 /nfs/dbraw/zinc/28/36/75/204283675.db2.gz CMPFYCRKKNJMHH-GBIKHYSHSA-N 0 0 380.344 1.047 40 10 GDCBRN COC(=O)C=C1NN(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CC(OC)OC ZINC000017079900 533321143 /nfs/dbraw/zinc/32/11/43/533321143.db2.gz SJNLYDQRAMGDTJ-PDGQHHTCSA-N 0 0 391.424 1.443 40 10 GDCBRN CCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019500736 570926855 /nfs/dbraw/zinc/92/68/55/570926855.db2.gz WTWJZLMMNABOGN-DLRJPAPCSA-N 0 0 387.480 1.730 40 10 GDCBRN CCOC(=O)[C@]1(C(C)C)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000231642825 570966119 /nfs/dbraw/zinc/96/61/19/570966119.db2.gz IOKLIZPANGNUES-BZLDKRAPSA-N 0 0 387.480 1.586 40 10 GDCBRN COc1cc(OC)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1Br ZINC000015013129 530561558 /nfs/dbraw/zinc/56/15/58/530561558.db2.gz QKIYVOAAEVJNAM-XBXARRHUSA-N 0 0 385.239 1.723 40 10 GDCBRN CN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc(O)c(O)c2)C1=O ZINC000003965416 204022776 /nfs/dbraw/zinc/02/27/76/204022776.db2.gz HZSPPSAESSMSNY-FOIQADDNSA-N 0 0 377.400 1.894 40 10 in-vitro GDCBRN CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000004140109 204028837 /nfs/dbraw/zinc/02/88/37/204028837.db2.gz GHXQUYRXIPYNTE-LALPHHSUSA-N 0 0 391.415 1.702 40 10 GDCBRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCO)ccc(NCCCO)c21 ZINC000005386603 204129967 /nfs/dbraw/zinc/12/99/67/204129967.db2.gz ULZLBOZWNXBPRY-UHFFFAOYSA-N 0 0 386.404 1.462 40 10 GDCBRN O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000040167239 570563465 /nfs/dbraw/zinc/56/34/65/570563465.db2.gz DBZSWPMBRLQHJS-ZFWWWQNUSA-N 0 0 398.465 1.322 40 10 GDCBRN COCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=S ZINC000409130814 231167997 /nfs/dbraw/zinc/16/79/97/231167997.db2.gz WMBKGNUHJUQKQK-ZSOIEALJSA-N 0 0 375.475 1.974 40 10 GDCBRN C[C@@H]1[C@H](C)NO[C@@H]1NS(=O)(=O)c1ccc(NN=C2C=CC(=O)NC2=O)cc1 ZINC000006143522 204169212 /nfs/dbraw/zinc/16/92/12/204169212.db2.gz KRZMXNKHRGIJKW-HCFGZKFZSA-N 0 0 393.425 1.660 40 10 GDCBRN CN1C(=O)/C(=C/c2ccc(C(=O)N[C@H]3CSC[C@H]3O)cc2)SC1=S ZINC000054361081 206211238 /nfs/dbraw/zinc/21/12/38/206211238.db2.gz UINNGYRJSAAWSC-KZHSWYDLSA-N 0 0 380.516 1.724 40 10 GDCBRN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000103120577 206222134 /nfs/dbraw/zinc/22/21/34/206222134.db2.gz NUJPOYJDMNPENS-NXHHHXCLSA-N 0 0 399.432 1.260 40 10 GDCBRN COc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(C)=O)s3)CC2)cc1 ZINC000036182753 570560703 /nfs/dbraw/zinc/56/07/03/570560703.db2.gz OAWNJQFQUMPFGN-UHFFFAOYSA-N 0 0 397.482 1.016 40 10 GDCBRN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1 ZINC000001183273 570713340 /nfs/dbraw/zinc/71/33/40/570713340.db2.gz ONNWRSIPARCAMM-UHFFFAOYSA-N 0 0 395.371 1.462 40 10 GDCBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000010113407 204330268 /nfs/dbraw/zinc/33/02/68/204330268.db2.gz JINKOAUKCRIXQV-UHFFFAOYSA-N 0 0 377.422 1.910 40 10 GDCBRN CN(C)c1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000041077732 206195987 /nfs/dbraw/zinc/19/59/87/206195987.db2.gz IJHWWLHIPNUFLH-KRLNTZMLSA-N 0 0 377.451 1.374 40 10 GDCBRN COc1cc(Br)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000408913174 533485497 /nfs/dbraw/zinc/48/54/97/533485497.db2.gz TUEQIWAJWYZBEX-XBXARRHUSA-N 0 0 385.239 1.723 40 10 GDCBRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1O)[NH2+][C@@]2(CCSC)C(=O)[O-] ZINC000022027828 570778590 /nfs/dbraw/zinc/77/85/90/570778590.db2.gz GPLDLWKDASQXAC-UYAYXHRUSA-N 0 0 378.450 1.234 40 10 GDCBRN CCOc1ccc(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)cc1OC ZINC000015015253 570871675 /nfs/dbraw/zinc/87/16/75/570871675.db2.gz JGOXWMQXOBJFDF-LGMDPLHJSA-N 0 0 391.493 1.674 40 10 GDCBRN CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000004856696 204083031 /nfs/dbraw/zinc/08/30/31/204083031.db2.gz JPDPMMAIPIRKDV-NWZZKEMCSA-N 0 0 387.480 1.730 40 10 GDCBRN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1CSC[C@@H]1O ZINC000054361033 206210711 /nfs/dbraw/zinc/21/07/11/206210711.db2.gz NTKUPMGBOGVDOA-COLVEZFJSA-N 0 0 398.506 1.619 40 10 GDCBRN CN1C(=O)/C(=C/c2ccc(C(=O)N[C@H]3CSC[C@@H]3O)cc2)SC1=S ZINC000054361079 206210767 /nfs/dbraw/zinc/21/07/67/206210767.db2.gz UINNGYRJSAAWSC-BHGAENKKSA-N 0 0 380.516 1.724 40 10 GDCBRN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@H]1CSC[C@H]1O ZINC000054361036 206211137 /nfs/dbraw/zinc/21/11/37/206211137.db2.gz NTKUPMGBOGVDOA-WCCNQAHISA-N 0 0 398.506 1.619 40 10 GDCBRN COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000003850719 560190256 /nfs/dbraw/zinc/19/02/56/560190256.db2.gz WCKNDRCJQZCZLO-LBJGKRIESA-N 0 0 398.367 1.318 40 10 in-vitro GDCBRN CCN(CCC(=O)N1Cc2cn(C)nc2[C@@H](C(N)=O)C1)c1ccc(OC)cc1 ZINC000019701200 571031486 /nfs/dbraw/zinc/03/14/86/571031486.db2.gz AZBUFNPQDGVMMU-KRWDZBQOSA-N 0 0 385.468 1.256 40 10 GDCBRN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000028296954 530592438 /nfs/dbraw/zinc/59/24/38/530592438.db2.gz HIGMEGQWSPWPDH-GBKBBYRWSA-N 0 0 398.487 1.296 40 10 GDCBRN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000028296952 203786637 /nfs/dbraw/zinc/78/66/37/203786637.db2.gz HIGMEGQWSPWPDH-RUJTVUFUSA-N 0 0 398.487 1.296 40 10 GDCBRN CNS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000008028236 204258739 /nfs/dbraw/zinc/25/87/39/204258739.db2.gz NVQSCZYKCPVZLU-UHFFFAOYSA-N 0 0 389.477 1.566 40 10 GDCBRN COC(=O)/C(=C\c1ccc(N(CCO)CCO)cc1)NC(=O)c1ccccc1 ZINC000008615467 204282141 /nfs/dbraw/zinc/28/21/41/204282141.db2.gz UYYIREYEAGGNIO-XDJHFCHBSA-N 0 0 384.432 1.422 40 10 GDCBRN O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000013571669 570850875 /nfs/dbraw/zinc/85/08/75/570850875.db2.gz DIZRQBLJHWWHFM-JONQDZQNSA-N 0 0 386.791 1.949 40 10 GDCBRN COCCCNC(C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1CC(=O)OC ZINC000017079602 570918199 /nfs/dbraw/zinc/91/81/99/570918199.db2.gz SGUOSVLBTQADCL-ATVHPVEESA-N 0 0 390.396 1.761 40 10 GDCBRN COC(=O)CN1C(=O)N/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O ZINC000006027083 530540673 /nfs/dbraw/zinc/54/06/73/530540673.db2.gz XRTYAPVDGBPQDR-YRNVUSSQSA-N 0 0 382.214 1.581 40 10 GDCBRN COc1cc(I)cc(C=C2C(=O)NC(=S)NC2=O)c1 ZINC000408870539 532951457 /nfs/dbraw/zinc/95/14/57/532951457.db2.gz WKGOKMALBBPABL-UHFFFAOYSA-N 0 0 388.186 1.214 40 10 GDCBRN CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000408526767 528292264 /nfs/dbraw/zinc/29/22/64/528292264.db2.gz CJDYELJFOFEWRS-UHFFFAOYSA-N 0 0 386.412 1.461 40 10 GDCBRN O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21 ZINC000040167237 570563439 /nfs/dbraw/zinc/56/34/39/570563439.db2.gz DBZSWPMBRLQHJS-DZGCQCFKSA-N 0 0 398.465 1.322 40 10 GDCBRN COc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4O)[NH2+][C@H](C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000005267411 204123199 /nfs/dbraw/zinc/12/31/99/204123199.db2.gz RKASGSICDORJRU-NCOADZHNSA-N 0 0 382.372 1.304 40 10 GDCBRN COc1ccc(N(C)CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1 ZINC000072372104 205336623 /nfs/dbraw/zinc/33/66/23/205336623.db2.gz GEJILWPKCJLTKC-UHFFFAOYSA-N 0 0 398.511 1.622 40 10 GDCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(N(C)C)cc3)C2=N)S1 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1.520 40 10 GDCBRN CCOC(=O)[C@]1(CC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019500739 570927296 /nfs/dbraw/zinc/92/72/96/570927296.db2.gz WTWJZLMMNABOGN-BIZBXSGISA-N 0 0 387.480 1.730 40 10 GDCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000408913016 231130950 /nfs/dbraw/zinc/13/09/50/231130950.db2.gz JOXJHXQKNPMRFG-OQLLNIDSSA-N 0 0 382.445 1.450 40 10 GDCBRN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=O)NC3=O)c2)cc1 ZINC000409227056 231182953 /nfs/dbraw/zinc/18/29/53/231182953.db2.gz XGIBFBYJMGTIGD-UHFFFAOYSA-N 0 0 379.372 1.762 40 10 GDCBRN Cc1cccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)c1 ZINC000409257592 231188648 /nfs/dbraw/zinc/18/86/48/231188648.db2.gz QXYCQDPURBHEIF-UHFFFAOYSA-N 0 0 395.440 1.927 40 10 GDCBRN CCNc1nc2nnc(SCC(=O)Nc3nccs3)n2c(NCC)n1 ZINC000016689846 530565474 /nfs/dbraw/zinc/56/54/74/530565474.db2.gz GSVXEWHXKRJRPD-UHFFFAOYSA-N 0 0 379.475 1.570 40 10 GDCBRN Cc1nn(C)cc1S(=O)(=O)N1CCCN(c2ccc3c(c2)OCCO3)CC1 ZINC000012143995 204375734 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