smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@@H](O)[C@@H]1OC(C)=O ZINC000001711730 210368090 /nfs/dbraw/zinc/36/80/90/210368090.db2.gz WCSSTZYHYXNWKG-NWJSVONSSA-N 1 1 350.331 -0.233 40 0 FBABMO C[N@H+](Cc1ccc(Cl)cc1Cl)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004416423 207019654 /nfs/dbraw/zinc/01/96/54/207019654.db2.gz HYPPCWHFHWNNLK-RFQIPJPRSA-N 1 1 354.230 -0.139 40 0 FBABMO C[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004416423 207019650 /nfs/dbraw/zinc/01/96/50/207019650.db2.gz HYPPCWHFHWNNLK-RFQIPJPRSA-N 1 1 354.230 -0.139 40 0 FBABMO C[N@H+](Cc1ccc(Cl)cc1Cl)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004416424 204137963 /nfs/dbraw/zinc/13/79/63/204137963.db2.gz HYPPCWHFHWNNLK-YIYPIFLZSA-N 1 1 354.230 -0.139 40 0 FBABMO C[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004416424 204137957 /nfs/dbraw/zinc/13/79/57/204137957.db2.gz HYPPCWHFHWNNLK-YIYPIFLZSA-N 1 1 354.230 -0.139 40 0 FBABMO CC(=O)OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@@H](O)[C@H]1OC(C)=O ZINC000004830491 483412855 /nfs/dbraw/zinc/41/28/55/483412855.db2.gz WCSSTZYHYXNWKG-OXJKWZBOSA-N 1 1 350.331 -0.233 40 0 FBABMO CC(=O)OC[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@@H](O)[C@H]1OC(C)=O ZINC000004830492 204166957 /nfs/dbraw/zinc/16/69/57/204166957.db2.gz WCSSTZYHYXNWKG-JUFZMCDQSA-N 1 1 350.331 -0.233 40 0 FBABMO CC(=O)OC[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@@H](O)[C@@H]1OC(C)=O ZINC000004830493 204166512 /nfs/dbraw/zinc/16/65/12/204166512.db2.gz WCSSTZYHYXNWKG-UUIJZJDISA-N 1 1 350.331 -0.233 40 0 FBABMO Cc1nnc(-c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3nc[nH+]c(N)c23)nc1C ZINC000005105279 483413672 /nfs/dbraw/zinc/41/36/72/483413672.db2.gz RXYSEUAROHHIAB-YVYGNJPRSA-N 1 1 373.373 -0.906 40 0 FBABMO Cc1nnc(-c2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3nc[nH+]c(N)c23)nc1C ZINC000005105280 483413552 /nfs/dbraw/zinc/41/35/52/483413552.db2.gz RXYSEUAROHHIAB-OBOQGBEESA-N 1 1 373.373 -0.906 40 0 FBABMO Cc1nnc(-c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3nc[nH+]c(N)c23)nc1C ZINC000005105281 483413656 /nfs/dbraw/zinc/41/36/56/483413656.db2.gz RXYSEUAROHHIAB-QMABLASFSA-N 1 1 373.373 -0.906 40 0 FBABMO Cc1nnc(-c2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3nc[nH+]c(N)c23)nc1C ZINC000005105282 207080087 /nfs/dbraw/zinc/08/00/87/207080087.db2.gz RXYSEUAROHHIAB-HMECCHRJSA-N 1 1 373.373 -0.906 40 0 FBABMO Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=N[C@@H]2c1cccnc1 ZINC000009265111 484384375 /nfs/dbraw/zinc/38/43/75/484384375.db2.gz ZBNTZGBDWANWEZ-INIZCTEOSA-N 1 1 369.429 -0.115 40 0 FBABMO Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=N[C@H]2c1cccnc1 ZINC000009265113 484383684 /nfs/dbraw/zinc/38/36/84/484383684.db2.gz ZBNTZGBDWANWEZ-MRXNPFEDSA-N 1 1 369.429 -0.115 40 0 FBABMO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([N@@H+](C)CCc2ccccn2)[C@H]1O ZINC000012489950 206292828 /nfs/dbraw/zinc/29/28/28/206292828.db2.gz NCOFKUBATFRSMT-DGXTUMSLSA-N 1 1 350.419 -0.272 40 0 biogenic,in-vitro FBABMO CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([N@H+](C)CCc2ccccn2)[C@H]1O ZINC000012489950 206292823 /nfs/dbraw/zinc/29/28/23/206292823.db2.gz NCOFKUBATFRSMT-DGXTUMSLSA-N 1 1 350.419 -0.272 40 0 biogenic,in-vitro FBABMO CC(=O)N1CC[NH2+]C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000012605012 483828891 /nfs/dbraw/zinc/82/88/91/483828891.db2.gz QGRJCCBGHKKNOZ-HZPDHXFCSA-N 1 1 357.414 -0.499 40 0 biogenic,in-vitro FBABMO COC(=O)c1nnn(-c2nonc2N)c1C[NH2+]C[C@@H](O)c1ccccc1 ZINC000015188572 211123736 /nfs/dbraw/zinc/12/37/36/211123736.db2.gz LKAGXTQVYCMAFQ-LLVKDONJSA-N 1 1 359.346 -0.158 40 0 FBABMO COC(=O)c1nnn(-c2nonc2N)c1C[NH2+]C[C@H](O)c1ccccc1 ZINC000015188574 204606182 /nfs/dbraw/zinc/60/61/82/204606182.db2.gz LKAGXTQVYCMAFQ-NSHDSACASA-N 1 1 359.346 -0.158 40 0 FBABMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC3CC3)[N@@H+]2C1 ZINC000015708328 220161422 /nfs/dbraw/zinc/16/14/22/220161422.db2.gz QFSKNRKLJMPVKW-MJBXVCDLSA-N 1 1 351.451 -0.306 40 0 biogenic,in-vitro FBABMO CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NC3CC3)[N@H+]2C1 ZINC000015708328 220161419 /nfs/dbraw/zinc/16/14/19/220161419.db2.gz QFSKNRKLJMPVKW-MJBXVCDLSA-N 1 1 351.451 -0.306 40 0 biogenic,in-vitro FBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@H+]21)NC1CC1 ZINC000015708334 220162029 /nfs/dbraw/zinc/16/20/29/220162029.db2.gz MRPAALREFBKVCY-MJBXVCDLSA-N 1 1 365.503 -0.387 40 0 biogenic,in-vitro FBABMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)C[N@@H+]21)NC1CC1 ZINC000015708334 220162027 /nfs/dbraw/zinc/16/20/27/220162027.db2.gz MRPAALREFBKVCY-MJBXVCDLSA-N 1 1 365.503 -0.387 40 0 biogenic,in-vitro FBABMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000016022080 211154091 /nfs/dbraw/zinc/15/40/91/211154091.db2.gz ZKORIKIQARBDPT-SUAFXVPYSA-N 1 1 359.382 -0.566 40 0 FBABMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000016022196 484540503 /nfs/dbraw/zinc/54/05/03/484540503.db2.gz APGQXYKDXFQABD-OPFNMXCZSA-N 1 1 373.409 -0.176 40 0 FBABMO O=C(NCCO)c1ccc(C(F)(F)F)nc1N1CC[NH+](CCO)CC1 ZINC000019341678 483485717 /nfs/dbraw/zinc/48/57/17/483485717.db2.gz SFCSXZHBQVLJTB-UHFFFAOYSA-N 1 1 362.352 -0.063 40 0 FBABMO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@H]1c1cc(C[NH+](C)C)n(C)n1 ZINC000019710068 211246216 /nfs/dbraw/zinc/24/62/16/211246216.db2.gz CIUHMZAHMUMPNY-AWEZNQCLSA-N 1 1 372.495 -0.459 40 0 FBABMO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@@H]1c1cc(C[NH+](C)C)n(C)n1 ZINC000019710069 211248009 /nfs/dbraw/zinc/24/80/09/211248009.db2.gz CIUHMZAHMUMPNY-CQSZACIVSA-N 1 1 372.495 -0.459 40 0 FBABMO O[C@@H](COCCOCCOCCN1CCOCC1)C[NH+]1CCOCC1 ZINC000020247358 527658371 /nfs/dbraw/zinc/65/83/71/527658371.db2.gz TYJUVYCLYMSJKG-QGZVFWFLSA-N 1 1 362.467 -0.939 40 0 FBABMO O[C@H](COCCOCCOCCN1CCOCC1)C[NH+]1CCOCC1 ZINC000020247362 526283360 /nfs/dbraw/zinc/28/33/60/526283360.db2.gz TYJUVYCLYMSJKG-KRWDZBQOSA-N 1 1 362.467 -0.939 40 0 FBABMO NS(=O)(=O)c1ccc(NC(=O)CC[NH+]2CCN(CCO)CC2)cc1 ZINC000020437179 484852264 /nfs/dbraw/zinc/85/22/64/484852264.db2.gz MXNZWTISLYXHSH-UHFFFAOYSA-N 1 1 356.448 -0.728 40 0 FBABMO CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccn3)[C@@H]2O)CC1 ZINC000020463665 220327777 /nfs/dbraw/zinc/32/77/77/220327777.db2.gz YNHWOXUTHLKJHB-HSFUPAIVSA-N 1 1 362.430 -0.812 40 0 biogenic,in-vitro FBABMO CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccco3)[C@@H]2O)CC1 ZINC000020463684 220327922 /nfs/dbraw/zinc/32/79/22/220327922.db2.gz BCBQOXIPZHAELO-OVYGPGRDSA-N 1 1 351.403 -0.614 40 0 biogenic,in-vitro FBABMO NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@@H]2O)CC1 ZINC000020463877 220327692 /nfs/dbraw/zinc/32/76/92/220327692.db2.gz QACSOZYSYXHILB-ZQOJQMTGSA-N 1 1 361.442 -0.173 40 0 biogenic,in-vitro FBABMO Cn1cccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463893 220327855 /nfs/dbraw/zinc/32/78/55/220327855.db2.gz AVRLWTCZBLLVTI-MAPUTHEBSA-N 1 1 364.446 -0.835 40 0 biogenic,in-vitro FBABMO NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccn3)[C@@H]2O)CC1 ZINC000020463899 220327586 /nfs/dbraw/zinc/32/75/86/220327586.db2.gz QNUACPBHFICQCN-MAPUTHEBSA-N 1 1 362.430 -0.778 40 0 biogenic,in-vitro FBABMO NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3)[C@@H]2O)CC1 ZINC000020463902 220328069 /nfs/dbraw/zinc/32/80/69/220328069.db2.gz UNUHPSYBAODBCW-MAPUTHEBSA-N 1 1 362.430 -0.778 40 0 biogenic,in-vitro FBABMO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1)c1cccs1 ZINC000020465019 527227975 /nfs/dbraw/zinc/22/79/75/527227975.db2.gz UGAXFJLTXOMNFW-UVLXDEKHSA-N 1 1 362.473 -0.389 40 0 biogenic,in-vitro FBABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)c3cccs3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465116 484852941 /nfs/dbraw/zinc/85/29/41/484852941.db2.gz FSTYLTSCIWFNHI-PAPYEOQZSA-N 1 1 355.460 -0.786 40 0 biogenic,in-vitro FBABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)c3cccc(F)c3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465122 484853062 /nfs/dbraw/zinc/85/30/62/484853062.db2.gz BBBQSECCYOGDEU-LTIDMASMSA-N 1 1 367.421 -0.708 40 0 biogenic,in-vitro FBABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)Nc3ccsc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465158 484853031 /nfs/dbraw/zinc/85/30/31/484853031.db2.gz JHJYJHBBGUSLRN-CBBWQLFWSA-N 1 1 370.475 -0.394 40 0 biogenic,in-vitro FBABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)Nc3ccccc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465161 484852776 /nfs/dbraw/zinc/85/27/76/484852776.db2.gz GNPFKVFEXGVOFD-LTIDMASMSA-N 1 1 364.446 -0.455 40 0 biogenic,in-vitro FBABMO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000020465204 484852620 /nfs/dbraw/zinc/85/26/20/484852620.db2.gz DIMSGULGQUFBHU-MXSMSXNCSA-N 1 1 350.415 -0.704 40 0 biogenic,in-vitro FBABMO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000020465204 484852613 /nfs/dbraw/zinc/85/26/13/484852613.db2.gz DIMSGULGQUFBHU-MXSMSXNCSA-N 1 1 350.415 -0.704 40 0 biogenic,in-vitro FBABMO COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNC(=O)C2CCCC2)O[C@@H](CO)[C@H]1O ZINC000020465265 522834789 /nfs/dbraw/zinc/83/47/89/522834789.db2.gz BVXAQPSPWLQLBW-UHDSXZAQSA-N 1 1 356.463 -0.107 40 0 biogenic,in-vitro FBABMO COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNC(=O)c2ccco2)O[C@@H](CO)[C@H]1O ZINC000020465271 522835490 /nfs/dbraw/zinc/83/54/90/522835490.db2.gz VURQZUQLBPKHJY-NZBFACKJSA-N 1 1 354.403 -0.391 40 0 biogenic,in-vitro FBABMO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1)c1ccccc1 ZINC000020465704 220327830 /nfs/dbraw/zinc/32/78/30/220327830.db2.gz ZGZDZSZCFUZRDT-LTIDMASMSA-N 1 1 370.471 -0.060 40 0 biogenic,in-vitro FBABMO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+](C)CCc1ccccc1 ZINC000020465743 522765403 /nfs/dbraw/zinc/76/54/03/522765403.db2.gz RZFJZRHXEPHTEP-MXSMSXNCSA-N 1 1 352.431 -0.587 40 0 biogenic,in-vitro FBABMO CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+](C)CCc1ccccn1 ZINC000020465884 484852956 /nfs/dbraw/zinc/85/29/56/484852956.db2.gz YCPJYODJDLVHGI-LTIDMASMSA-N 1 1 366.462 -0.247 40 0 biogenic,in-vitro FBABMO COCC(=O)N1CC[NH2+]C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O ZINC000020504963 206337889 /nfs/dbraw/zinc/33/78/89/206337889.db2.gz PXIWKWDSJYPRCG-UONOGXRCSA-N 1 1 354.451 -0.626 40 0 biogenic,in-vitro FBABMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](C)O)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000020548768 211286574 /nfs/dbraw/zinc/28/65/74/211286574.db2.gz ZKORIKIQARBDPT-HDFSSZIISA-N 1 1 359.382 -0.566 40 0 FBABMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@H](C)O)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000020565804 484854049 /nfs/dbraw/zinc/85/40/49/484854049.db2.gz APGQXYKDXFQABD-AGRWCFHSSA-N 1 1 373.409 -0.176 40 0 FBABMO CCN1CC[NH+](CCn2c(C)cn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 ZINC000022820919 483496265 /nfs/dbraw/zinc/49/62/65/483496265.db2.gz JZEMBJOXVSJGFT-UHFFFAOYSA-N 1 1 373.461 -0.368 40 0 FBABMO C[NH+]1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccccc3)[C@@H]2O)CC1 ZINC000022922179 483448032 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