smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc3n(c2c(=O)n(C)c1=O)C=C(c1ccccc1)[NH2+]N3CCO ZINC000000677581 210261867 /nfs/dbraw/zinc/26/18/67/210261867.db2.gz YPGNHBUNNPPHSV-UHFFFAOYSA-N 1 0 354.370 -0.294 40 0 FBABRO C/C(Cl)=C/Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000801663 209377882 /nfs/dbraw/zinc/37/78/82/209377882.db2.gz GECCRDVRFNMRAJ-WMZJFQQLSA-N 1 0 352.826 -0.014 40 0 FBABRO Cc1cc([C@H](O)C[NH2+]CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O ZINC000001566350 204012366 /nfs/dbraw/zinc/01/23/66/204012366.db2.gz VVFVZUHIHJVCFE-CQSZACIVSA-N 1 0 373.413 -0.229 40 0 FBABRO Cc1cc(=O)[nH]c(=O)n1CCC[NH+](C)CCCn1c(C)cc(=O)[nH]c1=O ZINC000001609107 204014045 /nfs/dbraw/zinc/01/40/45/204014045.db2.gz RPNFEZXLSOGGFW-UHFFFAOYSA-N 1 0 363.418 -0.584 40 0 FBABRO O=[N+]1C(CN2CCOCC2)=C(CN2CCOCC2)N(O)[C@@H]2CCCC[C@@H]21 ZINC000003140138 483404032 /nfs/dbraw/zinc/40/40/32/483404032.db2.gz BKTMBSUOVFVURF-IYBDPMFKSA-N 1 0 366.462 -0.122 40 0 FBABRO COCCNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 ZINC000003838647 483408776 /nfs/dbraw/zinc/40/87/76/483408776.db2.gz ARTRYHKUYFBLMW-BMFZPTHFSA-N 1 0 350.467 -0.187 40 0 biogenic,in-vitro FBABRO Cn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004318041 484149172 /nfs/dbraw/zinc/14/91/72/484149172.db2.gz RMRQPGKMSUGFII-UHFFFAOYSA-N 1 0 354.414 -0.108 40 0 FBABRO O=[N+]1C(CN2CCOCC2)=C(CN2CCOCC2)N(O)[C@@H]2CCCC[C@H]21 ZINC000005290145 483415311 /nfs/dbraw/zinc/41/53/11/483415311.db2.gz BKTMBSUOVFVURF-HZPDHXFCSA-N 1 0 366.462 -0.122 40 0 FBABRO O=C([C@H]1CCC[NH2+]1)N1CCOCCOCCOCCOCCOCC1 ZINC000005290371 483689475 /nfs/dbraw/zinc/68/94/75/483689475.db2.gz MIMLHIBAXNPZPS-MRXNPFEDSA-N 1 0 360.451 -0.336 40 0 FBABRO O=C([C@@H]1CCC[NH2+]1)N1CCOCCOCCOCCOCCOCC1 ZINC000005290420 483689340 /nfs/dbraw/zinc/68/93/40/483689340.db2.gz MIMLHIBAXNPZPS-INIZCTEOSA-N 1 0 360.451 -0.336 40 0 FBABRO CCCCS(=O)(=O)N(CC(=O)OCC[NH+](C)C)S(=O)(=O)CC ZINC000005420769 483415085 /nfs/dbraw/zinc/41/50/85/483415085.db2.gz SICGIOAKKGUFMK-UHFFFAOYSA-N 1 0 358.482 -0.127 40 0 FBABRO CC[NH+](CC)CCOC(=O)CN(S(=O)(=O)CC)S(=O)(=O)CC ZINC000005469566 483415677 /nfs/dbraw/zinc/41/56/77/483415677.db2.gz WNIJDOJYAPMFMM-UHFFFAOYSA-N 1 0 358.482 -0.127 40 0 FBABRO OC[C@@H]1O[C@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000005706535 483415987 /nfs/dbraw/zinc/41/59/87/483415987.db2.gz KNRBSZOKBIIZBR-HZMVEIRTSA-N 1 0 355.374 -0.302 40 0 FBABRO OC[C@@H]1O[C@@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000005706536 207113660 /nfs/dbraw/zinc/11/36/60/207113660.db2.gz KNRBSZOKBIIZBR-YLFCFFPRSA-N 1 0 355.374 -0.302 40 0 FBABRO OC[C@@H]1O[C@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@@H](O)[C@@H]1O ZINC000005706537 483415911 /nfs/dbraw/zinc/41/59/11/483415911.db2.gz KNRBSZOKBIIZBR-YVSFHVDLSA-N 1 0 355.374 -0.302 40 0 FBABRO OC[C@@H]1O[C@@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@@H](O)[C@@H]1O ZINC000005706538 210635940 /nfs/dbraw/zinc/63/59/40/210635940.db2.gz KNRBSZOKBIIZBR-VVLHAWIVSA-N 1 0 355.374 -0.302 40 0 FBABRO Cc1cc([C@@H](O)C[NH2+]CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1O ZINC000005892194 204230317 /nfs/dbraw/zinc/23/03/17/204230317.db2.gz VVFVZUHIHJVCFE-AWEZNQCLSA-N 1 0 373.413 -0.229 40 0 FBABRO Cn1c2[nH]c(SCC(=O)NCCC[NH+](C)C)nc2c(=O)n(C)c1=O ZINC000006382777 483417802 /nfs/dbraw/zinc/41/78/02/483417802.db2.gz KNPOWXXJJLDSSK-UHFFFAOYSA-N 1 0 354.436 -0.880 40 0 FBABRO COCCNC(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1 ZINC000008635291 485059870 /nfs/dbraw/zinc/05/98/70/485059870.db2.gz DZJASJUBSTYUAY-MJBXVCDLSA-N 1 0 351.451 -0.022 40 0 biogenic,in-vitro FBABRO COCCNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1 ZINC000008635292 483428224 /nfs/dbraw/zinc/42/82/24/483428224.db2.gz DZJASJUBSTYUAY-MCIONIFRSA-N 1 0 351.451 -0.022 40 0 biogenic,in-vitro FBABRO CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3)[C@@H]2O)CC1 ZINC000012483080 209567387 /nfs/dbraw/zinc/56/73/87/209567387.db2.gz KDYSUAGREJJHDA-IEWDOMPSSA-N 1 0 361.442 -0.207 40 0 biogenic,in-vitro FBABRO COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O ZINC000012483803 483670060 /nfs/dbraw/zinc/67/00/60/483670060.db2.gz WVJAZBWNFJQSAO-DGXTUMSLSA-N 1 0 367.402 -0.094 40 0 biogenic,in-vitro FBABRO COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(OC)c2)[C@@H]1O ZINC000012483852 483670084 /nfs/dbraw/zinc/67/00/84/483670084.db2.gz OIEYMKBOTBEREC-DGXTUMSLSA-N 1 0 367.402 -0.094 40 0 biogenic,in-vitro FBABRO CC(=O)N1CCNC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000012605012 483828889 /nfs/dbraw/zinc/82/88/89/483828889.db2.gz QGRJCCBGHKKNOZ-HZPDHXFCSA-N 1 0 357.414 -0.499 40 0 biogenic,in-vitro FBABRO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](C)O ZINC000013990320 206308434 /nfs/dbraw/zinc/30/84/34/206308434.db2.gz HHHLGCYENHXINJ-LLVKDONJSA-N 1 0 352.439 -0.432 40 0 FBABRO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](C)O ZINC000013990322 206308081 /nfs/dbraw/zinc/30/80/81/206308081.db2.gz HHHLGCYENHXINJ-NSHDSACASA-N 1 0 352.439 -0.432 40 0 FBABRO O=[N+]1C(CN2CCOCC2)=C(CN2CCOCC2)N(O)[C@H]2CCCC[C@@H]21 ZINC000016137946 483478815 /nfs/dbraw/zinc/47/88/15/483478815.db2.gz BKTMBSUOVFVURF-HOTGVXAUSA-N 1 0 366.462 -0.122 40 0 FBABRO CC(=O)NC1=N[C@]2([NH+]=C(N3CCOCC3)N1)c1ccccc1N(C)C2=O ZINC000019330828 483519253 /nfs/dbraw/zinc/51/92/53/483519253.db2.gz JSVNFDYCFWPPFC-KRWDZBQOSA-N 1 0 356.386 -0.401 40 0 FBABRO CC(=O)NC1=N[C@@]2([NH+]=C(N3CCOCC3)N1)c1ccccc1N(C)C2=O ZINC000019330832 220251408 /nfs/dbraw/zinc/25/14/08/220251408.db2.gz JSVNFDYCFWPPFC-QGZVFWFLSA-N 1 0 356.386 -0.401 40 0 FBABRO CN1C[C@@H](C(=O)N2CCc3nnc(C4CC[NH+](C)CC4)n3CC2)CC1=O ZINC000019708975 483488644 /nfs/dbraw/zinc/48/86/44/483488644.db2.gz GZXVRRNJKIZYEY-AWEZNQCLSA-N 1 0 360.462 -0.050 40 0 FBABRO CN1C[C@H](C(=O)N2CCc3nnc(C4CC[NH+](C)CC4)n3CC2)CC1=O ZINC000019708976 211246904 /nfs/dbraw/zinc/24/69/04/211246904.db2.gz GZXVRRNJKIZYEY-CQSZACIVSA-N 1 0 360.462 -0.050 40 0 FBABRO Cn1cc(S(=O)(=O)N2CCCCC[C@@H]3[NH2+]CC[C@@]32C)c(=O)n(C)c1=O ZINC000019713360 484405351 /nfs/dbraw/zinc/40/53/51/484405351.db2.gz MLFRCEXJQXQOEU-BBRMVZONSA-N 1 0 370.475 -0.231 40 0 FBABRO CNc1cc(C[NH2+]C)nc([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1 ZINC000019759938 484842385 /nfs/dbraw/zinc/84/23/85/484842385.db2.gz JHGAXMXRHYIBEZ-ZDUSSCGKSA-N 1 0 370.479 -0.048 40 0 FBABRO CNc1cc(C[NH2+]C)nc([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1 ZINC000019759941 483828616 /nfs/dbraw/zinc/82/86/16/483828616.db2.gz JHGAXMXRHYIBEZ-CYBMUJFWSA-N 1 0 370.479 -0.048 40 0 FBABRO CNc1cc(CN(C)S(=O)(=O)N2CCOCC2)nc([C@@H]2CCC[NH2+]2)n1 ZINC000019760708 483829208 /nfs/dbraw/zinc/82/92/08/483829208.db2.gz TVCIPOMAFNUEDU-ZDUSSCGKSA-N 1 0 370.479 -0.048 40 0 FBABRO CNc1cc(CN(C)S(=O)(=O)N2CCOCC2)nc([C@H]2CCC[NH2+]2)n1 ZINC000019760711 483829090 /nfs/dbraw/zinc/82/90/90/483829090.db2.gz TVCIPOMAFNUEDU-CYBMUJFWSA-N 1 0 370.479 -0.048 40 0 FBABRO NS(=O)(=O)c1ccc(NC(=O)CCN2CC[NH+](CCO)CC2)cc1 ZINC000020437179 484852254 /nfs/dbraw/zinc/85/22/54/484852254.db2.gz MXNZWTISLYXHSH-UHFFFAOYSA-N 1 0 356.448 -0.728 40 0 FBABRO NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3)[C@@H]2O)CC1 ZINC000020463877 220327688 /nfs/dbraw/zinc/32/76/88/220327688.db2.gz QACSOZYSYXHILB-ZQOJQMTGSA-N 1 0 361.442 -0.173 40 0 biogenic,in-vitro FBABRO Cn1cccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463893 220327851 /nfs/dbraw/zinc/32/78/51/220327851.db2.gz AVRLWTCZBLLVTI-MAPUTHEBSA-N 1 0 364.446 -0.835 40 0 biogenic,in-vitro FBABRO NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccccn3)[C@@H]2O)CC1 ZINC000020463899 220327581 /nfs/dbraw/zinc/32/75/81/220327581.db2.gz QNUACPBHFICQCN-MAPUTHEBSA-N 1 0 362.430 -0.778 40 0 biogenic,in-vitro FBABRO NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccncc3)[C@@H]2O)CC1 ZINC000020463902 220328064 /nfs/dbraw/zinc/32/80/64/220328064.db2.gz UNUHPSYBAODBCW-MAPUTHEBSA-N 1 0 362.430 -0.778 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)NC2CCCCC2)[C@@H]1O ZINC000020463966 220327393 /nfs/dbraw/zinc/32/73/93/220327393.db2.gz CRSGAADOUSXALX-OVYGPGRDSA-N 1 0 370.494 -0.035 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)c2cccs2)O[C@@H](CO)[C@H]1O ZINC000020464929 521747928 /nfs/dbraw/zinc/74/79/28/521747928.db2.gz MFQXJTPIHYIROJ-PAPYEOQZSA-N 1 0 357.476 -0.540 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)c2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020464932 521748119 /nfs/dbraw/zinc/74/81/19/521748119.db2.gz ZWVQBEVWXOHKKF-LTIDMASMSA-N 1 0 351.447 -0.601 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)c2cccc(F)c2)O[C@@H](CO)[C@H]1O ZINC000020464935 521748144 /nfs/dbraw/zinc/74/81/44/521748144.db2.gz PNNGBOHBGNIZKV-LTIDMASMSA-N 1 0 369.437 -0.462 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)Nc2ccsc2)O[C@@H](CO)[C@H]1O ZINC000020464964 521748442 /nfs/dbraw/zinc/74/84/42/521748442.db2.gz VIXQRSQVDGMCKG-CBBWQLFWSA-N 1 0 372.491 -0.148 40 0 biogenic,in-vitro FBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)Nc2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020464967 521748136 /nfs/dbraw/zinc/74/81/36/521748136.db2.gz WFXHGBQRRNYOID-LTIDMASMSA-N 1 0 366.462 -0.209 40 0 biogenic,in-vitro FBABRO O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1)c1ccc(F)cc1 ZINC000020465024 220327605 /nfs/dbraw/zinc/32/76/05/220327605.db2.gz IEHBKUPKKSAEOS-FXUDXRNXSA-N 1 0 374.434 -0.311 40 0 biogenic,in-vitro FBABRO Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCCC2)cc1 ZINC000020465027 220327655 /nfs/dbraw/zinc/32/76/55/220327655.db2.gz KRNUNZURLKVCGU-LTIDMASMSA-N 1 0 370.471 -0.142 40 0 biogenic,in-vitro FBABRO CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1 ZINC000020465099 132896780 /nfs/dbraw/zinc/89/67/80/132896780.db2.gz JCXIUJDYKLVFDY-FXUDXRNXSA-N 1 0 351.451 -0.914 40 0 biogenic,in-vitro FBABRO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNC(=O)C2CCCC2)O[C@@H](CO)[C@H]1O ZINC000020465265 522834780 /nfs/dbraw/zinc/83/47/80/522834780.db2.gz BVXAQPSPWLQLBW-UHDSXZAQSA-N 1 0 356.463 -0.107 40 0 biogenic,in-vitro FBABRO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNC(=O)c2ccco2)O[C@@H](CO)[C@H]1O ZINC000020465271 522835487 /nfs/dbraw/zinc/83/54/87/522835487.db2.gz VURQZUQLBPKHJY-NZBFACKJSA-N 1 0 354.403 -0.391 40 0 biogenic,in-vitro FBABRO C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1 ZINC000020465420 484851890 /nfs/dbraw/zinc/85/18/90/484851890.db2.gz NJWGYLCPYDTWLR-VSZNYVQBSA-N 1 0 353.438 -0.002 40 0 biogenic,in-vitro FBABRO COc1ccccc1N1CCN([C@H]2[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465589 484853018 /nfs/dbraw/zinc/85/30/18/484853018.db2.gz GWTXIXNBITUSEU-YDZRNGNQSA-N 1 0 365.474 -0.132 40 0 biogenic,in-vitro FBABRO CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1 ZINC000020465663 132896761 /nfs/dbraw/zinc/89/67/61/132896761.db2.gz FISAMHOJLFUIRB-MXSMSXNCSA-N 1 0 350.463 -0.309 40 0 biogenic,in-vitro FBABRO CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@H+](C)CCc1ccccn1 ZINC000020465884 484852950 /nfs/dbraw/zinc/85/29/50/484852950.db2.gz YCPJYODJDLVHGI-LTIDMASMSA-N 1 0 366.462 -0.247 40 0 biogenic,in-vitro FBABRO CN(CCc1ccccn1)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465915 522965127 /nfs/dbraw/zinc/96/51/27/522965127.db2.gz FOJJSBBXTXCBLG-YDZRNGNQSA-N 1 0 365.474 -0.186 40 0 biogenic,in-vitro FBABRO CC[NH+]1CCN(CCn2c(C)cn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 ZINC000022820919 483496258 /nfs/dbraw/zinc/49/62/58/483496258.db2.gz JZEMBJOXVSJGFT-UHFFFAOYSA-N 1 0 373.461 -0.368 40 0 FBABRO COc1ccc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C)CC3)[C@H]2O)cc1 ZINC000022922134 206395616 /nfs/dbraw/zinc/39/56/16/206395616.db2.gz SQMPEAHANXXWJL-IEWDOMPSSA-N 1 0 363.458 -0.115 40 0 biogenic,in-vitro FBABRO CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CC[NH+](C)C)CN2)cc1 ZINC000030874783 208009195 /nfs/dbraw/zinc/00/91/95/208009195.db2.gz KXGORHZSJFPDMG-UHFFFAOYSA-N 1 0 368.463 -0.339 40 0 FBABRO COCCNC(=O)[C@H]1O[C@H](CC[NH+](CCOC)CCOC)CC[C@@H]1O ZINC000030878926 484986056 /nfs/dbraw/zinc/98/60/56/484986056.db2.gz FEEOYLNMDSFMHB-JYJNAYRXSA-N 1 0 362.467 -0.358 40 0 biogenic,in-vitro FBABRO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+]CCN(C)C)CC2)cc1 ZINC000035314107 204238459 /nfs/dbraw/zinc/23/84/59/204238459.db2.gz GJNOGQGLTSLAQT-UHFFFAOYSA-N 1 0 368.503 -0.021 40 0 FBABRO COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3[NH2+]CC[C@H]3N2C)CC1 ZINC000035442338 207175290 /nfs/dbraw/zinc/17/52/90/207175290.db2.gz GMICKUXFCNINFJ-LZWOXQAQSA-N 1 0 366.462 -0.661 40 0 biogenic,in-vitro FBABRO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)[N@@H+]1C ZINC000035442564 484436075 /nfs/dbraw/zinc/43/60/75/484436075.db2.gz SLDLYILMFWNKDU-HWMZRRJGSA-N 1 0 352.479 -0.093 40 0 biogenic,in-vitro FBABRO Cc1cccc(OC[C@@H](O)CN2C(=[NH2+])N[C@@H]3[C@@H]2C(=O)N(C)C(=O)N3C)c1 ZINC000057105413 221083855 /nfs/dbraw/zinc/08/38/55/221083855.db2.gz HAEMYHGIGQVDSS-YUTCNCBUSA-N 1 0 361.402 -0.207 40 0 FBABRO Cc1cccc(OC[C@@H](O)CN2C(=[NH2+])N[C@@H]3[C@H]2C(=O)N(C)C(=O)N3C)c1 ZINC000057105418 484530328 /nfs/dbraw/zinc/53/03/28/484530328.db2.gz HAEMYHGIGQVDSS-UBHSHLNASA-N 1 0 361.402 -0.207 40 0 FBABRO CC(=O)N1CCC([N@@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3Cc2nccn2C)CC1 ZINC000067897349 485066486 /nfs/dbraw/zinc/06/64/86/485066486.db2.gz CLPLNKIWDXSPLS-CVEARBPZSA-N 1 0 361.446 -0.157 40 0 biogenic,in-vitro FBABRO CN(C)c1cc(C[C@@H]2C[NH2+]CCN(S(=O)(=O)N3CCCC3)C2)ncn1 ZINC000072355136 571182493 /nfs/dbraw/zinc/18/24/93/571182493.db2.gz ITMLBYHPBYUGMY-CQSZACIVSA-N 1 0 368.507 -0.053 40 0 FBABRO CN(C)c1cc(C[C@H]2C[NH2+]CCN(S(=O)(=O)N3CCCC3)C2)ncn1 ZINC000072355137 571182278 /nfs/dbraw/zinc/18/22/78/571182278.db2.gz ITMLBYHPBYUGMY-AWEZNQCLSA-N 1 0 368.507 -0.053 40 0 FBABRO CS(=O)(=O)c1ccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)cc1 ZINC000077263979 291023092 /nfs/dbraw/zinc/02/30/92/291023092.db2.gz 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CC(=O)NC1CC[NH+](C[C@]2(O)CCN(C(=O)C3CCOCC3)C2)CC1 ZINC000257284487 526702650 /nfs/dbraw/zinc/70/26/50/526702650.db2.gz PCWWNNXSNMTCNX-GOSISDBHSA-N 1 0 353.463 -0.023 40 0 FBABRO CC(=O)NC1CC[NH+](C[C@@]2(O)CCN(C(=O)C3CCOCC3)C2)CC1 ZINC000257284488 484267069 /nfs/dbraw/zinc/26/70/69/484267069.db2.gz PCWWNNXSNMTCNX-SFHVURJKSA-N 1 0 353.463 -0.023 40 0 FBABRO O=C(CN1CCN(CCO)CC1)N1CCC[C@@](O)(C[NH+]2CCCC2)CC1 ZINC000257287224 223051449 /nfs/dbraw/zinc/05/14/49/223051449.db2.gz PPBVDQUQAAHBQK-IBGZPJMESA-N 1 0 368.522 -0.564 40 0 FBABRO O=C(CN1CCN(CCO)CC1)N1CCC[C@](O)(C[NH+]2CCCC2)CC1 ZINC000257287225 484266489 /nfs/dbraw/zinc/26/64/89/484266489.db2.gz PPBVDQUQAAHBQK-LJQANCHMSA-N 1 0 368.522 -0.564 40 0 FBABRO CN1CC[NH+]([C@H]2CCN(C(=O)CCCn3cncn3)CC[C@@H]2O)CC1 ZINC000257290506 529776315 /nfs/dbraw/zinc/77/63/15/529776315.db2.gz QDFONGJYKRXNAC-HOTGVXAUSA-N 1 0 350.467 -0.342 40 0 FBABRO COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCCO ZINC000257294305 484057862 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C[C@]12C[C@H]3CN(S(=O)(=O)c4c[nH]c(=O)[nH]c4=O)C[C@H](CC[C@@H]1[NH2+]3)[C@H]2O ZINC000257330383 223068677 /nfs/dbraw/zinc/06/86/77/223068677.db2.gz XOCZPFGZYNLVKX-SLGKOLSLSA-N 1 0 370.431 -0.600 40 0 FBABRO CC(=O)NCC(=O)N1CCC[C@](O)(C[NH+]2CCC(NC(C)=O)CC2)CC1 ZINC000257332251 526717237 /nfs/dbraw/zinc/71/72/37/526717237.db2.gz XWLDPCKINGSHJG-GOSISDBHSA-N 1 0 368.478 -0.533 40 0 FBABRO CC(=O)NCC(=O)N1CCC[C@@](O)(C[NH+]2CCC(NC(C)=O)CC2)CC1 ZINC000257332252 484265881 /nfs/dbraw/zinc/26/58/81/484265881.db2.gz XWLDPCKINGSHJG-SFHVURJKSA-N 1 0 368.478 -0.533 40 0 FBABRO COc1cccc(C[N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)c1 ZINC000257332649 533486184 /nfs/dbraw/zinc/48/61/84/533486184.db2.gz XYDJHAORAUMXHV-AEFFLSMTSA-N 1 0 358.398 -0.177 40 0 FBABRO C[C@]1(O)CC2(CCN(C(=O)CC[NH3+])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257335557 534181970 /nfs/dbraw/zinc/18/19/70/534181970.db2.gz YKRUAUVMTXXPNI-LRDDRELGSA-N 1 0 366.418 -0.629 40 0 FBABRO C[C@]1(O)CC2(CCN(C(=O)CC[NH3+])CC2)OC[C@@H]1n1ccc(N)nc1=O ZINC000257342281 210004259 /nfs/dbraw/zinc/00/42/59/210004259.db2.gz ZNYRFVGXHGEMOO-LRDDRELGSA-N 1 0 365.434 -0.752 40 0 FBABRO Cn1nc2n(c(=O)c1=O)C[C@]1(CC[N@H+](Cc3ccc4c(c3)OCO4)C1)OC2 ZINC000306133050 223110146 /nfs/dbraw/zinc/11/01/46/223110146.db2.gz MAFRVKHBSJBDQN-GOSISDBHSA-N 1 0 372.381 -0.154 40 0 FBABRO Cn1nc2n(c(=O)c1=O)C[C@@]1(CC[N@H+](Cc3ccc4c(c3)OCO4)C1)OC2 ZINC000306133051 483881667 /nfs/dbraw/zinc/88/16/67/483881667.db2.gz MAFRVKHBSJBDQN-SFHVURJKSA-N 1 0 372.381 -0.154 40 0 FBABRO CC(=O)N1CCc2nc3n(c(=O)c2C1)[C@@]1(CC3)CCN(C(=O)C[NH+](C)C)C1 ZINC000306137063 483881974 /nfs/dbraw/zinc/88/19/74/483881974.db2.gz QKPLUTBZPUGXAC-IBGZPJMESA-N 1 0 373.457 -0.417 40 0 FBABRO CC(=O)N1CCc2nc3n(c(=O)c2C1)[C@]1(CC3)CCN(C(=O)C[NH+](C)C)C1 ZINC000306137064 526676337 /nfs/dbraw/zinc/67/63/37/526676337.db2.gz QKPLUTBZPUGXAC-LJQANCHMSA-N 1 0 373.457 -0.417 40 0 FBABRO CC(C)Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(Cc3cnn(C)c3)C1)OC2 ZINC000306139205 210056298 /nfs/dbraw/zinc/05/62/98/210056298.db2.gz SSCHOYOPCJPIRW-SFHVURJKSA-N 1 0 374.445 -0.031 40 0 FBABRO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH3+])cc1 ZINC000306145193 210060247 /nfs/dbraw/zinc/06/02/47/210060247.db2.gz FZXMARCNSZZTKC-NMFUWQPSSA-N 1 0 361.354 -0.300 40 0 FBABRO C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)n1 ZINC000328970803 484114954 /nfs/dbraw/zinc/11/49/54/484114954.db2.gz DMNYKIHBVWJLAQ-HNNXBMFYSA-N 1 0 371.489 -0.166 40 0 FBABRO C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)n1 ZINC000328970805 223126946 /nfs/dbraw/zinc/12/69/46/223126946.db2.gz DMNYKIHBVWJLAQ-OAHLLOKOSA-N 1 0 371.489 -0.166 40 0 FBABRO C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccn2)n1 ZINC000328981207 484114194 /nfs/dbraw/zinc/11/41/94/484114194.db2.gz GTFHTTFTPVOPMH-HNNXBMFYSA-N 1 0 371.489 -0.166 40 0 FBABRO C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccn2)n1 ZINC000328981209 484114802 /nfs/dbraw/zinc/11/48/02/484114802.db2.gz GTFHTTFTPVOPMH-OAHLLOKOSA-N 1 0 371.489 -0.166 40 0 FBABRO C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(C(F)(F)F)n1 ZINC000328984870 484115004 /nfs/dbraw/zinc/11/50/04/484115004.db2.gz HPSRPKCKIABKFC-LLVKDONJSA-N 1 0 362.400 -0.209 40 0 FBABRO C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(C(F)(F)F)n1 ZINC000328984871 484113798 /nfs/dbraw/zinc/11/37/98/484113798.db2.gz HPSRPKCKIABKFC-NSHDSACASA-N 1 0 362.400 -0.209 40 0 FBABRO Cc1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)nc(NCCO)[nH+]1 ZINC000328993214 484232903 /nfs/dbraw/zinc/23/29/03/484232903.db2.gz JAAZOAHDPUANGS-UHFFFAOYSA-N 1 0 363.443 0.399 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3ccccn3)nc(NCCCO)n2)CC1 ZINC000328994460 529771546 /nfs/dbraw/zinc/77/15/46/529771546.db2.gz JEAOTKOTFBKRQC-UHFFFAOYSA-N 1 0 371.489 -0.164 40 0 FBABRO NS(=O)(=O)c1ccc2c(c1)CN(c1ccnc(NCCCO)n1)CC2 ZINC000329004764 484209227 /nfs/dbraw/zinc/20/92/27/484209227.db2.gz KTEOSBSQLKVMBX-UHFFFAOYSA-N 1 0 363.443 0.481 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3ccncc3)nc(NCCCO)n2)CC1 ZINC000329012651 484113873 /nfs/dbraw/zinc/11/38/73/484113873.db2.gz MLMMPNOZAUMBTR-UHFFFAOYSA-N 1 0 371.489 -0.164 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3ccccn3)nc(NCCO)n2)CC1 ZINC000329035297 529771353 /nfs/dbraw/zinc/77/13/53/529771353.db2.gz RCNYPVIVAZGSCD-UHFFFAOYSA-N 1 0 357.462 -0.554 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3cccnc3)nc(NCCCO)n2)CC1 ZINC000329046543 529771638 /nfs/dbraw/zinc/77/16/38/529771638.db2.gz UBWWWVFYWDAYGQ-UHFFFAOYSA-N 1 0 371.489 -0.164 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3ccncc3)nc(NCCO)n2)CC1 ZINC000329047188 210133311 /nfs/dbraw/zinc/13/33/11/210133311.db2.gz UFKBVBXVCCCNAS-UHFFFAOYSA-N 1 0 357.462 -0.554 40 0 FBABRO C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)n1 ZINC000329052568 210133860 /nfs/dbraw/zinc/13/38/60/210133860.db2.gz VCKRUIPMHLJKCN-HNNXBMFYSA-N 1 0 371.489 -0.166 40 0 FBABRO C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)n1 ZINC000329052570 484114652 /nfs/dbraw/zinc/11/46/52/484114652.db2.gz VCKRUIPMHLJKCN-OAHLLOKOSA-N 1 0 371.489 -0.166 40 0 FBABRO C[NH+]1CCN(CCNc2cc(-c3cccnc3)nc(NCCO)n2)CC1 ZINC000329054084 484114903 /nfs/dbraw/zinc/11/49/03/484114903.db2.gz VJNNXLJZNIMMCZ-UHFFFAOYSA-N 1 0 357.462 -0.554 40 0 FBABRO C[NH+]1CCN(CCNc2cc(C(F)(F)F)nc(NCCCO)n2)CC1 ZINC000329070551 484114615 /nfs/dbraw/zinc/11/46/15/484114615.db2.gz ZHRJKLIYZBVJKU-UHFFFAOYSA-N 1 0 362.400 -0.207 40 0 FBABRO NC(=O)[C@H]([NH3+])CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12 ZINC000504704915 483970537 /nfs/dbraw/zinc/97/05/37/483970537.db2.gz BFTIPPVTTJTHLM-NRWUCQMLSA-N 1 0 371.507 -0.189 40 0 FBABRO NC(=O)[C@H]([NH3+])CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000504704916 263761858 /nfs/dbraw/zinc/76/18/58/263761858.db2.gz BFTIPPVTTJTHLM-UHXUPSOCSA-N 1 0 371.507 -0.189 40 0 FBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H]2O)CC1 ZINC000514288357 483887626 /nfs/dbraw/zinc/88/76/26/483887626.db2.gz AWQPMLIMUPPRLA-HRCADAONSA-N 1 0 373.450 -0.520 40 0 biogenic,in-vitro FBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)Cc3ccccc3)[C@H]2O)CC1 ZINC000514288384 483887410 /nfs/dbraw/zinc/88/74/10/483887410.db2.gz BXZPVEOWSGPUBB-YESZJQIVSA-N 1 0 369.487 -0.518 40 0 biogenic,in-vitro FBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccsc3)[C@H]2O)CC1 ZINC000514288396 483887340 /nfs/dbraw/zinc/88/73/40/483887340.db2.gz CJXSUHSPEFHOKZ-MELADBBJSA-N 1 0 361.489 -0.598 40 0 biogenic,in-vitro FBABRO Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CC[NH+](C)CC3)[C@@H]2O)cc1 ZINC000514288520 483887731 /nfs/dbraw/zinc/88/77/31/483887731.db2.gz HEFTXSXWPKLOAA-YESZJQIVSA-N 1 0 369.487 -0.351 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](CC(C)C)C2)C1 ZINC000514288561 483887703 /nfs/dbraw/zinc/88/77/03/483887703.db2.gz CKYFLAYFGBMZHG-HZPDHXFCSA-N 1 0 352.479 -0.500 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC(C)C)C2)C1 ZINC000514288562 483887462 /nfs/dbraw/zinc/88/74/62/483887462.db2.gz CKYFLAYFGBMZHG-JKSUJKDBSA-N 1 0 352.479 -0.500 40 0 biogenic,in-vitro FBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccccc3)[C@H]2O)CC1 ZINC000514288565 483887392 /nfs/dbraw/zinc/88/73/92/483887392.db2.gz IFJZBTFPNHXUPB-HRCADAONSA-N 1 0 355.460 -0.659 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1CC2(C1)C[N@H+](CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514288931 483887373 /nfs/dbraw/zinc/88/73/73/483887373.db2.gz HBULCMBVJWNCTR-HZPDHXFCSA-N 1 0 352.479 -0.500 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1CC2(C1)C[N@H+](CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514288932 483887568 /nfs/dbraw/zinc/88/75/68/483887568.db2.gz HBULCMBVJWNCTR-JKSUJKDBSA-N 1 0 352.479 -0.500 40 0 biogenic,in-vitro FBABRO O=C(CCO)N1CC2(C1)C[N@H+](CCc1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514288950 483887314 /nfs/dbraw/zinc/88/73/14/483887314.db2.gz HHGNQEFLUMDXIM-QZTJIDSGSA-N 1 0 359.470 -0.057 40 0 biogenic,in-vitro FBABRO O=C(CCO)N1CC2(C1)C[N@H+](CCc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288954 483887761 /nfs/dbraw/zinc/88/77/61/483887761.db2.gz HHGNQEFLUMDXIM-ZWKOTPCHSA-N 1 0 359.470 -0.057 40 0 biogenic,in-vitro FBABRO CC(=O)N1CCC([N@@H+]2C[C@H]3NS(=O)(=O)c4cccnc4O[C@H]3C2)CC1 ZINC000514288955 483887353 /nfs/dbraw/zinc/88/73/53/483887353.db2.gz DLYDCPZFSBIWDI-KGLIPLIRSA-N 1 0 366.443 -0.184 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](CC3CC3)C2)C1 ZINC000514289216 483887442 /nfs/dbraw/zinc/88/74/42/483887442.db2.gz JSZXXHXWEOGJRE-HZPDHXFCSA-N 1 0 350.463 -0.746 40 0 biogenic,in-vitro FBABRO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC3CC3)C2)C1 ZINC000514289217 483887712 /nfs/dbraw/zinc/88/77/12/483887712.db2.gz JSZXXHXWEOGJRE-JKSUJKDBSA-N 1 0 350.463 -0.746 40 0 biogenic,in-vitro FBABRO CS(=O)(=O)c1ccc(C[NH2+][C@H]2CO[C@@H](CN3CCOCC3)[C@@H]2O)cc1 ZINC000514289602 483887083 /nfs/dbraw/zinc/88/70/83/483887083.db2.gz WJFXLYHBRQHWJG-YESZJQIVSA-N 1 0 370.471 -0.360 40 0 biogenic,in-vitro FBABRO CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1 ZINC000514289643 483886852 /nfs/dbraw/zinc/88/68/52/483886852.db2.gz XQZUTFCASPYKQE-YQQAZPJKSA-N 1 0 351.451 -0.808 40 0 biogenic,in-vitro FBABRO O=C(CCO)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514290423 483887934 /nfs/dbraw/zinc/88/79/34/483887934.db2.gz ZCBKUMKLNJXUSU-DLBZAZTESA-N 1 0 373.453 -0.530 40 0 biogenic,in-vitro FBABRO CCc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575419887 484540108 /nfs/dbraw/zinc/54/01/08/484540108.db2.gz AFDUMBFDFQFZBA-KBPBESRZSA-N 1 0 362.473 -0.644 40 0 FBABRO CCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575419888 484540826 /nfs/dbraw/zinc/54/08/26/484540826.db2.gz AFDUMBFDFQFZBA-KGLIPLIRSA-N 1 0 362.473 -0.644 40 0 FBABRO CCc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575419889 484540777 /nfs/dbraw/zinc/54/07/77/484540777.db2.gz AFDUMBFDFQFZBA-UONOGXRCSA-N 1 0 362.473 -0.644 40 0 FBABRO CCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575419890 484540982 /nfs/dbraw/zinc/54/09/82/484540982.db2.gz AFDUMBFDFQFZBA-ZIAGYGMSSA-N 1 0 362.473 -0.644 40 0 FBABRO COc1ccc(C(=O)CN(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC ZINC000575423088 484542157 /nfs/dbraw/zinc/54/21/57/484542157.db2.gz NWLFOCJCENCBKL-GXTWGEPZSA-N 1 0 372.443 -0.695 40 0 FBABRO COc1ccc(C(=O)CN(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1OC ZINC000575423090 484542734 /nfs/dbraw/zinc/54/27/34/484542734.db2.gz NWLFOCJCENCBKL-JSGCOSHPSA-N 1 0 372.443 -0.695 40 0 FBABRO COc1ccc(C(=O)CN(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC ZINC000575423092 484541952 /nfs/dbraw/zinc/54/19/52/484541952.db2.gz NWLFOCJCENCBKL-OCCSQVGLSA-N 1 0 372.443 -0.695 40 0 FBABRO COc1ccc(C(=O)CN(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC ZINC000575423094 484542681 /nfs/dbraw/zinc/54/26/81/484542681.db2.gz NWLFOCJCENCBKL-TZMCWYRMSA-N 1 0 372.443 -0.695 40 0 FBABRO Cc1ccc(C)c(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000575423854 484542784 /nfs/dbraw/zinc/54/27/84/484542784.db2.gz SBUKOGADJMGBPZ-CHWSQXEVSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(C)c(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000575423855 484541976 /nfs/dbraw/zinc/54/19/76/484541976.db2.gz SBUKOGADJMGBPZ-OLZOCXBDSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(C)c(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000575423856 484542032 /nfs/dbraw/zinc/54/20/32/484542032.db2.gz SBUKOGADJMGBPZ-QWHCGFSZSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(C)c(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000575423858 484541601 /nfs/dbraw/zinc/54/16/01/484541601.db2.gz SBUKOGADJMGBPZ-STQMWFEESA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 ZINC000575424385 484542330 /nfs/dbraw/zinc/54/23/30/484542330.db2.gz KWDRZQIFGHUVQH-CHWSQXEVSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 ZINC000575424386 484541733 /nfs/dbraw/zinc/54/17/33/484541733.db2.gz KWDRZQIFGHUVQH-OLZOCXBDSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1 ZINC000575424387 484541635 /nfs/dbraw/zinc/54/16/35/484541635.db2.gz KWDRZQIFGHUVQH-QWHCGFSZSA-N 1 0 362.473 -0.589 40 0 FBABRO Cc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1 ZINC000575424388 484542454 /nfs/dbraw/zinc/54/24/54/484542454.db2.gz KWDRZQIFGHUVQH-STQMWFEESA-N 1 0 362.473 -0.589 40 0 FBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575424487 484541555 /nfs/dbraw/zinc/54/15/55/484541555.db2.gz LSPHDLCJHXJYGT-NEPJUHHUSA-N 1 0 368.864 -0.553 40 0 FBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575424492 484542413 /nfs/dbraw/zinc/54/24/13/484542413.db2.gz LSPHDLCJHXJYGT-NWDGAFQWSA-N 1 0 368.864 -0.553 40 0 FBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575424493 484542111 /nfs/dbraw/zinc/54/21/11/484542111.db2.gz LSPHDLCJHXJYGT-RYUDHWBXSA-N 1 0 368.864 -0.553 40 0 FBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575424494 484542272 /nfs/dbraw/zinc/54/22/72/484542272.db2.gz LSPHDLCJHXJYGT-VXGBXAGGSA-N 1 0 368.864 -0.553 40 0 FBABRO O=C(NCc1cscn1)C1=NO[C@]2(C1)CCC[N@@H+](C[C@@H](O)CO)C2 ZINC000585101155 483755760 /nfs/dbraw/zinc/75/57/60/483755760.db2.gz KDWBMTWNAFPLBE-DOMZBBRYSA-N 1 0 354.432 -0.277 40 0 FBABRO O=C(NCc1cscn1)C1=NO[C@@]2(C1)CCC[N@@H+](C[C@@H](O)CO)C2 ZINC000585101156 483755673 /nfs/dbraw/zinc/75/56/73/483755673.db2.gz KDWBMTWNAFPLBE-IUODEOHRSA-N 1 0 354.432 -0.277 40 0 FBABRO O=C(NCc1cscn1)C1=NO[C@@]2(C1)CCC[N@@H+](C[C@H](O)CO)C2 ZINC000585101157 483755733 /nfs/dbraw/zinc/75/57/33/483755733.db2.gz KDWBMTWNAFPLBE-SWLSCSKDSA-N 1 0 354.432 -0.277 40 0 FBABRO O=C(NCc1cscn1)C1=NO[C@]2(C1)CCC[N@@H+](C[C@H](O)CO)C2 ZINC000585101158 483755662 /nfs/dbraw/zinc/75/56/62/483755662.db2.gz KDWBMTWNAFPLBE-WFASDCNBSA-N 1 0 354.432 -0.277 40 0 FBABRO Cn1cnc(C(=O)N2CCC3(CC2)COCCN(CC[NH+](C)C)C3)n1 ZINC000585102424 483755690 /nfs/dbraw/zinc/75/56/90/483755690.db2.gz CFNALHOSCUTVJE-UHFFFAOYSA-N 1 0 350.467 -0.069 40 0 FBABRO 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C[N@H+](C1CCN(C(=O)CC[C@H]2CCCO2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287838 483830716 /nfs/dbraw/zinc/83/07/16/483830716.db2.gz FRAOXYGXSCAKHQ-KONPQCLYSA-N 1 0 356.463 -0.011 40 0 FBABRO C[N@H+](C1CCN(C(=O)CC[C@@H]2CCCO2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287839 483830774 /nfs/dbraw/zinc/83/07/74/483830774.db2.gz FRAOXYGXSCAKHQ-LHHMISFZSA-N 1 0 356.463 -0.011 40 0 FBABRO Cc1ncoc1C(=O)N1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288001 483830689 /nfs/dbraw/zinc/83/06/89/483830689.db2.gz LQLJRRXOTZKSBP-KFWWJZLASA-N 1 0 353.419 -0.112 40 0 FBABRO Cn1cccc1C(=O)N1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288200 483831350 /nfs/dbraw/zinc/83/13/50/483831350.db2.gz QWBQAQIFDJKEQD-ZACQAIPSSA-N 1 0 351.447 -0.070 40 0 FBABRO Cn1ccnc1C(=O)N1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288216 483831459 /nfs/dbraw/zinc/83/14/59/483831459.db2.gz RWFKTUQWNJEZMT-KFWWJZLASA-N 1 0 352.435 -0.675 40 0 FBABRO 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483831141 /nfs/dbraw/zinc/83/11/41/483831141.db2.gz VJNRBPLNHQILMN-PBHICJAKSA-N 1 0 369.849 -0.328 40 0 FBABRO C[NH+](C)CCCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585290797 483831242 /nfs/dbraw/zinc/83/12/42/483831242.db2.gz FTRSUMLXIFWEMK-CVEARBPZSA-N 1 0 357.476 -0.676 40 0 FBABRO CCCS(=O)(=O)N1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290826 483831284 /nfs/dbraw/zinc/83/12/84/483831284.db2.gz HBMIBRPQCPAYEZ-KFWWJZLASA-N 1 0 350.481 -0.509 40 0 FBABRO O=C(/C=C/CN1CCOCC1)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290992 483831317 /nfs/dbraw/zinc/83/13/17/483831317.db2.gz KADCZYXYEZOYNO-JFDPMQLKSA-N 1 0 367.490 -0.005 40 0 FBABRO NC(=O)CC[NH2+]C[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O ZINC000585291023 483831155 /nfs/dbraw/zinc/83/11/55/483831155.db2.gz ZOMLSWNYOMAIQS-BBRMVZONSA-N 1 0 355.822 -0.257 40 0 FBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH+]2CCC(O)CC2)C1 ZINC000585291118 483831406 /nfs/dbraw/zinc/83/14/06/483831406.db2.gz KVWJZCOCWBWJBH-CVEARBPZSA-N 1 0 356.444 -0.760 40 0 FBABRO CC(C)[N@H+](CCO)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291121 483831296 /nfs/dbraw/zinc/83/12/96/483831296.db2.gz KYSBZKQJFMMMLU-CVEARBPZSA-N 1 0 358.460 -0.514 40 0 FBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCN2CCCC2)C1 ZINC000585291378 483831115 /nfs/dbraw/zinc/83/11/15/483831115.db2.gz OKXVOPMRTMLDLV-SJORKVTESA-N 1 0 369.487 -0.532 40 0 FBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CC2CCOCC2)C1 ZINC000585291520 483831138 /nfs/dbraw/zinc/83/11/38/483831138.db2.gz RCWVUQXPLXXPKD-SJORKVTESA-N 1 0 370.471 -0.201 40 0 FBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]Cc2cccnc2)C1 ZINC000585292259 483831325 /nfs/dbraw/zinc/83/13/25/483831325.db2.gz ZNWUBRSLHSYHBB-SJORKVTESA-N 1 0 363.439 -0.032 40 0 FBABRO CN1CCC([NH2+]C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585292285 483831066 /nfs/dbraw/zinc/83/10/66/483831066.db2.gz ZTJCCBNGDFFKJY-SJORKVTESA-N 1 0 369.487 -0.533 40 0 FBABRO COCC(=O)N1C[C@@H]2COCCN2C2(C[NH+](CC3CCOCC3)C2)C1 ZINC000604381623 483865547 /nfs/dbraw/zinc/86/55/47/483865547.db2.gz IBFWUNUVFQCOAE-MRXNPFEDSA-N 1 0 353.463 -0.343 40 0 biogenic,in-vitro FBABRO CN1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)CC1 ZINC000604381645 483865595 /nfs/dbraw/zinc/86/55/95/483865595.db2.gz JBVXPXWLFFTHMY-GRLWTPEZSA-N 1 0 353.463 -0.375 40 0 biogenic,in-vitro FBABRO COCC(=O)N1C[C@@H]2COCCN2C2(CN(C3CC[NH+](C)CC3)C2)C1 ZINC000604381663 483865593 /nfs/dbraw/zinc/86/55/93/483865593.db2.gz JXNCATHMMUSVMT-MRXNPFEDSA-N 1 0 352.479 -0.676 40 0 biogenic,in-vitro FBABRO CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCN(C)CC3)[C@@H](O)[C@H]2O1 ZINC000604381748 483865674 /nfs/dbraw/zinc/86/56/74/483865674.db2.gz MOESDSRDHDIIQU-GRLWTPEZSA-N 1 0 355.479 -0.128 40 0 biogenic,in-vitro FBABRO CS(=O)(=O)N1C[C@@H]2COCCN2C2(C[NH+](CC3CCOCC3)C2)C1 ZINC000604382587 483866148 /nfs/dbraw/zinc/86/61/48/483866148.db2.gz SYVQEIUKSANIAC-OAHLLOKOSA-N 1 0 359.492 -0.557 40 0 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