smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@@H]1C[N@H+](Cc2cc(Cl)ccc2O)C[C@H]1C[NH3+] ZINC000405340689 940982809 /nfs/dbraw/zinc/98/28/09/940982809.db2.gz MOLFALMRKUEWNA-BXUZGUMPSA-N 2 1 284.787 1.841 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2O)C[C@H]1C[NH3+] ZINC000405340689 940982810 /nfs/dbraw/zinc/98/28/10/940982810.db2.gz MOLFALMRKUEWNA-BXUZGUMPSA-N 2 1 284.787 1.841 10 10 CDCEMP Cc1cc(Cl)cc(C[N@@H+](C)CCOCC[NH3+])c1O ZINC000863649624 678974513 /nfs/dbraw/zinc/97/45/13/678974513.db2.gz BQNZCTCMQDKSPC-UHFFFAOYSA-N 2 1 272.776 1.761 10 10 CDCEMP COc1cc(O)c(C[NH2+][C@@H](C)[C@H](C)[NH3+])cc1OC ZINC000841076820 625981095 /nfs/dbraw/zinc/98/10/95/625981095.db2.gz QLUZIXZQXCQANE-IUCAKERBSA-N 2 1 254.330 1.235 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cccc(C)c1O ZINC000863647440 683481893 /nfs/dbraw/zinc/48/18/93/683481893.db2.gz LSOFYCCJFDRVMV-UHFFFAOYSA-N 2 1 252.358 1.368 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@H]3C[NH2+]C[C@]3(C)C2)c1 ZINC000703539064 681596196 /nfs/dbraw/zinc/59/61/96/681596196.db2.gz VPCXKNCOWLRGGO-SWLSCSKDSA-N 2 1 262.353 1.442 10 10 CDCEMP COCC[NH2+]C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000844900919 683871787 /nfs/dbraw/zinc/87/17/87/683871787.db2.gz BGQQAAKULXSCTP-UHFFFAOYSA-N 2 1 291.439 1.953 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cc(F)ccc2O)C[C@H]1C[NH3+] ZINC000405528587 940991432 /nfs/dbraw/zinc/99/14/32/940991432.db2.gz LUDFMMNNULCOSF-BXUZGUMPSA-N 2 1 268.332 1.327 10 10 CDCEMP C[C@@H](CO)[N@H+](C)Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001329827267 956129524 /nfs/dbraw/zinc/12/95/24/956129524.db2.gz XVINBZPYBGPAGN-ZDUSSCGKSA-N 2 1 295.402 1.390 10 10 CDCEMP C[C@@H](CO)[N@@H+](C)Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001329827267 956129530 /nfs/dbraw/zinc/12/95/30/956129530.db2.gz XVINBZPYBGPAGN-ZDUSSCGKSA-N 2 1 295.402 1.390 10 10 CDCEMP Cc1cc(O)c(C[NH2+]CC2([NH3+])CCOCC2)c(Cl)c1 ZINC000863645276 684842587 /nfs/dbraw/zinc/84/25/87/684842587.db2.gz DYJAHGITHRWUGC-UHFFFAOYSA-N 2 1 284.787 1.952 10 10 CDCEMP C[N@H+](CCCO)Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001116925407 937481075 /nfs/dbraw/zinc/48/10/75/937481075.db2.gz PZIPYEUSMXUACO-UHFFFAOYSA-N 2 1 295.402 1.392 10 10 CDCEMP C[N@@H+](CCCO)Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001116925407 937481077 /nfs/dbraw/zinc/48/10/77/937481077.db2.gz PZIPYEUSMXUACO-UHFFFAOYSA-N 2 1 295.402 1.392 10 10 CDCEMP COc1ccc(N2CC[NH+](C[C@@H]3C[NH2+]C[C@H]3C)CC2)cc1 ZINC000111273098 694394520 /nfs/dbraw/zinc/39/45/20/694394520.db2.gz RQPNJALNVQMJEJ-CABCVRRESA-N 2 1 289.423 1.673 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@@]2(O)CC[N@H+](C)C2)cc1 ZINC000835046378 694650521 /nfs/dbraw/zinc/65/05/21/694650521.db2.gz ISDZMQHVUIJTAW-BDUNBXCCSA-N 2 1 289.423 1.422 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@@]2(O)CC[N@@H+](C)C2)cc1 ZINC000835046378 694650523 /nfs/dbraw/zinc/65/05/23/694650523.db2.gz ISDZMQHVUIJTAW-BDUNBXCCSA-N 2 1 289.423 1.422 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(Cl)ccc1O ZINC000706636813 694879615 /nfs/dbraw/zinc/87/96/15/694879615.db2.gz QCOAYRSGHYDZHK-UHFFFAOYSA-N 2 1 272.776 1.713 10 10 CDCEMP COc1ccc(O)c(C[N@@H+]2CC[C@H]3C[NH2+]C[C@H]3CC2)c1 ZINC000383238016 696082941 /nfs/dbraw/zinc/08/29/41/696082941.db2.gz BFOBJVHZGGEZMK-BETUJISGSA-N 2 1 276.380 1.832 10 10 CDCEMP Oc1cc2c(cc1C[N@@H+]1CCC[C@@]3(CC[NH2+]C3)C1)OCO2 ZINC000843123682 725193332 /nfs/dbraw/zinc/19/33/32/725193332.db2.gz NJZQNJHMGLPBEM-INIZCTEOSA-N 2 1 290.363 1.696 10 10 CDCEMP Oc1cc2c(cc1C[N@H+]1CCC[C@@]3(CC[NH2+]C3)C1)OCO2 ZINC000843123682 725193334 /nfs/dbraw/zinc/19/33/34/725193334.db2.gz NJZQNJHMGLPBEM-INIZCTEOSA-N 2 1 290.363 1.696 10 10 CDCEMP C[N@H+](Cc1cc(F)ccc1O)C[C@@H]1CC[NH+](C)C1 ZINC000121015076 390878656 /nfs/dbraw/zinc/87/86/56/390878656.db2.gz HSKHUGUTMYYORV-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH+](Cc1cc(F)ccc1O)C[C@@H]1CC[N@H+](C)C1 ZINC000121015076 390878657 /nfs/dbraw/zinc/87/86/57/390878657.db2.gz HSKHUGUTMYYORV-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH+](Cc1cc(F)ccc1O)C[C@@H]1CC[N@@H+](C)C1 ZINC000121015076 390878658 /nfs/dbraw/zinc/87/86/58/390878658.db2.gz HSKHUGUTMYYORV-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1ccc(N(C)C)cc1C ZINC000863647434 726190803 /nfs/dbraw/zinc/19/08/03/726190803.db2.gz LLUKGZSRWUIQHM-UHFFFAOYSA-N 2 1 279.428 1.729 10 10 CDCEMP C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)[C@H](C)[NH3+] ZINC000841078723 626140515 /nfs/dbraw/zinc/14/05/15/626140515.db2.gz HOBMIUWIDXXOGK-QWHCGFSZSA-N 2 1 263.385 1.349 10 10 CDCEMP Cc1cc(Cl)cc(C[N@@H+]2CCCO[C@@H](C[NH3+])C2)c1O ZINC000841101207 630595895 /nfs/dbraw/zinc/59/58/95/630595895.db2.gz RRQBVRBFGAMXRQ-ZDUSSCGKSA-N 2 1 284.787 1.904 10 10 CDCEMP Cc1cc(Cl)cc(C[N@H+]2CCCO[C@@H](C[NH3+])C2)c1O ZINC000841101207 630595899 /nfs/dbraw/zinc/59/58/99/630595899.db2.gz RRQBVRBFGAMXRQ-ZDUSSCGKSA-N 2 1 284.787 1.904 10 10 CDCEMP CC[NH+]1CCC([NH2+]Cc2ccc(OC)cc2O)CC1 ZINC000040906839 1159754650 /nfs/dbraw/zinc/75/46/50/1159754650.db2.gz AGTPPHLPWPXHDI-UHFFFAOYSA-N 2 1 264.369 1.975 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000817970924 735866359 /nfs/dbraw/zinc/86/63/59/735866359.db2.gz HSICWOMTVLOUHM-COPLHBTASA-N 2 1 292.379 1.827 10 10 CDCEMP C[C@@H]1C[C@H]([NH3+])CC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000846698588 734986053 /nfs/dbraw/zinc/98/60/53/734986053.db2.gz JMPKSRNVYWVVQU-GDBMZVCRSA-N 2 1 289.423 1.835 10 10 CDCEMP CCOc1cccc(C[N@@H+]2C[C@@H](C[NH3+])[C@H](C)C2)c1O ZINC000708844136 735229777 /nfs/dbraw/zinc/22/97/77/735229777.db2.gz DMVHJHXGHLYHJF-DGCLKSJQSA-N 2 1 264.369 1.818 10 10 CDCEMP C[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H](C[NH3+])C1CC1 ZINC000923358356 923771368 /nfs/dbraw/zinc/77/13/68/923771368.db2.gz ZBKWFHVZVZGAPX-KRWDZBQOSA-N 2 1 289.423 1.692 10 10 CDCEMP C[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H](C[NH3+])C1CC1 ZINC000923358356 923771380 /nfs/dbraw/zinc/77/13/80/923771380.db2.gz ZBKWFHVZVZGAPX-KRWDZBQOSA-N 2 1 289.423 1.692 10 10 CDCEMP CC(C)(C)[C@H](C[NH3+])[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841087697 936975451 /nfs/dbraw/zinc/97/54/51/936975451.db2.gz QVKGBKSEWSLQLP-INIZCTEOSA-N 2 1 291.439 1.986 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cccc(OC)c2O)C[C@H]1C[NH3+] ZINC000405483595 940989930 /nfs/dbraw/zinc/98/99/30/940989930.db2.gz XZLVGYKRJLFBIB-TZMCWYRMSA-N 2 1 280.368 1.196 10 10 CDCEMP COc1cc(Cl)cc(C[NH2+][C@H](C)[C@H](C)[NH3+])c1O ZINC000841077086 626008306 /nfs/dbraw/zinc/00/83/06/626008306.db2.gz YWRLMHQTVBQNOO-JGVFFNPUSA-N 2 1 258.749 1.880 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1CCC[C@]2(CC[NH2+]C2)C1 ZINC000843124228 741553879 /nfs/dbraw/zinc/55/38/79/741553879.db2.gz WHKYDJYWGZHABI-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP CC[C@@H]([NH2+]CCOCCC[NH3+])c1ccc(F)cc1O ZINC000863547597 743332922 /nfs/dbraw/zinc/33/29/22/743332922.db2.gz QKDLKPLRCRRBAP-CYBMUJFWSA-N 2 1 270.348 1.937 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]CC2([NH3+])CCOCC2)cc1 ZINC000863645819 745765128 /nfs/dbraw/zinc/76/51/28/745765128.db2.gz OBGGZSICNHVVQI-ONEGZZNKSA-N 2 1 289.423 1.863 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1c(O)cccc1OC ZINC000863647915 745880251 /nfs/dbraw/zinc/88/02/51/745880251.db2.gz HIQRBENTJSWWOI-UHFFFAOYSA-N 2 1 268.357 1.069 10 10 CDCEMP CCC[N@H+](Cc1ccccc1O)C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923310305 746230159 /nfs/dbraw/zinc/23/01/59/746230159.db2.gz DYTJCFXNYQMAFQ-HNNXBMFYSA-N 2 1 290.407 1.983 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2C)C[C@H]1C[NH3+] ZINC000844903759 747770003 /nfs/dbraw/zinc/77/00/03/747770003.db2.gz MMBZQMDVWFDLTD-NVXWUHKLSA-N 2 1 291.439 1.857 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@]2(O)CC[N@H+](C)C2)cc1 ZINC000835046383 750978139 /nfs/dbraw/zinc/97/81/39/750978139.db2.gz ISDZMQHVUIJTAW-LAQIPUCWSA-N 2 1 289.423 1.422 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@]2(O)CC[N@@H+](C)C2)cc1 ZINC000835046383 750978189 /nfs/dbraw/zinc/97/81/89/750978189.db2.gz ISDZMQHVUIJTAW-LAQIPUCWSA-N 2 1 289.423 1.422 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027818 752825206 /nfs/dbraw/zinc/82/52/06/752825206.db2.gz DDUCZKLRLGRTAA-SSGMOAHOSA-N 2 1 271.408 1.917 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027818 752825207 /nfs/dbraw/zinc/82/52/07/752825207.db2.gz DDUCZKLRLGRTAA-SSGMOAHOSA-N 2 1 271.408 1.917 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@H]1C[NH3+] ZINC000405285750 940978470 /nfs/dbraw/zinc/97/84/70/940978470.db2.gz DWNSGSRLAWVGIJ-GDBMZVCRSA-N 2 1 277.412 1.548 10 10 CDCEMP COc1ccc(O)c([C@H](C)[N@@H+]2CCC[NH2+]CC2)c1 ZINC000038086841 174097955 /nfs/dbraw/zinc/09/79/55/174097955.db2.gz UXCYSNJQYUBWJK-NSHDSACASA-N 2 1 250.342 1.757 10 10 CDCEMP COc1ccc(O)c([C@H](C)[N@H+]2CCC[NH2+]CC2)c1 ZINC000038086841 174097957 /nfs/dbraw/zinc/09/79/57/174097957.db2.gz UXCYSNJQYUBWJK-NSHDSACASA-N 2 1 250.342 1.757 10 10 CDCEMP [NH3+][C@@H]1CC[C@@H]2C[N@@H+](Cc3cc(F)ccc3O)C[C@H]12 ZINC000310843867 754313347 /nfs/dbraw/zinc/31/33/47/754313347.db2.gz OESMABVBXKTIJC-JIMOISOXSA-N 2 1 250.317 1.700 10 10 CDCEMP CN(C)c1ccc(C[N@H+]2C[C@@H]3C[NH2+]C[C@]3(C)C2)cc1 ZINC000703581294 772987302 /nfs/dbraw/zinc/98/73/02/772987302.db2.gz BLWKFZJENWKLCT-GOEBONIOSA-N 2 1 259.397 1.794 10 10 CDCEMP C[N@@H+](CCCCO)Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000788269932 772999517 /nfs/dbraw/zinc/99/95/17/772999517.db2.gz TXSVBJNWXOGWLO-UHFFFAOYSA-N 2 1 291.439 1.643 10 10 CDCEMP C[NH2+]Cc1ccc(N(C)C[C@H]2CC[N@@H+](C)C2)c(F)c1 ZINC000071190028 176065898 /nfs/dbraw/zinc/06/58/98/176065898.db2.gz TUIOWXSGSYTZHL-ZDUSSCGKSA-N 2 1 265.376 1.933 10 10 CDCEMP C[C@H]1C[C@H]([NH3+])CC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000846698590 774030466 /nfs/dbraw/zinc/03/04/66/774030466.db2.gz JMPKSRNVYWVVQU-GOEBONIOSA-N 2 1 289.423 1.835 10 10 CDCEMP C[C@H]([NH3+])[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076581 625970298 /nfs/dbraw/zinc/97/02/98/625970298.db2.gz JJPJVMPYRJMRMW-RYUDHWBXSA-N 2 1 281.375 1.488 10 10 CDCEMP FC1(F)CC[NH2+]C[C@H]1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000903955295 626167058 /nfs/dbraw/zinc/16/70/58/626167058.db2.gz OPLHKGIFBVEGKB-ZDUSSCGKSA-N 2 1 282.334 1.956 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000706630042 923076369 /nfs/dbraw/zinc/07/63/69/923076369.db2.gz GIJWSMLIAASYFD-UHFFFAOYSA-N 2 1 265.401 1.420 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]CCOCCC[NH3+])c1 ZINC000863545739 929568609 /nfs/dbraw/zinc/56/86/09/929568609.db2.gz HAWLMXOXUPILBL-NSHDSACASA-N 2 1 296.367 1.195 10 10 CDCEMP COc1ccc(O)c(C[N@@H+]2C[C@@H](C[NH3+])[C@H](C)C2)c1 ZINC000708834495 786092134 /nfs/dbraw/zinc/09/21/34/786092134.db2.gz DPGTZBUGPWZZBP-ZYHUDNBSSA-N 2 1 250.342 1.427 10 10 CDCEMP Cc1cc(O)c(C[N@@H+](C)CCOCC[NH3+])c(Cl)c1 ZINC000863651556 786317307 /nfs/dbraw/zinc/31/73/07/786317307.db2.gz KZVNSNYQUBPYHL-UHFFFAOYSA-N 2 1 272.776 1.761 10 10 CDCEMP COc1c(O)c(C[NH2+]CCC2(C[NH3+])CC2)ccc1[N+](=O)[O-] ZINC000844903775 787019266 /nfs/dbraw/zinc/01/92/66/787019266.db2.gz MYOKMLMKYKGGDI-UHFFFAOYSA-N 2 1 295.339 1.528 10 10 CDCEMP C[NH2+]CCOCC[N@H+](C)Cc1c(O)ccc(Cl)c1F ZINC000863646084 787802635 /nfs/dbraw/zinc/80/26/35/787802635.db2.gz ATSLEXXQBPZZHC-UHFFFAOYSA-N 2 1 290.766 1.853 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1c(O)ccc(Cl)c1F ZINC000863646084 787802636 /nfs/dbraw/zinc/80/26/36/787802636.db2.gz ATSLEXXQBPZZHC-UHFFFAOYSA-N 2 1 290.766 1.853 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@H](C)[C@@H](C[NH3+])C2)c1O ZINC000708834652 788255955 /nfs/dbraw/zinc/25/59/55/788255955.db2.gz GTAODPUFOXUVQT-JQWIXIFHSA-N 2 1 250.342 1.427 10 10 CDCEMP FC1(F)CC[NH2+]C[C@@H]1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000903955294 626166953 /nfs/dbraw/zinc/16/69/53/626166953.db2.gz OPLHKGIFBVEGKB-CYBMUJFWSA-N 2 1 282.334 1.956 10 10 CDCEMP CCOc1ccc(C[N@H+]2C[C@@H](C[NH3+])[C@H](OCC)C2)c(O)c1 ZINC000844905477 795560815 /nfs/dbraw/zinc/56/08/15/795560815.db2.gz LJCLCCFOHOTQLL-CZUORRHYSA-N 2 1 294.395 1.587 10 10 CDCEMP C[C@@H]1C[N@@H+](C)C[C@@H]1NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817942178 796095887 /nfs/dbraw/zinc/09/58/87/796095887.db2.gz MRGOPGXMDLRGSB-KCXAZCMYSA-N 2 1 276.428 1.292 10 10 CDCEMP C[NH+](Cc1cccc(F)c1[O-])C[C@H]1CC[N@@H+](C)C1 ZINC000160236269 264237045 /nfs/dbraw/zinc/23/70/45/264237045.db2.gz VWLFKJLEMZMUQF-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP CN1CC[C@H](C[N@H+](C)Cc2cccc(F)c2[O-])C1 ZINC000160236269 264237048 /nfs/dbraw/zinc/23/70/48/264237048.db2.gz VWLFKJLEMZMUQF-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP CN1CC[C@H](C[N@@H+](C)Cc2cccc(F)c2[O-])C1 ZINC000160236269 264237050 /nfs/dbraw/zinc/23/70/50/264237050.db2.gz VWLFKJLEMZMUQF-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(OC)c(OC)cc1O ZINC000863647285 797546385 /nfs/dbraw/zinc/54/63/85/797546385.db2.gz IBRBRHIZAWAWGI-UHFFFAOYSA-N 2 1 298.383 1.077 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@H](C)[C@@H](C[NH3+])C2)c1 ZINC000708834493 797962914 /nfs/dbraw/zinc/96/29/14/797962914.db2.gz DPGTZBUGPWZZBP-PWSUYJOCSA-N 2 1 250.342 1.427 10 10 CDCEMP COc1c(O)c(C[NH2+]CC[C@@H]([NH3+])C(C)C)ccc1[N+](=O)[O-] ZINC000853247649 927989980 /nfs/dbraw/zinc/98/99/80/927989980.db2.gz WPBFUZVRVABFIB-LLVKDONJSA-N 2 1 297.355 1.772 10 10 CDCEMP CC[C@H]([NH2+]CCOCCC[NH3+])c1ccc(F)cc1O ZINC000863547598 929568270 /nfs/dbraw/zinc/56/82/70/929568270.db2.gz QKDLKPLRCRRBAP-ZDUSSCGKSA-N 2 1 270.348 1.937 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@H](C)[C@](C)(C[NH3+])C2)c1 ZINC000311491177 814249107 /nfs/dbraw/zinc/24/91/07/814249107.db2.gz JRBRBWYMGOAJSX-IAQYHMDHSA-N 2 1 264.369 1.818 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@H](C)[C@H](CC[NH3+])C2)c1O ZINC000723920808 896276854 /nfs/dbraw/zinc/27/68/54/896276854.db2.gz ZSSDKIPHQOUMKT-VXGBXAGGSA-N 2 1 264.369 1.818 10 10 CDCEMP COc1ccc(N2CCC([NH2+][C@@H]3C[NH2+]C[C@H]3C)CC2)cc1 ZINC000903964421 626171420 /nfs/dbraw/zinc/17/14/20/626171420.db2.gz QCGCKNSWAYFXGI-CXAGYDPISA-N 2 1 289.423 1.862 10 10 CDCEMP C[NH+](C)CCC[C@@H]1C[N@@H+](Cc2ccccc2O)CCO1 ZINC000827855302 820514462 /nfs/dbraw/zinc/51/44/62/820514462.db2.gz AFGDXSPHEZGWDB-OAHLLOKOSA-N 2 1 278.396 1.935 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cccc(C)c2O)C[C@H]1C[NH3+] ZINC000844903506 820840221 /nfs/dbraw/zinc/84/02/21/820840221.db2.gz DTRPLGYLNNYJBG-ZIAGYGMSSA-N 2 1 264.369 1.496 10 10 CDCEMP C[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccccc1O ZINC000183441692 391264133 /nfs/dbraw/zinc/26/41/33/391264133.db2.gz QYCWNUQJWAQFDP-UONOGXRCSA-N 2 1 278.396 1.890 10 10 CDCEMP COc1cccc(O)c1C[NH2+]C[C@H]1C[NH2+]CCC1(F)F ZINC000903955221 626166294 /nfs/dbraw/zinc/16/62/94/626166294.db2.gz NGGJFEYEHVUVHX-SNVBAGLBSA-N 2 1 286.322 1.735 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@H]2C[NH2+]CCCO2)cc1 ZINC000841086844 628405562 /nfs/dbraw/zinc/40/55/62/628405562.db2.gz PFQKTHSGRDJEIH-RCFWFJCLSA-N 2 1 289.423 1.734 10 10 CDCEMP [NH3+]C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@@H]1C(F)(F)F ZINC000720855369 823949450 /nfs/dbraw/zinc/94/94/50/823949450.db2.gz CWKYJQZIFRYXET-MNOVXSKESA-N 2 1 274.286 1.961 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@@](C)(O)C[NH+](C)C)cc1 ZINC000835040370 824530856 /nfs/dbraw/zinc/53/08/56/824530856.db2.gz BUAFUFKIMPTKEH-JTGQJZMRSA-N 2 1 291.439 1.668 10 10 CDCEMP COc1cccc(C[N@H+]2CC[C@@]3(C2)CCC[NH2+]C3)c1O ZINC000709972312 825043610 /nfs/dbraw/zinc/04/36/10/825043610.db2.gz UKPQBZLIIWYJKV-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP Cc1cccc(C[NH+]2CCC([N@@H+]3CC[C@@H](O)C3)CC2)c1O ZINC000827699575 828816126 /nfs/dbraw/zinc/81/61/26/828816126.db2.gz JAFUZDATQSCQPA-MRXNPFEDSA-N 2 1 290.407 1.732 10 10 CDCEMP Cc1cccc(C[NH+]2CCC([N@H+]3CC[C@@H](O)C3)CC2)c1O ZINC000827699575 828816127 /nfs/dbraw/zinc/81/61/27/828816127.db2.gz JAFUZDATQSCQPA-MRXNPFEDSA-N 2 1 290.407 1.732 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@]2(O)CC[N@@H+](C)C2)c1O ZINC000762791343 576672869 /nfs/dbraw/zinc/67/28/69/576672869.db2.gz QMBOZBYJFDFQNK-CQSZACIVSA-N 2 1 284.787 1.510 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@]2(O)CC[N@H+](C)C2)c1O ZINC000762791343 576672871 /nfs/dbraw/zinc/67/28/71/576672871.db2.gz QMBOZBYJFDFQNK-CQSZACIVSA-N 2 1 284.787 1.510 10 10 CDCEMP C[N@H+](Cc1ccccc1O)C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923305794 828938546 /nfs/dbraw/zinc/93/85/46/828938546.db2.gz GBLMLDQQYMYINF-CYBMUJFWSA-N 2 1 262.353 1.203 10 10 CDCEMP C[NH+]1CCC2(CC1)C[N@@H+](Cc1ccccc1O)CCO2 ZINC000843431392 832330098 /nfs/dbraw/zinc/33/00/98/832330098.db2.gz FIGZRNBJHAULAQ-UHFFFAOYSA-N 2 1 276.380 1.689 10 10 CDCEMP COc1ccc(O)c([C@H](C)[NH2+]CC23CC(C2)C[NH2+]3)c1 ZINC000854227028 833776205 /nfs/dbraw/zinc/77/62/05/833776205.db2.gz KPPOATBYNPAYEA-NLTNOIMHSA-N 2 1 262.353 1.803 10 10 CDCEMP C[C@@H]([NH2+]CCO)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000020551003 356547273 /nfs/dbraw/zinc/54/72/73/356547273.db2.gz LYMKCAWEUWKGIH-GFCCVEGCSA-N 2 1 281.375 1.220 10 10 CDCEMP Cc1ccc(O)c(C[NH2+][C@H]2C[NH2+]CC3(CCOCC3)C2)c1 ZINC000903973832 626168793 /nfs/dbraw/zinc/16/87/93/626168793.db2.gz ITXCBCMVFLMYSN-OAHLLOKOSA-N 2 1 290.407 1.949 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2CCC[C@]3(CC[NH2+]C3)C2)c1 ZINC000843123470 846398241 /nfs/dbraw/zinc/39/82/41/846398241.db2.gz JWEFOQIQPRETNC-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP C[C@H]([NH3+])c1ccc(N2CC[N@@H+](C)[C@@H](C)C2)c(F)c1 ZINC000104124559 136525450 /nfs/dbraw/zinc/52/54/50/136525450.db2.gz KTMMKQATJXDGSG-QWRGUYRKSA-N 2 1 251.349 1.986 10 10 CDCEMP COc1ccc(O)c(C[N@@H+](C)[C@@H]2CCC[NH2+]CC2)c1 ZINC000231456576 850258898 /nfs/dbraw/zinc/25/88/98/850258898.db2.gz JIDXQZWTDNANBJ-CYBMUJFWSA-N 2 1 264.369 1.975 10 10 CDCEMP O=C(C=C1CC[NH2+]CC1)N1CC[NH2+]Cc2ccccc21 ZINC000852794777 850313019 /nfs/dbraw/zinc/31/30/19/850313019.db2.gz BVVSDMWCKOAXEE-UHFFFAOYSA-N 2 1 271.364 1.433 10 10 CDCEMP COc1cccc(CN(C)[C@H]2C[NH+]3CCC2CC3)c1O ZINC000380616252 706049519 /nfs/dbraw/zinc/04/95/19/706049519.db2.gz GJZDSYJONVPZAK-AWEZNQCLSA-N 2 1 276.380 1.927 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@H+](C)C[C@@H](O)C[NH3+])cc1 ZINC000841092243 710241302 /nfs/dbraw/zinc/24/13/02/710241302.db2.gz LRSMEMNLPLAYJX-RGDDUWESSA-N 2 1 263.385 1.017 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+](C)C[C@@H](O)C[NH3+])cc1 ZINC000841092243 710241306 /nfs/dbraw/zinc/24/13/06/710241306.db2.gz LRSMEMNLPLAYJX-RGDDUWESSA-N 2 1 263.385 1.017 10 10 CDCEMP COc1cccc(C[N@@H+]2C[C@@H]3C[NH+](C)C[C@]3(C)C2)c1O ZINC000702433042 710391567 /nfs/dbraw/zinc/39/15/67/710391567.db2.gz VQDANAHQPLEOPJ-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@H]3C[NH+](C)C[C@]3(C)C2)c1O ZINC000702433042 710391570 /nfs/dbraw/zinc/39/15/70/710391570.db2.gz VQDANAHQPLEOPJ-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1cccc(C[NH+]2C[C@@H]3C[N@H+](C)C[C@]3(C)C2)c1O ZINC000702433042 710391573 /nfs/dbraw/zinc/39/15/73/710391573.db2.gz VQDANAHQPLEOPJ-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1cccc(C[NH+]2C[C@@H]3C[N@@H+](C)C[C@]3(C)C2)c1O ZINC000702433042 710391575 /nfs/dbraw/zinc/39/15/75/710391575.db2.gz VQDANAHQPLEOPJ-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP C[NH2+]C1CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000311042484 711418854 /nfs/dbraw/zinc/41/88/54/711418854.db2.gz FGVPREJLFXLHAG-UHFFFAOYSA-N 2 1 250.342 1.585 10 10 CDCEMP Cc1ccc(O)c(C[N@H+]2CCOC3(CC[NH+](C)CC3)C2)c1 ZINC000843431388 712390045 /nfs/dbraw/zinc/39/00/45/712390045.db2.gz FFUKFXDZISOLOD-UHFFFAOYSA-N 2 1 290.407 1.997 10 10 CDCEMP COc1ccc(C[NH2+]CC2([NH3+])CCOCC2)cc1C ZINC000863481481 929558205 /nfs/dbraw/zinc/55/82/05/929558205.db2.gz ILCBQPXXJTZYGO-UHFFFAOYSA-N 2 1 264.369 1.601 10 10 CDCEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2O)CC1 ZINC000179571958 391212002 /nfs/dbraw/zinc/21/20/02/391212002.db2.gz IDAXWVHLLPMQJX-AWEZNQCLSA-N 2 1 292.423 1.917 10 10 CDCEMP [NH3+]CCC[C@H]([NH3+])c1cccc(Br)c1O ZINC000575440071 370060126 /nfs/dbraw/zinc/06/01/26/370060126.db2.gz ILTVVZWVUTZUAU-VIFPVBQESA-N 2 1 259.147 1.893 10 10 CDCEMP Oc1cc2c(cc1C[N@@H+]1CCC[C@]3(CC[NH2+]C3)C1)OCO2 ZINC000843123683 679021021 /nfs/dbraw/zinc/02/10/21/679021021.db2.gz NJZQNJHMGLPBEM-MRXNPFEDSA-N 2 1 290.363 1.696 10 10 CDCEMP Oc1cc2c(cc1C[N@H+]1CCC[C@]3(CC[NH2+]C3)C1)OCO2 ZINC000843123683 679021022 /nfs/dbraw/zinc/02/10/22/679021022.db2.gz NJZQNJHMGLPBEM-MRXNPFEDSA-N 2 1 290.363 1.696 10 10 CDCEMP COc1cccc(C[N@@H+](C)C[C@@H]2CC[NH+](C)C2)c1O ZINC000156019551 361701788 /nfs/dbraw/zinc/70/17/88/361701788.db2.gz KOWPVKKPGIKKRT-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cccc(C[NH+](C)C[C@@H]2CC[N@H+](C)C2)c1O ZINC000156019551 361701791 /nfs/dbraw/zinc/70/17/91/361701791.db2.gz KOWPVKKPGIKKRT-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cccc(C[NH+](C)C[C@@H]2CC[N@@H+](C)C2)c1O ZINC000156019551 361701794 /nfs/dbraw/zinc/70/17/94/361701794.db2.gz KOWPVKKPGIKKRT-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP Cc1cc(Cl)cc(C[N@@H+]2CCCO[C@H](C[NH3+])C2)c1O ZINC000841101206 630596101 /nfs/dbraw/zinc/59/61/01/630596101.db2.gz RRQBVRBFGAMXRQ-CYBMUJFWSA-N 2 1 284.787 1.904 10 10 CDCEMP Cc1cc(Cl)cc(C[N@H+]2CCCO[C@H](C[NH3+])C2)c1O ZINC000841101206 630596108 /nfs/dbraw/zinc/59/61/08/630596108.db2.gz RRQBVRBFGAMXRQ-CYBMUJFWSA-N 2 1 284.787 1.904 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2ccc(N(C)C)c(C)c2)C[C@H]1C[NH3+] ZINC000923389368 681867738 /nfs/dbraw/zinc/86/77/38/681867738.db2.gz WZBWCCPZTHSQIA-NVXWUHKLSA-N 2 1 291.439 1.857 10 10 CDCEMP COc1cccc(C[N@@H+](C)[C@H]2CCC[NH2+]CC2)c1O ZINC000231461154 682865568 /nfs/dbraw/zinc/86/55/68/682865568.db2.gz NTARFWBWZCNGOD-ZDUSSCGKSA-N 2 1 264.369 1.975 10 10 CDCEMP C[C@@H]1C[N@@H+](C)C[C@H]1NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817942173 683233776 /nfs/dbraw/zinc/23/37/76/683233776.db2.gz MRGOPGXMDLRGSB-DAXOMENPSA-N 2 1 276.428 1.292 10 10 CDCEMP COc1cc(O)c(C[NH2+][C@@H](C)[C@@H](C)[NH3+])cc1OC ZINC000841076818 683382793 /nfs/dbraw/zinc/38/27/93/683382793.db2.gz QLUZIXZQXCQANE-BDAKNGLRSA-N 2 1 254.330 1.235 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]CC2([NH3+])CCOCC2)cc1 ZINC000863645809 684072735 /nfs/dbraw/zinc/07/27/35/684072735.db2.gz OBGGZSICNHVVQI-ARJAWSKDSA-N 2 1 289.423 1.863 10 10 CDCEMP CN1CCc2cc(C[NH2+]C3CC[NH+](C)CC3)ccc21 ZINC000050286467 359692463 /nfs/dbraw/zinc/69/24/63/359692463.db2.gz UDXBXYYHWPIIKG-UHFFFAOYSA-N 2 1 259.397 1.863 10 10 CDCEMP COc1c(O)c(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2C)ccc1[N+](=O)[O-] ZINC000903968686 626172662 /nfs/dbraw/zinc/17/26/62/626172662.db2.gz YLZBPBFMTACESU-KOLCDFICSA-N 2 1 295.339 1.254 10 10 CDCEMP CCOc1ccc(O)c(C[N@@H+](C)CCOCC[NH2+]C)c1 ZINC000863648402 692989391 /nfs/dbraw/zinc/98/93/91/692989391.db2.gz TYTWCLOENFOIFV-UHFFFAOYSA-N 2 1 282.384 1.459 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@H](C)[C@@H](C[NH3+])C2)c1O ZINC000708844135 694814114 /nfs/dbraw/zinc/81/41/14/694814114.db2.gz DMVHJHXGHLYHJF-AAEUAGOBSA-N 2 1 264.369 1.818 10 10 CDCEMP COc1ccc(O)c(C[N@@H+]2C[C@H]3C[NH+](C)C[C@@]3(C)C2)c1 ZINC000702432894 944620686 /nfs/dbraw/zinc/62/06/86/944620686.db2.gz ITOBXKHQNQDNEP-CJNGLKHVSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@H]3C[NH+](C)C[C@@]3(C)C2)c1 ZINC000702432894 944620691 /nfs/dbraw/zinc/62/06/91/944620691.db2.gz ITOBXKHQNQDNEP-CJNGLKHVSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+]2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)c1 ZINC000702432894 944620695 /nfs/dbraw/zinc/62/06/95/944620695.db2.gz ITOBXKHQNQDNEP-CJNGLKHVSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+]2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)c1 ZINC000702432894 944620697 /nfs/dbraw/zinc/62/06/97/944620697.db2.gz ITOBXKHQNQDNEP-CJNGLKHVSA-N 2 1 276.380 1.784 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)C/C=C/c1ccc(N(C)C)cc1 ZINC000863647459 695888941 /nfs/dbraw/zinc/88/89/41/695888941.db2.gz MPIOILGBSNDWFA-AATRIKPKSA-N 2 1 291.439 1.934 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H](C)[C@@H](C[NH3+])C2)c1O ZINC000708844138 696084216 /nfs/dbraw/zinc/08/42/16/696084216.db2.gz DMVHJHXGHLYHJF-YPMHNXCESA-N 2 1 264.369 1.818 10 10 CDCEMP CC[C@@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccc(F)cc1O ZINC000925813243 725117567 /nfs/dbraw/zinc/11/75/67/725117567.db2.gz UBMPZXZHIWTMTH-OAHLLOKOSA-N 2 1 295.402 1.995 10 10 CDCEMP C[C@@H]1C[N@@H+](Cc2cc(F)ccc2O)C[C@H]1CC[NH3+] ZINC000723900872 726151502 /nfs/dbraw/zinc/15/15/02/726151502.db2.gz DHGQAQOVODFBAS-GHMZBOCLSA-N 2 1 252.333 1.948 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+]2CCCO[C@@H](C[NH3+])C2)cc1 ZINC000841101269 618683312 /nfs/dbraw/zinc/68/33/12/618683312.db2.gz VBCOEIRWTQZYLV-IVZVJUQRSA-N 2 1 289.423 1.815 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@H+]2CCCO[C@@H](C[NH3+])C2)cc1 ZINC000841101269 618683314 /nfs/dbraw/zinc/68/33/14/618683314.db2.gz VBCOEIRWTQZYLV-IVZVJUQRSA-N 2 1 289.423 1.815 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2CCC[C@@]3(CC[NH2+]C3)C2)c1 ZINC000843123469 729475542 /nfs/dbraw/zinc/47/55/42/729475542.db2.gz JWEFOQIQPRETNC-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP C[C@@H]([NH3+])[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076579 625970072 /nfs/dbraw/zinc/97/00/72/625970072.db2.gz JJPJVMPYRJMRMW-NEPJUHHUSA-N 2 1 281.375 1.488 10 10 CDCEMP COc1ccc(N(C)CC[N@@H+](C)C[C@@H]2C[NH2+]C[C@H]2C)cc1 ZINC000903460849 625995879 /nfs/dbraw/zinc/99/58/79/625995879.db2.gz JXFPPRCKGWQHBX-CABCVRRESA-N 2 1 291.439 1.919 10 10 CDCEMP Oc1ccc(F)cc1C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000394103291 730639352 /nfs/dbraw/zinc/63/93/52/730639352.db2.gz FJIWAOSCEMOING-TXEJJXNPSA-N 2 1 264.344 1.963 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1c(O)cccc1Cl ZINC000706638380 732797601 /nfs/dbraw/zinc/79/76/01/732797601.db2.gz VWECQMBOOPQZEC-UHFFFAOYSA-N 2 1 272.776 1.713 10 10 CDCEMP CC[C@@H]([NH2+]CCOCC[NH2+]C)c1ccc(F)cc1O ZINC000863544309 733047379 /nfs/dbraw/zinc/04/73/79/733047379.db2.gz QIMMGEXQZRLUBJ-CYBMUJFWSA-N 2 1 270.348 1.808 10 10 CDCEMP [NH3+]C[C@H]1C[N@@H+](Cc2ccccc2O)C[C@@H]1C(F)(F)F ZINC000720855373 935257770 /nfs/dbraw/zinc/25/77/70/935257770.db2.gz CWKYJQZIFRYXET-QWRGUYRKSA-N 2 1 274.286 1.961 10 10 CDCEMP C[C@@H]1C[NH2+]C[C@H]1CC[NH2+]Cc1cccc(F)c1O ZINC000903975097 626169638 /nfs/dbraw/zinc/16/96/38/626169638.db2.gz XEECOIAABUIHNP-GHMZBOCLSA-N 2 1 252.333 1.867 10 10 CDCEMP COc1cccc(C[N@H+]2CCC[C@@]3(CC[NH2+]C3)C2)c1O ZINC000843124364 735423630 /nfs/dbraw/zinc/42/36/30/735423630.db2.gz ZEEACJGUWZTHMU-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP COc1ccc(O)c(C[N@@H+]2C[C@@]3(C)C[NH2+]C[C@@]3(C)C2)c1 ZINC000702582829 736090562 /nfs/dbraw/zinc/09/05/62/736090562.db2.gz BYWMKJSLGIKMAZ-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@]3(C)C[NH2+]C[C@@]3(C)C2)c1 ZINC000702582829 736090570 /nfs/dbraw/zinc/09/05/70/736090570.db2.gz BYWMKJSLGIKMAZ-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP C[C@H]1C[C@@H]([NH3+])CC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000846698592 733521100 /nfs/dbraw/zinc/52/11/00/733521100.db2.gz JMPKSRNVYWVVQU-HOCLYGCPSA-N 2 1 289.423 1.835 10 10 CDCEMP Oc1ccccc1CN1CCC([N@H+]2CC[C@H](O)C2)CC1 ZINC000827699534 733876632 /nfs/dbraw/zinc/87/66/32/733876632.db2.gz IKWUHRRNZZXNTA-HNNXBMFYSA-N 2 1 276.380 1.423 10 10 CDCEMP Oc1ccccc1C[NH+]1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC000827699534 733876635 /nfs/dbraw/zinc/87/66/35/733876635.db2.gz IKWUHRRNZZXNTA-HNNXBMFYSA-N 2 1 276.380 1.423 10 10 CDCEMP CC[N@H+]1CC[C@H](C[NH2+]Cc2cc(OC)ccc2O)C1 ZINC000037644199 521717185 /nfs/dbraw/zinc/71/71/85/521717185.db2.gz LXHFYJJRFPIWKN-GFCCVEGCSA-N 2 1 264.369 1.832 10 10 CDCEMP CCOc1ccc(C[NH+]2CCC([NH2+]C)CC2)c(O)c1 ZINC000843049522 737124389 /nfs/dbraw/zinc/12/43/89/737124389.db2.gz NZHNZWWNOSHWAG-UHFFFAOYSA-N 2 1 264.369 1.975 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2CC[C@@]3(C2)CCC[NH2+]C3)c1 ZINC000709971991 737498046 /nfs/dbraw/zinc/49/80/46/737498046.db2.gz QZWHBFWEGIXHPK-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP CCC1([NH3+])CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000903947448 626163290 /nfs/dbraw/zinc/16/32/90/626163290.db2.gz UVXNACIJJWDUJT-UHFFFAOYSA-N 2 1 278.352 1.824 10 10 CDCEMP COc1cccc(C[N@@H+](C)[C@@H]2CCC[NH2+]CC2)c1O ZINC000231461124 741806660 /nfs/dbraw/zinc/80/66/60/741806660.db2.gz NTARFWBWZCNGOD-CYBMUJFWSA-N 2 1 264.369 1.975 10 10 CDCEMP [NH3+]CCC[C@@H]([NH3+])c1cccc(Br)c1O ZINC000575439392 364993160 /nfs/dbraw/zinc/99/31/60/364993160.db2.gz ILTVVZWVUTZUAU-SECBINFHSA-N 2 1 259.147 1.893 10 10 CDCEMP COCC[NH2+]C1CC[NH+](Cc2c(O)cccc2OC)CC1 ZINC000844900289 743397035 /nfs/dbraw/zinc/39/70/35/743397035.db2.gz MBDQHZZXJASIPM-UHFFFAOYSA-N 2 1 294.395 1.601 10 10 CDCEMP C[N@H+](Cc1ccc(N2CCOCC2)cc1)C1(C[NH3+])CCC1 ZINC000843124552 747442054 /nfs/dbraw/zinc/44/20/54/747442054.db2.gz BWUZQPHLNXIMMN-UHFFFAOYSA-N 2 1 289.423 1.836 10 10 CDCEMP C[N@@H+](Cc1ccc(N2CCOCC2)cc1)C1(C[NH3+])CCC1 ZINC000843124552 747442063 /nfs/dbraw/zinc/44/20/63/747442063.db2.gz BWUZQPHLNXIMMN-UHFFFAOYSA-N 2 1 289.423 1.836 10 10 CDCEMP C[C@@H]([NH3+])[C@@H](C)[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000841076582 625970248 /nfs/dbraw/zinc/97/02/48/625970248.db2.gz JJPJVMPYRJMRMW-VXGBXAGGSA-N 2 1 281.375 1.488 10 10 CDCEMP COc1cccc(C[N@@H+](C)[C@@H]2CN3CCC2CC3)c1O ZINC000380616254 751072033 /nfs/dbraw/zinc/07/20/33/751072033.db2.gz GJZDSYJONVPZAK-CQSZACIVSA-N 2 1 276.380 1.927 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@H]2C[NH2+]CCCO2)c1O ZINC000841085420 753601748 /nfs/dbraw/zinc/60/17/48/753601748.db2.gz BVAKIOCFTPSRRW-CYBMUJFWSA-N 2 1 284.787 1.822 10 10 CDCEMP CC[N@H+]1CC[C@H](C[NH2+]Cc2cc3c(cc2O)OCO3)C1 ZINC000042880149 521717214 /nfs/dbraw/zinc/71/72/14/521717214.db2.gz IRPMORAAYRAMGU-LLVKDONJSA-N 2 1 278.352 1.552 10 10 CDCEMP CCOc1cccc(C[NH2+]CC23CC(C2)C[NH2+]3)c1O ZINC000853245636 753989881 /nfs/dbraw/zinc/98/98/81/753989881.db2.gz AKXBJDPBXRMUQF-UHFFFAOYSA-N 2 1 262.353 1.633 10 10 CDCEMP COc1cccc(C[N@H+]2CC[C@]3(C2)CCC[NH2+]C3)c1O ZINC000709972314 754075564 /nfs/dbraw/zinc/07/55/64/754075564.db2.gz UKPQBZLIIWYJKV-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP [NH3+]C[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1C(F)(F)F ZINC000720855367 757860393 /nfs/dbraw/zinc/86/03/93/757860393.db2.gz CWKYJQZIFRYXET-GHMZBOCLSA-N 2 1 274.286 1.961 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@H]2C[NH2+]CCCO2)cc1 ZINC000841086655 628410921 /nfs/dbraw/zinc/41/09/21/628410921.db2.gz PFQKTHSGRDJEIH-IVZVJUQRSA-N 2 1 289.423 1.734 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(OC)ccc1O ZINC000706656354 770912947 /nfs/dbraw/zinc/91/29/47/770912947.db2.gz SNFRVVDIXCHHHF-UHFFFAOYSA-N 2 1 268.357 1.069 10 10 CDCEMP Cc1cccc(CN2CCC([N@H+]3CC[C@H](O)C3)CC2)c1O ZINC000827699574 771158755 /nfs/dbraw/zinc/15/87/55/771158755.db2.gz JAFUZDATQSCQPA-INIZCTEOSA-N 2 1 290.407 1.732 10 10 CDCEMP Cc1cccc(C[NH+]2CCC([N@H+]3CC[C@H](O)C3)CC2)c1O ZINC000827699574 771158790 /nfs/dbraw/zinc/15/87/90/771158790.db2.gz JAFUZDATQSCQPA-INIZCTEOSA-N 2 1 290.407 1.732 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027821 772382313 /nfs/dbraw/zinc/38/23/13/772382313.db2.gz DDUCZKLRLGRTAA-ZOSBBBERSA-N 2 1 271.408 1.917 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027821 772382316 /nfs/dbraw/zinc/38/23/16/772382316.db2.gz DDUCZKLRLGRTAA-ZOSBBBERSA-N 2 1 271.408 1.917 10 10 CDCEMP COc1c(O)c(C[NH2+][C@@H]2CC[NH2+]C[C@H]2C)ccc1[N+](=O)[O-] ZINC000841065558 618680127 /nfs/dbraw/zinc/68/01/27/618680127.db2.gz ZYWNAVPHCWLDOG-MWLCHTKSSA-N 2 1 295.339 1.397 10 10 CDCEMP COc1c(O)c(C[NH2+][C@@H]2CC[NH2+]C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000841065556 618680267 /nfs/dbraw/zinc/68/02/67/618680267.db2.gz ZYWNAVPHCWLDOG-GXSJLCMTSA-N 2 1 295.339 1.397 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@H]2CC[NH2+]C[C@@H]2C)c1 ZINC000817970925 778691934 /nfs/dbraw/zinc/69/19/34/778691934.db2.gz HSICWOMTVLOUHM-MJVIPROJSA-N 2 1 292.379 1.827 10 10 CDCEMP CC[C@H]([NH2+]CCOCC[NH2+]C)c1ccc(F)cc1O ZINC000863544310 779723197 /nfs/dbraw/zinc/72/31/97/779723197.db2.gz QIMMGEXQZRLUBJ-ZDUSSCGKSA-N 2 1 270.348 1.808 10 10 CDCEMP Cc1[nH+]ccn1CC[NH2+]Cc1ccc2c(c1)CCO2 ZINC000388506185 1167377218 /nfs/dbraw/zinc/37/72/18/1167377218.db2.gz MDBCKVYXPFQUJO-UHFFFAOYSA-N 2 1 257.337 1.916 10 10 CDCEMP C[N@H+](Cc1cc(F)ccc1O)C[C@H]1CC[NH+](C)C1 ZINC000121014897 390878662 /nfs/dbraw/zinc/87/86/62/390878662.db2.gz HSKHUGUTMYYORV-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH+](Cc1cc(F)ccc1O)C[C@H]1CC[N@H+](C)C1 ZINC000121014897 390878663 /nfs/dbraw/zinc/87/86/63/390878663.db2.gz HSKHUGUTMYYORV-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP C[NH+](Cc1cc(F)ccc1O)C[C@H]1CC[N@@H+](C)C1 ZINC000121014897 390878664 /nfs/dbraw/zinc/87/86/64/390878664.db2.gz HSKHUGUTMYYORV-NSHDSACASA-N 2 1 252.333 1.915 10 10 CDCEMP Cc1ccc(O)c(C[NH2+][C@@H]2C[NH2+]CC3(CCOCC3)C2)c1 ZINC000903973831 626168935 /nfs/dbraw/zinc/16/89/35/626168935.db2.gz ITXCBCMVFLMYSN-HNNXBMFYSA-N 2 1 290.407 1.949 10 10 CDCEMP C[C@@H]1C[N@@H+](C)C[C@@H]1NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817942183 782878953 /nfs/dbraw/zinc/87/89/53/782878953.db2.gz MRGOPGXMDLRGSB-WQVCFCJDSA-N 2 1 276.428 1.292 10 10 CDCEMP Cc1ccc(O)c(C[NH+]2CCC([N@@H+]3CC[C@H](O)C3)CC2)c1 ZINC000827700483 780791173 /nfs/dbraw/zinc/79/11/73/780791173.db2.gz UZBXEMFRCATQJR-INIZCTEOSA-N 2 1 290.407 1.732 10 10 CDCEMP Cc1ccc(O)c(C[NH+]2CCC([N@H+]3CC[C@H](O)C3)CC2)c1 ZINC000827700483 780791188 /nfs/dbraw/zinc/79/11/88/780791188.db2.gz UZBXEMFRCATQJR-INIZCTEOSA-N 2 1 290.407 1.732 10 10 CDCEMP COc1ccc(O)c(C[N@@H+]2C[C@@H]3C[NH+](C)C[C@]3(C)C2)c1 ZINC000702432898 922541345 /nfs/dbraw/zinc/54/13/45/922541345.db2.gz ITOBXKHQNQDNEP-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@H]3C[NH+](C)C[C@]3(C)C2)c1 ZINC000702432898 922541355 /nfs/dbraw/zinc/54/13/55/922541355.db2.gz ITOBXKHQNQDNEP-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+]2C[C@@H]3C[N@H+](C)C[C@]3(C)C2)c1 ZINC000702432898 922541367 /nfs/dbraw/zinc/54/13/67/922541367.db2.gz ITOBXKHQNQDNEP-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+]2C[C@@H]3C[N@@H+](C)C[C@]3(C)C2)c1 ZINC000702432898 922541376 /nfs/dbraw/zinc/54/13/76/922541376.db2.gz ITOBXKHQNQDNEP-XJKSGUPXSA-N 2 1 276.380 1.784 10 10 CDCEMP C[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccccc1O ZINC000183441676 391264377 /nfs/dbraw/zinc/26/43/77/391264377.db2.gz QYCWNUQJWAQFDP-KGLIPLIRSA-N 2 1 278.396 1.890 10 10 CDCEMP C[C@H]([NH3+])c1ccc(N2CCC[N@@H+](C)CC2)c(F)c1 ZINC000020217771 171080971 /nfs/dbraw/zinc/08/09/71/171080971.db2.gz PXMLEKNNBHXVKV-NSHDSACASA-N 2 1 251.349 1.987 10 10 CDCEMP COc1c(O)c(C[NH2+]CCCC[NH+](C)C)ccc1[N+](=O)[O-] ZINC000278947407 521877224 /nfs/dbraw/zinc/87/72/24/521877224.db2.gz YTCYVTWJUNNLSV-UHFFFAOYSA-N 2 1 297.355 1.740 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@@]2(O)CC[N@H+](C)C2)cc1 ZINC000835046381 936714905 /nfs/dbraw/zinc/71/49/05/936714905.db2.gz ISDZMQHVUIJTAW-CHYADLBTSA-N 2 1 289.423 1.422 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@@]2(O)CC[N@@H+](C)C2)cc1 ZINC000835046381 936714907 /nfs/dbraw/zinc/71/49/07/936714907.db2.gz ISDZMQHVUIJTAW-CHYADLBTSA-N 2 1 289.423 1.422 10 10 CDCEMP C[N@H+](Cc1ccccc1O)C[C@@H]1CCC2(C[NH2+]C2)O1 ZINC000852745538 927857121 /nfs/dbraw/zinc/85/71/21/927857121.db2.gz WGPLTKAJKKOODB-ZDUSSCGKSA-N 2 1 262.353 1.345 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@H](C)c1ccc(F)cc1O ZINC000863544395 929567091 /nfs/dbraw/zinc/56/70/91/929567091.db2.gz SNWCWQDSWHSFID-SNVBAGLBSA-N 2 1 256.321 1.418 10 10 CDCEMP Cc1cccc(C[NH2+][C@H]2C[NH2+]CC3(CCOCC3)C2)c1O ZINC000903972966 626168009 /nfs/dbraw/zinc/16/80/09/626168009.db2.gz MRWDGSQDNGESEZ-OAHLLOKOSA-N 2 1 290.407 1.949 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1CC[C@]2(C1)CCC[NH2+]C2 ZINC000843117324 785395277 /nfs/dbraw/zinc/39/52/77/785395277.db2.gz ONULQVSLMBJJDV-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP C[NH2+]C1CC[NH+](Cc2c(O)cccc2OC)CC1 ZINC000843049370 937106887 /nfs/dbraw/zinc/10/68/87/937106887.db2.gz MCFCMTAGZAIQSC-UHFFFAOYSA-N 2 1 250.342 1.585 10 10 CDCEMP COc1cccc(C[N@H+]2CCC[C@]3(CC[NH2+]C3)C2)c1O ZINC000843124365 789998881 /nfs/dbraw/zinc/99/88/81/789998881.db2.gz ZEEACJGUWZTHMU-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@@H](C)c1cc(F)cc(F)c1O ZINC000863544176 790073708 /nfs/dbraw/zinc/07/37/08/790073708.db2.gz MVGLFSJBSHSQGQ-VIFPVBQESA-N 2 1 274.311 1.557 10 10 CDCEMP C[C@@H]([NH2+]CCOCCC[NH3+])c1ccc(F)cc1O ZINC000863547626 793503650 /nfs/dbraw/zinc/50/36/50/793503650.db2.gz QXGUOVWDXQNASB-SNVBAGLBSA-N 2 1 256.321 1.547 10 10 CDCEMP C[NH2+]C[C@H]1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843051796 793902470 /nfs/dbraw/zinc/90/24/70/793902470.db2.gz FGQWFRAWHIHFNB-MRXNPFEDSA-N 2 1 289.423 1.565 10 10 CDCEMP COc1cccc(C[NH+]2CCC3(CC[NH2+]3)CC2)c1O ZINC000817865544 796416100 /nfs/dbraw/zinc/41/61/00/796416100.db2.gz KRZQGBOHKUSPGL-UHFFFAOYSA-N 2 1 262.353 1.729 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+]2CCCO[C@H](C[NH3+])C2)cc1 ZINC000841101271 618683007 /nfs/dbraw/zinc/68/30/07/618683007.db2.gz VBCOEIRWTQZYLV-NJELEJDNSA-N 2 1 289.423 1.815 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@H+]2CCCO[C@H](C[NH3+])C2)cc1 ZINC000841101271 618683009 /nfs/dbraw/zinc/68/30/09/618683009.db2.gz VBCOEIRWTQZYLV-NJELEJDNSA-N 2 1 289.423 1.815 10 10 CDCEMP Oc1cc2c(cc1C[N@@H+]1CC[C@H]3C[NH2+]C[C@H]3CC1)OCO2 ZINC000843126096 919756044 /nfs/dbraw/zinc/75/60/44/919756044.db2.gz GEVVPDYLBBAGIX-TXEJJXNPSA-N 2 1 290.363 1.552 10 10 CDCEMP C[C@H]([NH2+]CCOCCC[NH3+])c1ccc(F)cc1O ZINC000863547624 929568701 /nfs/dbraw/zinc/56/87/01/929568701.db2.gz QXGUOVWDXQNASB-JTQLQIEISA-N 2 1 256.321 1.547 10 10 CDCEMP C[NH2+]C[C@@H]1CC[N@@H+](Cc2ccc3c(c2)CCN3C)C1 ZINC000071142529 176040006 /nfs/dbraw/zinc/04/00/06/176040006.db2.gz HIXXQJRAKPLIHO-AWEZNQCLSA-N 2 1 259.397 1.720 10 10 CDCEMP C[NH+]1CCN(c2ccc(C[N@H+]3C[C@@H]4C[C@]4(O)C3)cc2)CC1 ZINC000895653511 619790239 /nfs/dbraw/zinc/79/02/39/619790239.db2.gz MMNBULHSBJRALD-RDJZCZTQSA-N 2 1 287.407 1.005 10 10 CDCEMP C[C@]12C[NH2+]C[C@H]1C[N@H+](Cc1cc(F)ccc1O)C2 ZINC000703619836 818551051 /nfs/dbraw/zinc/55/10/51/818551051.db2.gz QXRSVNDTFSWULI-SMDDNHRTSA-N 2 1 250.317 1.573 10 10 CDCEMP C[C@]12C[NH2+]C[C@H]1C[N@@H+](Cc1cc(F)ccc1O)C2 ZINC000703619836 818551061 /nfs/dbraw/zinc/55/10/61/818551061.db2.gz QXRSVNDTFSWULI-SMDDNHRTSA-N 2 1 250.317 1.573 10 10 CDCEMP C[C@@H]1C[N@@H+](Cc2cc3c(cc2O)OCO3)C[C@@]1(C)C[NH3+] ZINC000841087364 818762717 /nfs/dbraw/zinc/76/27/17/818762717.db2.gz LPXVFPUCTVSVHZ-MEBBXXQBSA-N 2 1 278.352 1.538 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+](C)CCOCC[NH3+])cc1 ZINC000863652189 821341416 /nfs/dbraw/zinc/34/14/16/821341416.db2.gz PILMJDWBVXFOBU-PLNGDYQASA-N 2 1 277.412 1.673 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@H](C)c1cc(F)cc(F)c1O ZINC000863544175 822575973 /nfs/dbraw/zinc/57/59/73/822575973.db2.gz MVGLFSJBSHSQGQ-SECBINFHSA-N 2 1 274.311 1.557 10 10 CDCEMP C[NH2+]C1CC[NH+](Cc2cc(OC)ccc2O)CC1 ZINC000310823563 825624328 /nfs/dbraw/zinc/62/43/28/825624328.db2.gz KDOKNLCIIKZAQB-UHFFFAOYSA-N 2 1 250.342 1.585 10 10 CDCEMP CCOc1ccc(C[N@@H+](C)CCOCC[NH2+]C)c(O)c1 ZINC000863647584 832983403 /nfs/dbraw/zinc/98/34/03/832983403.db2.gz QXFJWXSYCAVYQO-UHFFFAOYSA-N 2 1 282.384 1.459 10 10 CDCEMP COC[C@H](CCC[NH3+])NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817941861 834396496 /nfs/dbraw/zinc/39/64/96/834396496.db2.gz LHGRZEIROGRUSC-HOCLYGCPSA-N 2 1 294.443 1.096 10 10 CDCEMP C[C@@H]1C[N@H+](Cc2cccc(F)c2O)C[C@H]1CC[NH3+] ZINC000903976769 626169440 /nfs/dbraw/zinc/16/94/40/626169440.db2.gz AFEPABAXKHAUST-GHMZBOCLSA-N 2 1 252.333 1.948 10 10 CDCEMP C[C@@H]1C[N@@H+](Cc2cccc(F)c2O)C[C@H]1CC[NH3+] ZINC000903976769 626169442 /nfs/dbraw/zinc/16/94/42/626169442.db2.gz AFEPABAXKHAUST-GHMZBOCLSA-N 2 1 252.333 1.948 10 10 CDCEMP C[NH2+]CCOCC[N@H+](C)Cc1cccc(F)c1O ZINC000863647251 835804775 /nfs/dbraw/zinc/80/47/75/835804775.db2.gz GLBPJRYQGKXYDL-UHFFFAOYSA-N 2 1 256.321 1.199 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cccc(F)c1O ZINC000863647251 835804776 /nfs/dbraw/zinc/80/47/76/835804776.db2.gz GLBPJRYQGKXYDL-UHFFFAOYSA-N 2 1 256.321 1.199 10 10 CDCEMP COC[C@@H](CCC[NH3+])NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817941863 840834579 /nfs/dbraw/zinc/83/45/79/840834579.db2.gz LHGRZEIROGRUSC-ZBFHGGJFSA-N 2 1 294.443 1.096 10 10 CDCEMP C[C@@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccc(F)cc1O ZINC000925813030 842758367 /nfs/dbraw/zinc/75/83/67/842758367.db2.gz RAHBQERWYUZMJX-LLVKDONJSA-N 2 1 281.375 1.605 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)c1O ZINC000380782416 844074679 /nfs/dbraw/zinc/07/46/79/844074679.db2.gz UTKOWKICLSKQPA-UBHSHLNASA-N 2 1 276.380 1.960 10 10 CDCEMP COc1ccc(N2CC[C@@H]([NH2+]C3CC[NH+](C)CC3)C2)cc1 ZINC000850345960 844549927 /nfs/dbraw/zinc/54/99/27/844549927.db2.gz OVWJRLAHUIFGKK-OAHLLOKOSA-N 2 1 289.423 1.958 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H]3C[NH2+]C[C@]3(C)C2)c1O ZINC000703607987 845770460 /nfs/dbraw/zinc/77/04/60/845770460.db2.gz NLJFORVVSQYXJK-XJKSGUPXSA-N 2 1 276.380 1.832 10 10 CDCEMP COCC[NH2+]C1CC[NH+](Cc2cc(OC)ccc2O)CC1 ZINC000844900900 846618907 /nfs/dbraw/zinc/61/89/07/846618907.db2.gz SGZJLMZWUZMRLW-UHFFFAOYSA-N 2 1 294.395 1.601 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@H](C)c1cc(C(=O)OC)ccc1O ZINC000863544270 698983374 /nfs/dbraw/zinc/98/33/74/698983374.db2.gz PMHZKKDWGPLMJM-LLVKDONJSA-N 2 1 296.367 1.065 10 10 CDCEMP [NH3+][C@@H]1CC[C@H]2C[N@@H+](Cc3cc(F)ccc3O)C[C@H]12 ZINC000310843869 850272776 /nfs/dbraw/zinc/27/27/76/850272776.db2.gz OESMABVBXKTIJC-TVYUQYBPSA-N 2 1 250.317 1.700 10 10 CDCEMP Cc1ccc(O)c([C@H](C)[N@@H+](C)CC(=O)N2CC[NH2+]CC2)c1 ZINC000038031126 174024939 /nfs/dbraw/zinc/02/49/39/174024939.db2.gz POZBIAGFQAKNFD-ZDUSSCGKSA-N 2 1 291.395 1.125 10 10 CDCEMP C[C@H]([NH2+]CCO)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000020551005 356547438 /nfs/dbraw/zinc/54/74/38/356547438.db2.gz LYMKCAWEUWKGIH-LBPRGKRZSA-N 2 1 281.375 1.220 10 10 CDCEMP C[NH+]1CCN(CCC[NH2+]Cc2cccc(F)c2O)CC1 ZINC000164936157 331305411 /nfs/dbraw/zinc/30/54/11/331305411.db2.gz ABKUZSBUPRZESH-UHFFFAOYSA-N 2 1 281.375 1.258 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+]2CCCO[C@H](C[NH3+])C2)cc1 ZINC000841101270 618683347 /nfs/dbraw/zinc/68/33/47/618683347.db2.gz VBCOEIRWTQZYLV-MAVJXHJTSA-N 2 1 289.423 1.815 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@H+]2CCCO[C@H](C[NH3+])C2)cc1 ZINC000841101270 618683351 /nfs/dbraw/zinc/68/33/51/618683351.db2.gz VBCOEIRWTQZYLV-MAVJXHJTSA-N 2 1 289.423 1.815 10 10 CDCEMP C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)c(F)c1)[C@H](C)[NH3+] ZINC000841076580 625970337 /nfs/dbraw/zinc/97/03/37/625970337.db2.gz JJPJVMPYRJMRMW-NWDGAFQWSA-N 2 1 281.375 1.488 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)c1O ZINC000380782409 678631248 /nfs/dbraw/zinc/63/12/48/678631248.db2.gz UTKOWKICLSKQPA-FPMFFAJLSA-N 2 1 276.380 1.960 10 10 CDCEMP C[C@H]([NH2+]CCOCCC[NH3+])c1cc(F)cc(F)c1O ZINC000863548543 679804794 /nfs/dbraw/zinc/80/47/94/679804794.db2.gz ZDCPDEJZMZJYGY-VIFPVBQESA-N 2 1 274.311 1.686 10 10 CDCEMP COc1cccc(O)c1C[N@@H+]1C[C@@]2(C)C[NH2+]C[C@@]2(C)C1 ZINC000863653073 684168940 /nfs/dbraw/zinc/16/89/40/684168940.db2.gz ZOVCHQWXWRHBEJ-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1C[C@@]2(C)C[NH2+]C[C@@]2(C)C1 ZINC000863653073 684168945 /nfs/dbraw/zinc/16/89/45/684168945.db2.gz ZOVCHQWXWRHBEJ-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2CC[C@]3(C2)CCC[NH2+]C3)c1 ZINC000709971992 685089918 /nfs/dbraw/zinc/08/99/18/685089918.db2.gz QZWHBFWEGIXHPK-MRXNPFEDSA-N 2 1 276.380 1.976 10 10 CDCEMP CCO[C@@H]1C[N@H+](Cc2ccc(N(C)C)c(F)c2)C[C@H]1C[NH3+] ZINC000844905196 686381821 /nfs/dbraw/zinc/38/18/21/686381821.db2.gz JNCKMKUHIOYMBX-CZUORRHYSA-N 2 1 295.402 1.687 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2ccc(N(C)C)c(F)c2)C[C@H]1C[NH3+] ZINC000844905196 686381829 /nfs/dbraw/zinc/38/18/29/686381829.db2.gz JNCKMKUHIOYMBX-CZUORRHYSA-N 2 1 295.402 1.687 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@H+](C)C[C@H](O)C[NH3+])cc1 ZINC000841092242 687834734 /nfs/dbraw/zinc/83/47/34/687834734.db2.gz LRSMEMNLPLAYJX-MBVDDHJVSA-N 2 1 263.385 1.017 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+](C)C[C@H](O)C[NH3+])cc1 ZINC000841092242 687834735 /nfs/dbraw/zinc/83/47/35/687834735.db2.gz LRSMEMNLPLAYJX-MBVDDHJVSA-N 2 1 263.385 1.017 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@H](C)[C@](C)(C[NH3+])C2)c1O ZINC000311497428 688899533 /nfs/dbraw/zinc/89/95/33/688899533.db2.gz KVYLHQLXICTUAI-IAQYHMDHSA-N 2 1 264.369 1.818 10 10 CDCEMP C[N@H+](Cc1ccccc1O)C[C@H]1CCC2(C[NH2+]C2)O1 ZINC000852745536 723518493 /nfs/dbraw/zinc/51/84/93/723518493.db2.gz WGPLTKAJKKOODB-CYBMUJFWSA-N 2 1 262.353 1.345 10 10 CDCEMP CC[N@H+]1CC[C@@H](C[NH2+]Cc2cc(OC)ccc2O)C1 ZINC000037644200 521710747 /nfs/dbraw/zinc/71/07/47/521710747.db2.gz LXHFYJJRFPIWKN-LBPRGKRZSA-N 2 1 264.369 1.832 10 10 CDCEMP CC(C)[NH+]1CCN(c2c(F)cc(C[NH3+])cc2F)CC1 ZINC000062711104 519683829 /nfs/dbraw/zinc/68/38/29/519683829.db2.gz XKPQPTFHUUCLSN-UHFFFAOYSA-N 2 1 269.339 1.954 10 10 CDCEMP COc1cc(Cl)cc(C[NH2+][C@@H](C)[C@H](C)[NH3+])c1O ZINC000841077088 626008732 /nfs/dbraw/zinc/00/87/32/626008732.db2.gz YWRLMHQTVBQNOO-YUMQZZPRSA-N 2 1 258.749 1.880 10 10 CDCEMP COC[C@@H](CCC[NH3+])NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817941858 723948918 /nfs/dbraw/zinc/94/89/18/723948918.db2.gz LHGRZEIROGRUSC-GDBMZVCRSA-N 2 1 294.443 1.096 10 10 CDCEMP CCC[N@H+](Cc1ccccc1O)C[C@H]1CNCCO1 ZINC000852745103 724822338 /nfs/dbraw/zinc/82/23/38/724822338.db2.gz OWLIOWVENCRIPP-CQSZACIVSA-N 2 1 264.369 1.593 10 10 CDCEMP CCOc1ccc(C[NH2+]CC23CC(C2)C[NH2+]3)c(O)c1 ZINC000853246715 725378741 /nfs/dbraw/zinc/37/87/41/725378741.db2.gz QNLUFCHOWZRMEO-UHFFFAOYSA-N 2 1 262.353 1.633 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@H+](C)C[C@H](O)C[NH3+])cc1 ZINC000841092241 936975340 /nfs/dbraw/zinc/97/53/40/936975340.db2.gz LRSMEMNLPLAYJX-FOSCPCJNSA-N 2 1 263.385 1.017 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+](C)C[C@H](O)C[NH3+])cc1 ZINC000841092241 936975341 /nfs/dbraw/zinc/97/53/41/936975341.db2.gz LRSMEMNLPLAYJX-FOSCPCJNSA-N 2 1 263.385 1.017 10 10 CDCEMP C[NH2+]Cc1ccc(N2CCC[N@@H+](C)CC2)c(F)c1 ZINC000034824320 171878198 /nfs/dbraw/zinc/87/81/98/171878198.db2.gz LVHOFOQYSFMNNJ-UHFFFAOYSA-N 2 1 251.349 1.687 10 10 CDCEMP COc1cccc(O)c1C[NH+]1CCC2(CC[NH2+]2)CC1 ZINC000817866019 735130917 /nfs/dbraw/zinc/13/09/17/735130917.db2.gz SMJZTKUVGIJKNI-UHFFFAOYSA-N 2 1 262.353 1.729 10 10 CDCEMP C[N@@H+](CCOc1ccc(N)cc1)C[C@@H]1CC[NH+](C)C1 ZINC000071187773 176061949 /nfs/dbraw/zinc/06/19/49/176061949.db2.gz ZSEZQRDQJCIALS-CYBMUJFWSA-N 2 1 263.385 1.531 10 10 CDCEMP C[NH+](CCOc1ccc(N)cc1)C[C@@H]1CC[N@H+](C)C1 ZINC000071187773 176061951 /nfs/dbraw/zinc/06/19/51/176061951.db2.gz ZSEZQRDQJCIALS-CYBMUJFWSA-N 2 1 263.385 1.531 10 10 CDCEMP C[NH+](CCOc1ccc(N)cc1)C[C@@H]1CC[N@@H+](C)C1 ZINC000071187773 176061953 /nfs/dbraw/zinc/06/19/53/176061953.db2.gz ZSEZQRDQJCIALS-CYBMUJFWSA-N 2 1 263.385 1.531 10 10 CDCEMP COc1c(O)c(C[NH2+][C@H]2CC[NH2+]C[C@H]2C)ccc1[N+](=O)[O-] ZINC000841065557 618680042 /nfs/dbraw/zinc/68/00/42/618680042.db2.gz ZYWNAVPHCWLDOG-KOLCDFICSA-N 2 1 295.339 1.397 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@](C)(O)C[NH+](C)C)cc1 ZINC000835040372 741532089 /nfs/dbraw/zinc/53/20/89/741532089.db2.gz BUAFUFKIMPTKEH-LXXRFIIISA-N 2 1 291.439 1.668 10 10 CDCEMP Cc1cc(Cl)cc(C[N@@H+](C)C[C@@H](O)C[NH3+])c1O ZINC000841093104 742832939 /nfs/dbraw/zinc/83/29/39/742832939.db2.gz QRYYVPKURPVYAV-NSHDSACASA-N 2 1 258.749 1.105 10 10 CDCEMP C[C@@H](O)CC[NH2+]Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001254196783 947325668 /nfs/dbraw/zinc/32/56/68/947325668.db2.gz MOTPEIRKIAWHRA-CYBMUJFWSA-N 2 1 295.402 1.438 10 10 CDCEMP CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](C[NH3+])[C@H](C)C2)c1O ZINC000866674903 742877022 /nfs/dbraw/zinc/87/70/22/742877022.db2.gz JTRSPDFVDSPAMW-BXKDBHETSA-N 2 1 280.343 1.761 10 10 CDCEMP CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](C[NH3+])[C@H](C)C2)c1O ZINC000866674903 742877023 /nfs/dbraw/zinc/87/70/23/742877023.db2.gz JTRSPDFVDSPAMW-BXKDBHETSA-N 2 1 280.343 1.761 10 10 CDCEMP CCOc1cccc(C[NH+]2CCC([NH2+]C)CC2)c1O ZINC000311799492 743237252 /nfs/dbraw/zinc/23/72/52/743237252.db2.gz BKFXJCKJPMTARK-UHFFFAOYSA-N 2 1 264.369 1.975 10 10 CDCEMP Oc1cc2c(cc1C[N@@H+]1CC[C@@]3(C1)CCC[NH2+]C3)OCO2 ZINC000843118040 745870530 /nfs/dbraw/zinc/87/05/30/745870530.db2.gz ZLINCEYKXUBJJW-INIZCTEOSA-N 2 1 290.363 1.696 10 10 CDCEMP Oc1cc2c(cc1C[N@H+]1CC[C@@]3(C1)CCC[NH2+]C3)OCO2 ZINC000843118040 745870535 /nfs/dbraw/zinc/87/05/35/745870535.db2.gz ZLINCEYKXUBJJW-INIZCTEOSA-N 2 1 290.363 1.696 10 10 CDCEMP C[C@@H]([NH3+])[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841078718 746075475 /nfs/dbraw/zinc/07/54/75/746075475.db2.gz HOBMIUWIDXXOGK-OLZOCXBDSA-N 2 1 263.385 1.349 10 10 CDCEMP CC[N@H+]1CC[C@H](C[NH2+]Cc2cccc(OC)c2O)C1 ZINC000037644045 521717006 /nfs/dbraw/zinc/71/70/06/521717006.db2.gz OKZWPIJEHJSOSI-GFCCVEGCSA-N 2 1 264.369 1.832 10 10 CDCEMP COc1cc(Cl)cc(C[NH2+][C@@H](C)[C@@H](C)[NH3+])c1O ZINC000841077087 626008407 /nfs/dbraw/zinc/00/84/07/626008407.db2.gz YWRLMHQTVBQNOO-SFYZADRCSA-N 2 1 258.749 1.880 10 10 CDCEMP Cc1cccc(C[NH2+][C@@H]2C[NH2+]CC3(CCOCC3)C2)c1O ZINC000903972965 626168049 /nfs/dbraw/zinc/16/80/49/626168049.db2.gz MRWDGSQDNGESEZ-HNNXBMFYSA-N 2 1 290.407 1.949 10 10 CDCEMP C[NH+](C)CCC[C@H]1C[N@@H+](Cc2ccccc2O)CCO1 ZINC000827855301 749508544 /nfs/dbraw/zinc/50/85/44/749508544.db2.gz AFGDXSPHEZGWDB-HNNXBMFYSA-N 2 1 278.396 1.935 10 10 CDCEMP C[N@@H+](CCCO)Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000799739518 749782209 /nfs/dbraw/zinc/78/22/09/749782209.db2.gz ITMQCYACNRZMMT-UHFFFAOYSA-N 2 1 277.412 1.253 10 10 CDCEMP C[C@@H]([NH2+]C1CC[NH+](C)CC1)c1ccc(O)cc1O ZINC000037267140 173077204 /nfs/dbraw/zinc/07/72/04/173077204.db2.gz BWIBPXGLDHLEPU-SNVBAGLBSA-N 2 1 250.342 1.843 10 10 CDCEMP [NH3+]C1(C[NH2+]Cc2ccc(N3CCOCC3)cc2)CCC1 ZINC000841049968 754253335 /nfs/dbraw/zinc/25/33/35/754253335.db2.gz AFFMCDBSKJGMOE-UHFFFAOYSA-N 2 1 275.396 1.494 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)C/C=C\c1ccc(N(C)C)cc1 ZINC000863647460 754450590 /nfs/dbraw/zinc/45/05/90/754450590.db2.gz MPIOILGBSNDWFA-WAYWQWQTSA-N 2 1 291.439 1.934 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@@H](C)c1cc(C(=O)OC)ccc1O ZINC000863544271 755605412 /nfs/dbraw/zinc/60/54/12/755605412.db2.gz PMHZKKDWGPLMJM-NSHDSACASA-N 2 1 296.367 1.065 10 10 CDCEMP Cc1cccc(C[N@H+]2CCOC3(CC[NH+](C)CC3)C2)c1O ZINC000843431362 756822010 /nfs/dbraw/zinc/82/20/10/756822010.db2.gz CZQWWKFCXBWPEU-UHFFFAOYSA-N 2 1 290.407 1.997 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1C[NH3+] ZINC000405250239 940975965 /nfs/dbraw/zinc/97/59/65/940975965.db2.gz KGEIUXFDMGULAZ-TZMCWYRMSA-N 2 1 250.342 1.188 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 ZINC000903977758 626170036 /nfs/dbraw/zinc/17/00/36/626170036.db2.gz YRSIWRHIIFQENO-VXGBXAGGSA-N 2 1 264.369 1.818 10 10 CDCEMP C[NH2+]C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000843049062 773730005 /nfs/dbraw/zinc/73/00/05/773730005.db2.gz FKJGONVIQUFVJR-UHFFFAOYSA-N 2 1 289.423 1.707 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@@H]2C[NH2+]CCCO2)cc1 ZINC000841086843 628405547 /nfs/dbraw/zinc/40/55/47/628405547.db2.gz PFQKTHSGRDJEIH-NJELEJDNSA-N 2 1 289.423 1.734 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(C)ccc1O ZINC000706620964 779817839 /nfs/dbraw/zinc/81/78/39/779817839.db2.gz OUICAJFMHDUZNG-UHFFFAOYSA-N 2 1 252.358 1.368 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@@H]2CC[NH2+]C[C@H]2C)c1 ZINC000817970927 779863756 /nfs/dbraw/zinc/86/37/56/779863756.db2.gz HSICWOMTVLOUHM-UHIISALHSA-N 2 1 292.379 1.827 10 10 CDCEMP COCC[NH2+]C1CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000844899829 780649246 /nfs/dbraw/zinc/64/92/46/780649246.db2.gz GOLRLINMOZSZKO-UHFFFAOYSA-N 2 1 294.395 1.601 10 10 CDCEMP COc1cccc(C[N@@H+]2C[C@@H](C[NH3+])[C@H](C)C2)c1O ZINC000708834657 923194768 /nfs/dbraw/zinc/19/47/68/923194768.db2.gz GTAODPUFOXUVQT-ZYHUDNBSSA-N 2 1 250.342 1.427 10 10 CDCEMP C[C@@H]([NH2+]CCOCCC[NH3+])c1cc(F)cc(F)c1O ZINC000863548542 929568474 /nfs/dbraw/zinc/56/84/74/929568474.db2.gz ZDCPDEJZMZJYGY-SECBINFHSA-N 2 1 274.311 1.686 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]C[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000925787709 932939517 /nfs/dbraw/zinc/93/95/17/932939517.db2.gz ZXHHQQCXNZOHQR-MDZLAQPJSA-N 2 1 292.379 1.685 10 10 CDCEMP C[NH2+]Cc1ccc(N(C)C[C@@H]2CC[N@@H+](C)C2)c(F)c1 ZINC000071190027 176065640 /nfs/dbraw/zinc/06/56/40/176065640.db2.gz TUIOWXSGSYTZHL-CYBMUJFWSA-N 2 1 265.376 1.933 10 10 CDCEMP COc1cccc(C[N@@H+]2C[C@@]3(C)C[NH2+]C[C@@]3(C)C2)c1O ZINC000702582780 788809364 /nfs/dbraw/zinc/80/93/64/788809364.db2.gz BFHBFAMGFGRVHF-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@]3(C)C[NH2+]C[C@@]3(C)C2)c1O ZINC000702582780 788809366 /nfs/dbraw/zinc/80/93/66/788809366.db2.gz BFHBFAMGFGRVHF-IYBDPMFKSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1ccc(O)c(C[N@@H+](C)C[C@H]2CC[NH+](C)C2)c1 ZINC000156018700 263039327 /nfs/dbraw/zinc/03/93/27/263039327.db2.gz JBHQBNLFRQDRBI-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+](C)C[C@H]2CC[N@H+](C)C2)c1 ZINC000156018700 263039328 /nfs/dbraw/zinc/03/93/28/263039328.db2.gz JBHQBNLFRQDRBI-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+](C)C[C@H]2CC[N@@H+](C)C2)c1 ZINC000156018700 263039329 /nfs/dbraw/zinc/03/93/29/263039329.db2.gz JBHQBNLFRQDRBI-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cc(O)c(C[N@H+]2C[C@@H](C)[C@H](CC[NH3+])C2)cc1OC ZINC000903977738 626169993 /nfs/dbraw/zinc/16/99/93/626169993.db2.gz XZZKCYSHOYDUNI-VXGBXAGGSA-N 2 1 294.395 1.826 10 10 CDCEMP COc1cccc(C[N@@H+]2CC[C@H]3C[NH2+]C[C@H]3CC2)c1O ZINC000313190563 792095151 /nfs/dbraw/zinc/09/51/51/792095151.db2.gz MCJQFDUUTXJOJS-BETUJISGSA-N 2 1 276.380 1.832 10 10 CDCEMP COc1ccc(O)c([C@@H](C)[N@@H+]2CCC[NH2+]CC2)c1 ZINC000038086842 174097531 /nfs/dbraw/zinc/09/75/31/174097531.db2.gz UXCYSNJQYUBWJK-LLVKDONJSA-N 2 1 250.342 1.757 10 10 CDCEMP COc1ccc(O)c([C@@H](C)[N@H+]2CCC[NH2+]CC2)c1 ZINC000038086842 174097533 /nfs/dbraw/zinc/09/75/33/174097533.db2.gz UXCYSNJQYUBWJK-LLVKDONJSA-N 2 1 250.342 1.757 10 10 CDCEMP CC[N@H+]1CC[C@@H](C[NH2+]Cc2cccc(OC)c2O)C1 ZINC000037644046 521710526 /nfs/dbraw/zinc/71/05/26/521710526.db2.gz OKZWPIJEHJSOSI-LBPRGKRZSA-N 2 1 264.369 1.832 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@]2(O)CC[N@H+](C)C2)cc1 ZINC000835046384 936715230 /nfs/dbraw/zinc/71/52/30/936715230.db2.gz ISDZMQHVUIJTAW-VGOKWCNXSA-N 2 1 289.423 1.422 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@]2(O)CC[N@@H+](C)C2)cc1 ZINC000835046384 936715232 /nfs/dbraw/zinc/71/52/32/936715232.db2.gz ISDZMQHVUIJTAW-VGOKWCNXSA-N 2 1 289.423 1.422 10 10 CDCEMP C[NH2+]C[C@H]1CC[N@H+]([C@@H](C)c2ccc(O)cc2O)C1 ZINC000071141890 176040009 /nfs/dbraw/zinc/04/00/09/176040009.db2.gz GRQAPTLKCOKRSR-WDEREUQCSA-N 2 1 250.342 1.700 10 10 CDCEMP Oc1ccccc1C[NH+]1CCC([N@@H+]2CC[C@@H](O)C2)CC1 ZINC000827699537 823735021 /nfs/dbraw/zinc/73/50/21/823735021.db2.gz IKWUHRRNZZXNTA-OAHLLOKOSA-N 2 1 276.380 1.423 10 10 CDCEMP Oc1ccccc1C[NH+]1CCC([N@H+]2CC[C@@H](O)C2)CC1 ZINC000827699537 823735035 /nfs/dbraw/zinc/73/50/35/823735035.db2.gz IKWUHRRNZZXNTA-OAHLLOKOSA-N 2 1 276.380 1.423 10 10 CDCEMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1ccccc1O)C2 ZINC000903979200 626170501 /nfs/dbraw/zinc/17/05/01/626170501.db2.gz YHZSKCFVQBJVLI-ZENOOKHLSA-N 2 1 290.363 1.105 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@H+](C)C[C@@H](O)C[NH3+])cc1 ZINC000841092244 628774686 /nfs/dbraw/zinc/77/46/86/628774686.db2.gz LRSMEMNLPLAYJX-XVWMLYKFSA-N 2 1 263.385 1.017 10 10 CDCEMP CN(C)c1ccc(/C=C\C[N@@H+](C)C[C@@H](O)C[NH3+])cc1 ZINC000841092244 628774689 /nfs/dbraw/zinc/77/46/89/628774689.db2.gz LRSMEMNLPLAYJX-XVWMLYKFSA-N 2 1 263.385 1.017 10 10 CDCEMP Oc1cc2c(cc1C[N@@H+]1CC[C@]3(C1)CCC[NH2+]C3)OCO2 ZINC000843118041 835606828 /nfs/dbraw/zinc/60/68/28/835606828.db2.gz ZLINCEYKXUBJJW-MRXNPFEDSA-N 2 1 290.363 1.696 10 10 CDCEMP Oc1cc2c(cc1C[N@H+]1CC[C@]3(C1)CCC[NH2+]C3)OCO2 ZINC000843118041 835606831 /nfs/dbraw/zinc/60/68/31/835606831.db2.gz ZLINCEYKXUBJJW-MRXNPFEDSA-N 2 1 290.363 1.696 10 10 CDCEMP C[N@H+](CCC(=O)Nc1ccc(N)cc1)C1CC[NH+](C)CC1 ZINC000022174325 171369524 /nfs/dbraw/zinc/36/95/24/171369524.db2.gz LNRHPIQGZGMISQ-UHFFFAOYSA-N 2 1 290.411 1.623 10 10 CDCEMP C[N@@H+](CCC(=O)Nc1ccc(N)cc1)C1CC[NH+](C)CC1 ZINC000022174325 171369526 /nfs/dbraw/zinc/36/95/26/171369526.db2.gz LNRHPIQGZGMISQ-UHFFFAOYSA-N 2 1 290.411 1.623 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(C)c(C)cc1O ZINC000863646082 836419253 /nfs/dbraw/zinc/41/92/53/836419253.db2.gz ATBUBHJWIBBZCT-UHFFFAOYSA-N 2 1 266.385 1.677 10 10 CDCEMP C[C@H]([NH3+])[C@H](C)[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841078726 626141255 /nfs/dbraw/zinc/14/12/55/626141255.db2.gz HOBMIUWIDXXOGK-STQMWFEESA-N 2 1 263.385 1.349 10 10 CDCEMP C[N@@H+]1CCN(C(=O)C=C2CC[NH2+]CC2)c2ccccc2C1 ZINC000852866399 844911428 /nfs/dbraw/zinc/91/14/28/844911428.db2.gz WMSLXBAAKIUVLT-UHFFFAOYSA-N 2 1 285.391 1.775 10 10 CDCEMP C[N@H+]1CCN(C(=O)C=C2CC[NH2+]CC2)c2ccccc2C1 ZINC000852866399 844911432 /nfs/dbraw/zinc/91/14/32/844911432.db2.gz WMSLXBAAKIUVLT-UHFFFAOYSA-N 2 1 285.391 1.775 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]CCC[NH3+])c1 ZINC000817938696 847353059 /nfs/dbraw/zinc/35/30/59/847353059.db2.gz QGHKHWFQBSCZSE-VIFPVBQESA-N 2 1 252.314 1.178 10 10 CDCEMP C[C@@H]([NH3+])c1ccc(N2CCC[N@@H+](C)CC2)c(F)c1 ZINC000020217770 171080884 /nfs/dbraw/zinc/08/08/84/171080884.db2.gz PXMLEKNNBHXVKV-LLVKDONJSA-N 2 1 251.349 1.987 10 10 CDCEMP C[C@@H]1C[N@@H+](Cc2cc3c(cc2O)OCO3)C[C@H]1CC[NH3+] ZINC000903977186 626170013 /nfs/dbraw/zinc/17/00/13/626170013.db2.gz LBSBHYLKYMQHFX-GHMZBOCLSA-N 2 1 278.352 1.538 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]C[C@@H]2CCCN2C)c1 ZINC000273444828 365496612 /nfs/dbraw/zinc/49/66/12/365496612.db2.gz ZTJGYZUKVCLJPM-AAEUAGOBSA-N 2 1 292.379 1.924 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@@H]2C[NH2+]CCCO2)cc1 ZINC000841086657 628411257 /nfs/dbraw/zinc/41/12/57/628411257.db2.gz PFQKTHSGRDJEIH-MAVJXHJTSA-N 2 1 289.423 1.734 10 10 CDCEMP C[C@@H]1C[C@@H]([NH3+])CC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000846698594 710099725 /nfs/dbraw/zinc/09/97/25/710099725.db2.gz JMPKSRNVYWVVQU-ZBFHGGJFSA-N 2 1 289.423 1.835 10 10 CDCEMP Oc1ccccc1C[NH2+]C1CCC(N2CC[NH2+]CC2)CC1 ZINC000841088273 711667016 /nfs/dbraw/zinc/66/70/16/711667016.db2.gz ZPOQYMFPKFZLGX-UHFFFAOYSA-N 2 1 289.423 1.698 10 10 CDCEMP C[C@H]([NH2+]C1CC[NH+](C)CC1)c1ccc(O)cc1O ZINC000037267139 173077659 /nfs/dbraw/zinc/07/76/59/173077659.db2.gz BWIBPXGLDHLEPU-JTQLQIEISA-N 2 1 250.342 1.843 10 10 CDCEMP Cc1cc(N(C)C)ccc1C[NH2+]CC12CC(C1)C[NH2+]2 ZINC000853246868 927990862 /nfs/dbraw/zinc/99/08/62/927990862.db2.gz VNKYFQMWQGKONF-UHFFFAOYSA-N 2 1 259.397 1.903 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2c(O)cccc2OC)C[C@H]1C[NH3+] ZINC000844905139 931722024 /nfs/dbraw/zinc/72/20/24/931722024.db2.gz IAYOBLJYEDOVPX-IAQYHMDHSA-N 2 1 280.368 1.196 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@@H](C)[C@H](CC[NH3+])C2)c1 ZINC000723919341 896269449 /nfs/dbraw/zinc/26/94/49/896269449.db2.gz LBCZIEXXPSWEFX-VXGBXAGGSA-N 2 1 264.369 1.818 10 10 CDCEMP Cc1cc(O)c(C[N@@H+](C)CCN2CC[NH2+]CC2)c(Cl)c1 ZINC000843051633 937107325 /nfs/dbraw/zinc/10/73/25/937107325.db2.gz APVTXXLVRMGYOG-UHFFFAOYSA-N 2 1 297.830 1.691 10 10 CDCEMP CC[C@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccc(F)cc1O ZINC000925813242 932940897 /nfs/dbraw/zinc/94/08/97/932940897.db2.gz UBMPZXZHIWTMTH-HNNXBMFYSA-N 2 1 295.402 1.995 10 10 CDCEMP Cc1ccc(O)c([C@@H](C)[N@@H+](C)CC(=O)N2CC[NH2+]CC2)c1 ZINC000038031125 174025141 /nfs/dbraw/zinc/02/51/41/174025141.db2.gz POZBIAGFQAKNFD-CYBMUJFWSA-N 2 1 291.395 1.125 10 10 CDCEMP COc1cccc(O)c1C[NH2+]C[C@@H]1C[NH2+]CCC1(F)F ZINC000903955220 626166661 /nfs/dbraw/zinc/16/66/61/626166661.db2.gz NGGJFEYEHVUVHX-JTQLQIEISA-N 2 1 286.322 1.735 10 10 CDCEMP [NH3+]C1(C[NH2+]Cc2ccc3c(c2)CCO3)CCOCC1 ZINC000863481201 686797983 /nfs/dbraw/zinc/79/79/83/686797983.db2.gz BWMJTVZNPYQUFV-UHFFFAOYSA-N 2 1 262.353 1.219 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H](C[NH3+])[C@H](OCC)C2)c1O ZINC000405594345 940991762 /nfs/dbraw/zinc/99/17/62/940991762.db2.gz NNILFQZWUOYXMM-UKRRQHHQSA-N 2 1 294.395 1.587 10 10 CDCEMP COc1ccc(O)c(C[N@@H+](C)C[C@@H]2CC[NH+](C)C2)c1 ZINC000156018822 361702151 /nfs/dbraw/zinc/70/21/51/361702151.db2.gz JBHQBNLFRQDRBI-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+](C)C[C@@H]2CC[N@H+](C)C2)c1 ZINC000156018822 361702153 /nfs/dbraw/zinc/70/21/53/361702153.db2.gz JBHQBNLFRQDRBI-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1ccc(O)c(C[NH+](C)C[C@@H]2CC[N@@H+](C)C2)c1 ZINC000156018822 361702157 /nfs/dbraw/zinc/70/21/57/361702157.db2.gz JBHQBNLFRQDRBI-GFCCVEGCSA-N 2 1 264.369 1.784 10 10 CDCEMP CCOc1ccc(O)c(C[NH+]2CCC([NH2+]C)CC2)c1 ZINC000843049807 937107135 /nfs/dbraw/zinc/10/71/35/937107135.db2.gz VXEIVGLFSRDWJP-UHFFFAOYSA-N 2 1 264.369 1.975 10 10 CDCEMP C[NH+](Cc1cccc(F)c1[O-])C[C@@H]1CC[N@@H+](C)C1 ZINC000160236406 264237323 /nfs/dbraw/zinc/23/73/23/264237323.db2.gz VWLFKJLEMZMUQF-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP CN1CC[C@@H](C[N@H+](C)Cc2cccc(F)c2[O-])C1 ZINC000160236406 264237325 /nfs/dbraw/zinc/23/73/25/264237325.db2.gz VWLFKJLEMZMUQF-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP CN1CC[C@@H](C[N@@H+](C)Cc2cccc(F)c2[O-])C1 ZINC000160236406 264237328 /nfs/dbraw/zinc/23/73/28/264237328.db2.gz VWLFKJLEMZMUQF-LLVKDONJSA-N 2 1 252.333 1.915 10 10 CDCEMP C[C@H]([NH2+]CCN1CCC([NH3+])CC1)c1ccc(F)cc1O ZINC000925813031 695254563 /nfs/dbraw/zinc/25/45/63/695254563.db2.gz RAHBQERWYUZMJX-NSHDSACASA-N 2 1 281.375 1.605 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cc(OC)ccc2O)C[C@H]1C[NH3+] ZINC000405455450 940989351 /nfs/dbraw/zinc/98/93/51/940989351.db2.gz PLENSDYHHLUXHG-IUODEOHRSA-N 2 1 280.368 1.196 10 10 CDCEMP COc1cccc(C[N@@H+](C)C[C@H]2CC[NH+](C)C2)c1O ZINC000156019426 361702233 /nfs/dbraw/zinc/70/22/33/361702233.db2.gz KOWPVKKPGIKKRT-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cccc(C[NH+](C)C[C@H]2CC[N@H+](C)C2)c1O ZINC000156019426 361702235 /nfs/dbraw/zinc/70/22/35/361702235.db2.gz KOWPVKKPGIKKRT-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cccc(C[NH+](C)C[C@H]2CC[N@@H+](C)C2)c1O ZINC000156019426 361702237 /nfs/dbraw/zinc/70/22/37/361702237.db2.gz KOWPVKKPGIKKRT-LBPRGKRZSA-N 2 1 264.369 1.784 10 10 CDCEMP COc1cc(O)c(C[N@H+]2C[C@@H](C)[C@](C)(C[NH3+])C2)cc1OC ZINC000841090008 628677018 /nfs/dbraw/zinc/67/70/18/628677018.db2.gz CZRLVRTUAKPYHA-BDJLRTHQSA-N 2 1 294.395 1.826 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@@H]2C[NH2+]CCCO2)c1O ZINC000841085421 726289449 /nfs/dbraw/zinc/28/94/49/726289449.db2.gz BVAKIOCFTPSRRW-ZDUSSCGKSA-N 2 1 284.787 1.822 10 10 CDCEMP [O-]c1c(F)cccc1C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000843126292 726375944 /nfs/dbraw/zinc/37/59/44/726375944.db2.gz HWOCNMLNJRKSRC-TXEJJXNPSA-N 2 1 264.344 1.963 10 10 CDCEMP Oc1c(F)cccc1C[N@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000843126292 726375946 /nfs/dbraw/zinc/37/59/46/726375946.db2.gz HWOCNMLNJRKSRC-TXEJJXNPSA-N 2 1 264.344 1.963 10 10 CDCEMP Oc1c(F)cccc1C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1 ZINC000843126292 726375949 /nfs/dbraw/zinc/37/59/49/726375949.db2.gz HWOCNMLNJRKSRC-TXEJJXNPSA-N 2 1 264.344 1.963 10 10 CDCEMP CCOc1ccc(O)c(C[N@H+]2C[C@@H](C[NH3+])[C@H](OCC)C2)c1 ZINC000844906602 726856133 /nfs/dbraw/zinc/85/61/33/726856133.db2.gz VARMDEFVNIOPOI-CZUORRHYSA-N 2 1 294.395 1.587 10 10 CDCEMP COC[C@H](CCC[NH3+])NC[C@@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817941859 930638652 /nfs/dbraw/zinc/63/86/52/930638652.db2.gz LHGRZEIROGRUSC-GOEBONIOSA-N 2 1 294.443 1.096 10 10 CDCEMP C[N@H+](Cc1cc2c(cc1O)OCO2)C[C@@H]1CC[NH+](C)C1 ZINC000156020531 361702247 /nfs/dbraw/zinc/70/22/47/361702247.db2.gz ZTEAVQFRMNORGB-LLVKDONJSA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH+](Cc1cc2c(cc1O)OCO2)C[C@@H]1CC[N@H+](C)C1 ZINC000156020531 361702248 /nfs/dbraw/zinc/70/22/48/361702248.db2.gz ZTEAVQFRMNORGB-LLVKDONJSA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH+](Cc1cc2c(cc1O)OCO2)C[C@@H]1CC[N@@H+](C)C1 ZINC000156020531 361702250 /nfs/dbraw/zinc/70/22/50/361702250.db2.gz ZTEAVQFRMNORGB-LLVKDONJSA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1ccc(N(C)C)c(C)c1 ZINC000923401444 729055656 /nfs/dbraw/zinc/05/56/56/729055656.db2.gz MTKUPJPGCQPYML-UHFFFAOYSA-N 2 1 279.428 1.729 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@H]3C[NH2+]C[C@]3(C)C2)c1O ZINC000703537985 729315942 /nfs/dbraw/zinc/31/59/42/729315942.db2.gz FDKMKKZAWSSLCR-SWLSCSKDSA-N 2 1 262.353 1.442 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@H]2CC[NH2+]C[C@H]2C)c1 ZINC000817970926 729369492 /nfs/dbraw/zinc/36/94/92/729369492.db2.gz HSICWOMTVLOUHM-SUNKGSAMSA-N 2 1 292.379 1.827 10 10 CDCEMP C[NH2+]C[C@H]1CC[N@H+]([C@H](C)c2ccc(O)cc2O)C1 ZINC000071141892 176040157 /nfs/dbraw/zinc/04/01/57/176040157.db2.gz GRQAPTLKCOKRSR-GHMZBOCLSA-N 2 1 250.342 1.700 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+]2CCCO[C@@H](C[NH3+])C2)cc1 ZINC000841101272 618682860 /nfs/dbraw/zinc/68/28/60/618682860.db2.gz VBCOEIRWTQZYLV-RCFWFJCLSA-N 2 1 289.423 1.815 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@H+]2CCCO[C@@H](C[NH3+])C2)cc1 ZINC000841101272 618682865 /nfs/dbraw/zinc/68/28/65/618682865.db2.gz VBCOEIRWTQZYLV-RCFWFJCLSA-N 2 1 289.423 1.815 10 10 CDCEMP C[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccccc1O ZINC000183441662 391264539 /nfs/dbraw/zinc/26/45/39/391264539.db2.gz QYCWNUQJWAQFDP-KBPBESRZSA-N 2 1 278.396 1.890 10 10 CDCEMP C[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccccc1O ZINC000183441709 391264560 /nfs/dbraw/zinc/26/45/60/391264560.db2.gz QYCWNUQJWAQFDP-ZIAGYGMSSA-N 2 1 278.396 1.890 10 10 CDCEMP C[C@@H]1C[N@@H+](C)C[C@H]1NC[C@H]([NH3+])c1ccc(N(C)C)cc1 ZINC000817942180 746069913 /nfs/dbraw/zinc/06/99/13/746069913.db2.gz MRGOPGXMDLRGSB-UHOFOFEASA-N 2 1 276.428 1.292 10 10 CDCEMP C[NH+]1CCC2(CC1)C[N@@H+](Cc1cc(F)ccc1O)CCO2 ZINC000843431306 746104760 /nfs/dbraw/zinc/10/47/60/746104760.db2.gz AIZGRMVXPMHDNG-UHFFFAOYSA-N 2 1 294.370 1.828 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+]C[C@@](C)(O)C[NH+](C)C)cc1 ZINC000835040368 748190717 /nfs/dbraw/zinc/19/07/17/748190717.db2.gz BUAFUFKIMPTKEH-DKRLNXSXSA-N 2 1 291.439 1.668 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1ccc(N2CCCC2)cc1 ZINC001261836676 946293947 /nfs/dbraw/zinc/29/39/47/946293947.db2.gz IQUIOAROKUXGEA-UHFFFAOYSA-N 2 1 291.439 1.955 10 10 CDCEMP CC[N@H+]1CC[C@@H](C[NH2+]Cc2cc(F)ccc2O)C1 ZINC000226585260 262379400 /nfs/dbraw/zinc/37/94/00/262379400.db2.gz DXSRNAYUOKRLON-NSHDSACASA-N 2 1 252.333 1.963 10 10 CDCEMP CC[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccccc3O)C2)CC1 ZINC000179570837 329209772 /nfs/dbraw/zinc/20/97/72/329209772.db2.gz KRKJZZOXNINQCL-INIZCTEOSA-N 2 1 289.423 1.604 10 10 CDCEMP COc1cc(Cl)cc(C[NH2+][C@H](C)[C@@H](C)[NH3+])c1O ZINC000841077085 754027283 /nfs/dbraw/zinc/02/72/83/754027283.db2.gz YWRLMHQTVBQNOO-HTQZYQBOSA-N 2 1 258.749 1.880 10 10 CDCEMP CC(C)(C)[C@@H](C[NH3+])[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000841087698 755688769 /nfs/dbraw/zinc/68/87/69/755688769.db2.gz QVKGBKSEWSLQLP-MRXNPFEDSA-N 2 1 291.439 1.986 10 10 CDCEMP COc1ccc(O)c([C@@H](C)[NH2+]CC23CC(C2)C[NH2+]3)c1 ZINC000854227030 756491939 /nfs/dbraw/zinc/49/19/39/756491939.db2.gz KPPOATBYNPAYEA-RWWNRMGGSA-N 2 1 262.353 1.803 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cccc(OC)c1O ZINC000706944499 756504982 /nfs/dbraw/zinc/50/49/82/756504982.db2.gz NODGSLAUHSWJOF-UHFFFAOYSA-N 2 1 268.357 1.069 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]CCOCCC[NH3+])c1 ZINC000863545736 769888672 /nfs/dbraw/zinc/88/86/72/769888672.db2.gz HAWLMXOXUPILBL-LLVKDONJSA-N 2 1 296.367 1.195 10 10 CDCEMP COc1ccc(N2CC[C@H]([NH2+]C3CC[NH+](C)CC3)C2)cc1 ZINC000850345955 772834540 /nfs/dbraw/zinc/83/45/40/772834540.db2.gz OVWJRLAHUIFGKK-HNNXBMFYSA-N 2 1 289.423 1.958 10 10 CDCEMP C[N@@H+](CCOc1ccc(N)cc1)C[C@H]1CC[NH+](C)C1 ZINC000071187772 176062306 /nfs/dbraw/zinc/06/23/06/176062306.db2.gz ZSEZQRDQJCIALS-ZDUSSCGKSA-N 2 1 263.385 1.531 10 10 CDCEMP C[NH+](CCOc1ccc(N)cc1)C[C@H]1CC[N@H+](C)C1 ZINC000071187772 176062308 /nfs/dbraw/zinc/06/23/08/176062308.db2.gz ZSEZQRDQJCIALS-ZDUSSCGKSA-N 2 1 263.385 1.531 10 10 CDCEMP C[NH+](CCOc1ccc(N)cc1)C[C@H]1CC[N@@H+](C)C1 ZINC000071187772 176062309 /nfs/dbraw/zinc/06/23/09/176062309.db2.gz ZSEZQRDQJCIALS-ZDUSSCGKSA-N 2 1 263.385 1.531 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]CCC2(C[NH3+])CC2)c1 ZINC000844919612 775684842 /nfs/dbraw/zinc/68/48/42/775684842.db2.gz GPZNQJAYPIZZBG-LLVKDONJSA-N 2 1 292.379 1.958 10 10 CDCEMP C[NH2+]C[C@H]1CC[N@@H+](Cc2ccc3c(c2)CCN3C)C1 ZINC000071142531 176040145 /nfs/dbraw/zinc/04/01/45/176040145.db2.gz HIXXQJRAKPLIHO-CQSZACIVSA-N 2 1 259.397 1.720 10 10 CDCEMP CCC[N@H+](Cc1ccccc1O)C[C@H]1CC2(C[NH2+]C2)CO1 ZINC000923310306 781683131 /nfs/dbraw/zinc/68/31/31/781683131.db2.gz DYTJCFXNYQMAFQ-OAHLLOKOSA-N 2 1 290.407 1.983 10 10 CDCEMP CC[N@H+]1CC[C@H](C[NH2+]Cc2cc(F)ccc2O)C1 ZINC000226585265 359702659 /nfs/dbraw/zinc/70/26/59/359702659.db2.gz DXSRNAYUOKRLON-LLVKDONJSA-N 2 1 252.333 1.963 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@@]2(O)CC[N@@H+](C)C2)c1O ZINC000762791342 576672724 /nfs/dbraw/zinc/67/27/24/576672724.db2.gz QMBOZBYJFDFQNK-AWEZNQCLSA-N 2 1 284.787 1.510 10 10 CDCEMP Cc1cc(Cl)cc(C[NH2+]C[C@@]2(O)CC[N@H+](C)C2)c1O ZINC000762791342 576672725 /nfs/dbraw/zinc/67/27/25/576672725.db2.gz QMBOZBYJFDFQNK-AWEZNQCLSA-N 2 1 284.787 1.510 10 10 CDCEMP COc1ccc(O)c(C[NH+]2CCC3(CC[NH2+]3)CC2)c1 ZINC000817864722 930615288 /nfs/dbraw/zinc/61/52/88/930615288.db2.gz AXOQIDNWVCPABZ-UHFFFAOYSA-N 2 1 262.353 1.729 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2cc(C)c(C)cc2O)C[C@H]1C[NH3+] ZINC000844906325 931721801 /nfs/dbraw/zinc/72/18/01/931721801.db2.gz RSLBMJVQKLECPD-GDBMZVCRSA-N 2 1 278.396 1.805 10 10 CDCEMP COc1ccc(O)c(C[N@@H+](C)[C@H]2CCC[NH2+]CC2)c1 ZINC000231456605 787884355 /nfs/dbraw/zinc/88/43/55/787884355.db2.gz JIDXQZWTDNANBJ-ZDUSSCGKSA-N 2 1 264.369 1.975 10 10 CDCEMP Cc1ccc(O)c(C[NH+]2CCC([N@@H+]3CC[C@@H](O)C3)CC2)c1 ZINC000827700484 936604583 /nfs/dbraw/zinc/60/45/83/936604583.db2.gz UZBXEMFRCATQJR-MRXNPFEDSA-N 2 1 290.407 1.732 10 10 CDCEMP Cc1ccc(O)c(C[NH+]2CCC([N@H+]3CC[C@@H](O)C3)CC2)c1 ZINC000827700484 936604584 /nfs/dbraw/zinc/60/45/84/936604584.db2.gz UZBXEMFRCATQJR-MRXNPFEDSA-N 2 1 290.407 1.732 10 10 CDCEMP C[N@H+]1CC=C(C[NH2+]Cc2cccc(F)c2O)CC1 ZINC000272674270 371118535 /nfs/dbraw/zinc/11/85/35/371118535.db2.gz UIJPNRYCNHZZIS-UHFFFAOYSA-N 2 1 250.317 1.883 10 10 CDCEMP C[N@@H+]1CC=C(C[NH2+]Cc2cccc(F)c2O)CC1 ZINC000272674270 371118540 /nfs/dbraw/zinc/11/85/40/371118540.db2.gz UIJPNRYCNHZZIS-UHFFFAOYSA-N 2 1 250.317 1.883 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027811 791398220 /nfs/dbraw/zinc/39/82/20/791398220.db2.gz DDUCZKLRLGRTAA-HFZJXRFXSA-N 2 1 271.408 1.917 10 10 CDCEMP c1cc(N2CCOCC2)ccc1C[NH2+]CCC[NH+]1CCC1 ZINC000767155064 576163490 /nfs/dbraw/zinc/16/34/90/576163490.db2.gz JSPMWTLUXKLGPF-UHFFFAOYSA-N 2 1 289.423 1.709 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000835027814 796936627 /nfs/dbraw/zinc/93/66/27/796936627.db2.gz DDUCZKLRLGRTAA-PIGHNIFASA-N 2 1 271.408 1.917 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]C[C@@H]2C[NH2+]C[C@H]2C)c1 ZINC000925787710 798059784 /nfs/dbraw/zinc/05/97/84/798059784.db2.gz ZXHHQQCXNZOHQR-WZRBSPASSA-N 2 1 292.379 1.685 10 10 CDCEMP C[NH2+]CCOCC[N@@H+](C)Cc1cc(F)ccc1O ZINC000706629313 923077097 /nfs/dbraw/zinc/07/70/97/923077097.db2.gz RAUMRZMMWXCNAB-UHFFFAOYSA-N 2 1 256.321 1.199 10 10 CDCEMP COc1cc(O)c(C[NH+]2CCC3(CC[NH2+]3)CC2)cc1OC ZINC000817866030 930615078 /nfs/dbraw/zinc/61/50/78/930615078.db2.gz SZSSOJMNXVMXIR-UHFFFAOYSA-N 2 1 292.379 1.737 10 10 CDCEMP CC[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3O)C2)CC1 ZINC000179570829 329209709 /nfs/dbraw/zinc/20/97/09/329209709.db2.gz KRKJZZOXNINQCL-MRXNPFEDSA-N 2 1 289.423 1.604 10 10 CDCEMP CN(C)c1ccc(C[NH2+]CC2([NH3+])CCOCC2)cc1F ZINC000863482340 812828347 /nfs/dbraw/zinc/82/83/47/812828347.db2.gz YPIRWQYLMIRZCQ-UHFFFAOYSA-N 2 1 281.375 1.489 10 10 CDCEMP COc1cccc(C[N@H+]2C[C@@H](C)[C@@H](C[NH3+])C2)c1O ZINC000708834655 816892873 /nfs/dbraw/zinc/89/28/73/816892873.db2.gz GTAODPUFOXUVQT-PWSUYJOCSA-N 2 1 250.342 1.427 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+][C@@H]2[C@H]3C[NH2+]C[C@H]32)cc1 ZINC000841081729 817331847 /nfs/dbraw/zinc/33/18/47/817331847.db2.gz XPUSHMDFIIOYIU-QQYKLGAXSA-N 2 1 257.381 1.573 10 10 CDCEMP CN(C)c1ccc(/C=C\C[NH2+]C[C@](C)(O)C[NH+](C)C)cc1 ZINC000835040375 817369821 /nfs/dbraw/zinc/36/98/21/817369821.db2.gz BUAFUFKIMPTKEH-TUYSUELWSA-N 2 1 291.439 1.668 10 10 CDCEMP C[N@H+]1CCCN(c2c(F)cc(C[NH3+])cc2F)CC1 ZINC000062709802 523812092 /nfs/dbraw/zinc/81/20/92/523812092.db2.gz ODYYHQAFBZIYBF-UHFFFAOYSA-N 2 1 255.312 1.565 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)c1O ZINC000380782414 819034561 /nfs/dbraw/zinc/03/45/61/819034561.db2.gz UTKOWKICLSKQPA-IACUBPJLSA-N 2 1 276.380 1.960 10 10 CDCEMP CN(C)c1ccc(/C=C/C[N@@H+](C)CCOCC[NH3+])cc1 ZINC000863652192 929585297 /nfs/dbraw/zinc/58/52/97/929585297.db2.gz PILMJDWBVXFOBU-SNAWJCMRSA-N 2 1 277.412 1.673 10 10 CDCEMP [NH3+]C[C@H]1C[N@@H+](Cc2ccccc2O)C[C@H]1C(F)(F)F ZINC000720855374 935257794 /nfs/dbraw/zinc/25/77/94/935257794.db2.gz CWKYJQZIFRYXET-WDEREUQCSA-N 2 1 274.286 1.961 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]C[C@@H]2CCCN2C)c1 ZINC000273445955 365496536 /nfs/dbraw/zinc/49/65/36/365496536.db2.gz ZTJGYZUKVCLJPM-YPMHNXCESA-N 2 1 292.379 1.924 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]C[C@@H]2CC[C@H]([NH3+])C2)c1 ZINC000925881784 822650035 /nfs/dbraw/zinc/65/00/35/822650035.db2.gz GQIZCLYKERECOP-LOWVWBTDSA-N 2 1 292.379 1.957 10 10 CDCEMP C[C@@H]1[NH2+]CC[C@H]1NCc1ccc(N2CCN(C)CC2)cc1 ZINC000863487180 822662488 /nfs/dbraw/zinc/66/24/88/822662488.db2.gz KGRSKAYOSXEGBE-WMLDXEAASA-N 3 1 288.439 1.278 10 10 CDCEMP CCOc1cccc(C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)c1O ZINC000380782419 825206797 /nfs/dbraw/zinc/20/67/97/825206797.db2.gz UTKOWKICLSKQPA-YUTCNCBUSA-N 2 1 276.380 1.960 10 10 CDCEMP COc1ccc(O)c(C[N@H+]2C[C@H](C)[C@@H](C[NH3+])C2)c1 ZINC000708834491 825615997 /nfs/dbraw/zinc/61/59/97/825615997.db2.gz DPGTZBUGPWZZBP-JQWIXIFHSA-N 2 1 250.342 1.427 10 10 CDCEMP CCOc1ccc(O)c(C[NH2+]CC23CC(C2)C[NH2+]3)c1 ZINC000853246885 826897853 /nfs/dbraw/zinc/89/78/53/826897853.db2.gz VVGUSSCHJOABNN-UHFFFAOYSA-N 2 1 262.353 1.633 10 10 CDCEMP CN(C)c1ccc(/C=C/C[NH2+][C@@H]2[C@H]3C[NH2+]C[C@H]32)cc1 ZINC000841081728 828013600 /nfs/dbraw/zinc/01/36/00/828013600.db2.gz XPUSHMDFIIOYIU-LBELMTKXSA-N 2 1 257.381 1.573 10 10 CDCEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccccc2O)CC1 ZINC000179571975 391212054 /nfs/dbraw/zinc/21/20/54/391212054.db2.gz IDAXWVHLLPMQJX-CQSZACIVSA-N 2 1 292.423 1.917 10 10 CDCEMP CC[NH+]1CCN(c2c(F)cc(C[NH2+]C)cc2F)CC1 ZINC000062709709 521696846 /nfs/dbraw/zinc/69/68/46/521696846.db2.gz XSDIVRFMKJGWHH-UHFFFAOYSA-N 2 1 269.339 1.826 10 10 CDCEMP C[NH2+]C[C@@H]1CC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843051795 830319685 /nfs/dbraw/zinc/31/96/85/830319685.db2.gz FGQWFRAWHIHFNB-INIZCTEOSA-N 2 1 289.423 1.565 10 10 CDCEMP C[C@@H]([NH2+]Cc1cccc(Br)c1[O-])[C@H](C)N ZINC000841080122 832852419 /nfs/dbraw/zinc/85/24/19/832852419.db2.gz NFZOHAGRIDASHO-JGVFFNPUSA-N 2 1 273.174 1.980 10 10 CDCEMP COc1cc(O)c(C[NH2+][C@H](C)[C@@H](C)[NH3+])cc1OC ZINC000841076821 625981178 /nfs/dbraw/zinc/98/11/78/625981178.db2.gz QLUZIXZQXCQANE-RKDXNWHRSA-N 2 1 254.330 1.235 10 10 CDCEMP C[N@H+](Cc1ccccc1O)C[C@@H]1CC2(C[NH2+]C2)CO1 ZINC000923305796 837099812 /nfs/dbraw/zinc/09/98/12/837099812.db2.gz GBLMLDQQYMYINF-ZDUSSCGKSA-N 2 1 262.353 1.203 10 10 CDCEMP C[NH2+]CCOCC[NH2+][C@@H](C)c1ccc(F)cc1O ZINC000863544394 839368924 /nfs/dbraw/zinc/36/89/24/839368924.db2.gz SNWCWQDSWHSFID-JTQLQIEISA-N 2 1 256.321 1.418 10 10 CDCEMP C[C@]12C[NH2+]C[C@@]1(C)C[N@H+](Cc1cc3c(cc1O)OCO3)C2 ZINC000863649651 842518952 /nfs/dbraw/zinc/51/89/52/842518952.db2.gz CKDWYYCHVUFTKZ-IYBDPMFKSA-N 2 1 290.363 1.552 10 10 CDCEMP C[C@]12C[NH2+]C[C@@]1(C)C[N@@H+](Cc1cc3c(cc1O)OCO3)C2 ZINC000863649651 842519007 /nfs/dbraw/zinc/51/90/07/842519007.db2.gz CKDWYYCHVUFTKZ-IYBDPMFKSA-N 2 1 290.363 1.552 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]CCC[NH3+])c1 ZINC000817938695 842695979 /nfs/dbraw/zinc/69/59/79/842695979.db2.gz QGHKHWFQBSCZSE-SECBINFHSA-N 2 1 252.314 1.178 10 10 CDCEMP C[N@@H+](Cc1cc2c(cc1O)OCO2)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000843047082 937106144 /nfs/dbraw/zinc/10/61/44/937106144.db2.gz NRACNCJDBAYEFE-FUNVUKJBSA-N 2 1 290.363 1.836 10 10 CDCEMP CCO[C@@H]1C[N@H+](Cc2c(O)cccc2Cl)C[C@H]1C[NH3+] ZINC000405339631 940982245 /nfs/dbraw/zinc/98/22/45/940982245.db2.gz MBWZQJKMGYOKAH-QMTHXVAHSA-N 2 1 284.787 1.841 10 10 CDCEMP CCO[C@@H]1C[N@@H+](Cc2c(O)cccc2Cl)C[C@H]1C[NH3+] ZINC000405339631 940982249 /nfs/dbraw/zinc/98/22/49/940982249.db2.gz MBWZQJKMGYOKAH-QMTHXVAHSA-N 2 1 284.787 1.841 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000843117323 846754731 /nfs/dbraw/zinc/75/47/31/846754731.db2.gz ONULQVSLMBJJDV-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP CC[N@H+]1CC[C@@H](C[NH2+]Cc2cc3c(cc2O)OCO3)C1 ZINC000042880153 521710413 /nfs/dbraw/zinc/71/04/13/521710413.db2.gz IRPMORAAYRAMGU-NSHDSACASA-N 2 1 278.352 1.552 10 10 CDCEMP CCOc1cccc(C[N@@H+](C)CCOCC[NH2+]C)c1O ZINC000706674500 697809349 /nfs/dbraw/zinc/80/93/49/697809349.db2.gz KWQLINSCVLUNFI-UHFFFAOYSA-N 2 1 282.384 1.459 10 10 CDCEMP COc1cc(O)c(C[NH2+][C@H](C)[C@H](C)[NH3+])cc1OC ZINC000841076819 625981190 /nfs/dbraw/zinc/98/11/90/625981190.db2.gz QLUZIXZQXCQANE-DTWKUNHWSA-N 2 1 254.330 1.235 10 10 CDCEMP Cc1cc(Cl)cc(C[N@@H+](C)C[C@H](O)C[NH3+])c1O ZINC000841093101 711791412 /nfs/dbraw/zinc/79/14/12/711791412.db2.gz QRYYVPKURPVYAV-LLVKDONJSA-N 2 1 258.749 1.105 10 10 CDCEMP C[N@H+](Cc1cc2c(cc1O)OCO2)C[C@H]1CC[NH+](C)C1 ZINC000156020417 361702107 /nfs/dbraw/zinc/70/21/07/361702107.db2.gz ZTEAVQFRMNORGB-NSHDSACASA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH+](Cc1cc2c(cc1O)OCO2)C[C@H]1CC[N@H+](C)C1 ZINC000156020417 361702112 /nfs/dbraw/zinc/70/21/12/361702112.db2.gz ZTEAVQFRMNORGB-NSHDSACASA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH+](Cc1cc2c(cc1O)OCO2)C[C@H]1CC[N@@H+](C)C1 ZINC000156020417 361702114 /nfs/dbraw/zinc/70/21/14/361702114.db2.gz ZTEAVQFRMNORGB-NSHDSACASA-N 2 1 278.352 1.504 10 10 CDCEMP C[NH+]1CCN(c2ccc(C[N@H+]3C[C@H]4C[C@@]4(O)C3)cc2)CC1 ZINC000895653510 619790690 /nfs/dbraw/zinc/79/06/90/619790690.db2.gz MMNBULHSBJRALD-NVXWUHKLSA-N 2 1 287.407 1.005 10 10 CDCEMP C[C@@H]1C[N@@H+](Cc2cc(F)ccc2O)C[C@@]1(C)C[NH3+] ZINC000311128621 712166985 /nfs/dbraw/zinc/16/69/85/712166985.db2.gz IRLAVKOOBAORQA-QMTHXVAHSA-N 2 1 252.333 1.948 10 10 CDCEMP COC(=O)c1ccc(O)c([C@H](C)[NH2+]CCC2(C[NH3+])CC2)c1 ZINC000844919613 931728611 /nfs/dbraw/zinc/72/86/11/931728611.db2.gz GPZNQJAYPIZZBG-NSHDSACASA-N 2 1 292.379 1.958 10 10 CDCEMP C[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@H](C[NH3+])C1CC1 ZINC000923358357 923769550 /nfs/dbraw/zinc/76/95/50/923769550.db2.gz ZBKWFHVZVZGAPX-QGZVFWFLSA-N 2 1 289.423 1.692 10 10 CDCEMP C[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@H](C[NH3+])C1CC1 ZINC000923358357 923769565 /nfs/dbraw/zinc/76/95/65/923769565.db2.gz ZBKWFHVZVZGAPX-QGZVFWFLSA-N 2 1 289.423 1.692 10 10 CDCEMP COc1cccc(O)c1C[N@H+]1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000843124226 937115308 /nfs/dbraw/zinc/11/53/08/937115308.db2.gz WHKYDJYWGZHABI-INIZCTEOSA-N 2 1 276.380 1.976 10 10 CDCEMP COC(=O)c1ccc(O)c([C@@H](C)[NH2+]C[C@@H]2CC[C@H]([NH3+])C2)c1 ZINC000925881785 617963818 /nfs/dbraw/zinc/96/38/18/617963818.db2.gz GQIZCLYKERECOP-WZRBSPASSA-N 2 1 292.379 1.957 10 10 CDCEMP COc1c(O)c(C[NH2+][C@H]2CC[NH2+]C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000841065559 618679914 /nfs/dbraw/zinc/67/99/14/618679914.db2.gz ZYWNAVPHCWLDOG-ONGXEEELSA-N 2 1 295.339 1.397 10 10 CDCEMP