smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000105064904 186039543 /nfs/dbraw/zinc/03/95/43/186039543.db2.gz MLUVBTVZBQDXFW-LLVKDONJSA-N 2 2 267.333 -0.487 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000105064904 186039544 /nfs/dbraw/zinc/03/95/44/186039544.db2.gz MLUVBTVZBQDXFW-LLVKDONJSA-N 2 2 267.333 -0.487 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)N2CC[NH+](C3CC3)CC2)C1 ZINC000105279279 186049921 /nfs/dbraw/zinc/04/99/21/186049921.db2.gz ZWVXNEBIVWGXHB-CYBMUJFWSA-N 2 2 282.388 -0.193 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)N2CC[NH+](C3CC3)CC2)C1 ZINC000105279279 186049922 /nfs/dbraw/zinc/04/99/22/186049922.db2.gz ZWVXNEBIVWGXHB-CYBMUJFWSA-N 2 2 282.388 -0.193 10 0 CBAELP CN(C)c1[nH+]cc(C[NH2+]C[C@@H]2CN(C)CCO2)n1C ZINC000091667560 180223588 /nfs/dbraw/zinc/22/35/88/180223588.db2.gz UFHMOJWORMTFAK-GFCCVEGCSA-N 2 2 267.377 -0.094 10 0 CBAELP CCC[C@H](C(=O)NC[C@H](O)C[NH+]1CCOCC1)[NH+](C)C ZINC000135573952 282721114 /nfs/dbraw/zinc/72/11/14/282721114.db2.gz TXSQZNYEHKSEQW-QWHCGFSZSA-N 2 2 287.404 -0.474 10 0 CBAELP [NH3+]C[C@@H](O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026509404 351366890 /nfs/dbraw/zinc/36/68/90/351366890.db2.gz ZQZASHCHWNYDFO-CYBMUJFWSA-N 2 2 293.367 -0.148 10 0 CBAELP [NH3+]C[C@@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000026509404 351366894 /nfs/dbraw/zinc/36/68/94/351366894.db2.gz ZQZASHCHWNYDFO-CYBMUJFWSA-N 2 2 293.367 -0.148 10 0 CBAELP O=C(C[C@H]1CCC[NH2+]C1)NCC[NH+]1CCOCC1 ZINC000054290312 351533731 /nfs/dbraw/zinc/53/37/31/351533731.db2.gz YBCGOJYKJQGPNH-GFCCVEGCSA-N 2 2 255.362 -0.176 10 0 CBAELP CCn1cncc1[C@H]1[NH2+][C@](CO)(CCO)[C@H]2C[N@H+](C)C[C@H]21 ZINC000065384038 351589372 /nfs/dbraw/zinc/58/93/72/351589372.db2.gz SOYSLOARPGSWCT-DHMWGJHJSA-N 2 2 294.399 -0.161 10 0 CBAELP CCn1cncc1[C@H]1[NH2+][C@](CO)(CCO)[C@H]2C[N@@H+](C)C[C@H]21 ZINC000065384038 351589377 /nfs/dbraw/zinc/58/93/77/351589377.db2.gz SOYSLOARPGSWCT-DHMWGJHJSA-N 2 2 294.399 -0.161 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)C[C@@H]2CCC[NH2+]C2)C1 ZINC000091669227 351746068 /nfs/dbraw/zinc/74/60/68/351746068.db2.gz YJFHFQJTWBALTC-RYUDHWBXSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)C[C@@H]2CCC[NH2+]C2)C1 ZINC000091669227 351746072 /nfs/dbraw/zinc/74/60/72/351746072.db2.gz YJFHFQJTWBALTC-RYUDHWBXSA-N 2 2 255.362 -0.177 10 0 CBAELP C[NH+](C)C1CC[NH+](C[C@H](O)CN2CCCC2=O)CC1 ZINC000111683600 351804828 /nfs/dbraw/zinc/80/48/28/351804828.db2.gz YSVMYYFDZBABKA-ZDUSSCGKSA-N 2 2 269.389 -0.004 10 0 CBAELP Cc1c(C[N@H+](C)CC(=O)N2CC[NH2+]CC2)cnn1C ZINC000093651336 351761293 /nfs/dbraw/zinc/76/12/93/351761293.db2.gz MJMKZSKIVLGNNR-UHFFFAOYSA-N 2 2 265.361 -0.408 10 0 CBAELP Cc1c(C[N@@H+](C)CC(=O)N2CC[NH2+]CC2)cnn1C ZINC000093651336 351761299 /nfs/dbraw/zinc/76/12/99/351761299.db2.gz MJMKZSKIVLGNNR-UHFFFAOYSA-N 2 2 265.361 -0.408 10 0 CBAELP CC(C)[N@H+](C)CC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000128062509 351865504 /nfs/dbraw/zinc/86/55/04/351865504.db2.gz XLDUTZIGVTYERX-LBPRGKRZSA-N 2 2 273.377 -0.864 10 0 CBAELP CC(C)[N@@H+](C)CC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000128062509 351865505 /nfs/dbraw/zinc/86/55/05/351865505.db2.gz XLDUTZIGVTYERX-LBPRGKRZSA-N 2 2 273.377 -0.864 10 0 CBAELP CC[N@H+](CC(=O)NC[C@H]1C[NH+](C)CCO1)C1CC1 ZINC000151850924 351936574 /nfs/dbraw/zinc/93/65/74/351936574.db2.gz GOPDJBJYUCKXPD-LBPRGKRZSA-N 2 2 255.362 -0.083 10 0 CBAELP CC[N@@H+](CC(=O)NC[C@H]1C[NH+](C)CCO1)C1CC1 ZINC000151850924 351936577 /nfs/dbraw/zinc/93/65/77/351936577.db2.gz GOPDJBJYUCKXPD-LBPRGKRZSA-N 2 2 255.362 -0.083 10 0 CBAELP CC[NH+](CC(=O)NC[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000151850924 351936581 /nfs/dbraw/zinc/93/65/81/351936581.db2.gz GOPDJBJYUCKXPD-LBPRGKRZSA-N 2 2 255.362 -0.083 10 0 CBAELP CC[NH+](CC(=O)NC[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000151850924 351936584 /nfs/dbraw/zinc/93/65/84/351936584.db2.gz GOPDJBJYUCKXPD-LBPRGKRZSA-N 2 2 255.362 -0.083 10 0 CBAELP C[C@H](C(=O)NC[C@@H]1C[N@H+](C)CCO1)[NH+]1CCSCC1 ZINC000151850226 351936711 /nfs/dbraw/zinc/93/67/11/351936711.db2.gz VXHOHJSLGVMRII-VXGBXAGGSA-N 2 2 287.429 -0.130 10 0 CBAELP C[C@H](C(=O)NC[C@@H]1C[N@@H+](C)CCO1)[NH+]1CCSCC1 ZINC000151850226 351936717 /nfs/dbraw/zinc/93/67/17/351936717.db2.gz VXHOHJSLGVMRII-VXGBXAGGSA-N 2 2 287.429 -0.130 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000133541037 351899611 /nfs/dbraw/zinc/89/96/11/351899611.db2.gz NKDSTCPERUXICI-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000133541037 351899613 /nfs/dbraw/zinc/89/96/13/351899613.db2.gz NKDSTCPERUXICI-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP C[NH+](C)C1CC[NH+](CCNC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000177134311 352070223 /nfs/dbraw/zinc/07/02/23/352070223.db2.gz PVWHELOBIVRBBV-LLVKDONJSA-N 2 2 282.388 -0.735 10 0 CBAELP C[NH+](C)C1CC[NH+](CCNC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000177134326 352071140 /nfs/dbraw/zinc/07/11/40/352071140.db2.gz PVWHELOBIVRBBV-NSHDSACASA-N 2 2 282.388 -0.735 10 0 CBAELP C[NH+]1CCN(C(=O)CN2CC[N@@H+]3CCCC[C@H]3C2)CC1 ZINC000245530565 352321623 /nfs/dbraw/zinc/32/16/23/352321623.db2.gz GHROADAHCIOXDQ-AWEZNQCLSA-N 2 2 280.416 -0.070 10 0 CBAELP C[NH+]1CCN(C(=O)CN2CC[N@H+]3CCCC[C@H]3C2)CC1 ZINC000245530565 352321625 /nfs/dbraw/zinc/32/16/25/352321625.db2.gz GHROADAHCIOXDQ-AWEZNQCLSA-N 2 2 280.416 -0.070 10 0 CBAELP C[NH+](C)C[C@@H]1CCN(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000251889141 352376447 /nfs/dbraw/zinc/37/64/47/352376447.db2.gz WVQYNWDHHNDEPK-QWHCGFSZSA-N 2 2 284.404 -0.090 10 0 CBAELP C[NH+](C)C[C@@H]1CCN(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000251889141 352376448 /nfs/dbraw/zinc/37/64/48/352376448.db2.gz WVQYNWDHHNDEPK-QWHCGFSZSA-N 2 2 284.404 -0.090 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2CC23CC[NH2+]CC3)C1 ZINC000252561150 352378211 /nfs/dbraw/zinc/37/82/11/352378211.db2.gz WDWNNEANYWNHPZ-NWDGAFQWSA-N 2 2 267.373 -0.177 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@H]2CC23CC[NH2+]CC3)C1 ZINC000252561150 352378214 /nfs/dbraw/zinc/37/82/14/352378214.db2.gz WDWNNEANYWNHPZ-NWDGAFQWSA-N 2 2 267.373 -0.177 10 0 CBAELP C[C@]1(C[N@@H+]2CCO[C@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000261922228 352400733 /nfs/dbraw/zinc/40/07/33/352400733.db2.gz BSARGYPMOOVSGT-STQMWFEESA-N 2 2 265.361 -0.022 10 0 CBAELP C[C@]1(C[N@H+]2CCO[C@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000261922228 352400736 /nfs/dbraw/zinc/40/07/36/352400736.db2.gz BSARGYPMOOVSGT-STQMWFEESA-N 2 2 265.361 -0.022 10 0 CBAELP C[C@@H](O)C[N@@H+]1CCN(Cc2noc(C[NH3+])n2)C[C@@H]1C ZINC000262177544 352409319 /nfs/dbraw/zinc/40/93/19/352409319.db2.gz IGPMORKQRMVOOL-VHSXEESVSA-N 2 2 269.349 -0.585 10 0 CBAELP C[C@@H](O)C[N@H+]1CCN(Cc2noc(C[NH3+])n2)C[C@@H]1C ZINC000262177544 352409322 /nfs/dbraw/zinc/40/93/22/352409322.db2.gz IGPMORKQRMVOOL-VHSXEESVSA-N 2 2 269.349 -0.585 10 0 CBAELP COCC[N@@H+]1CCN(C(=O)[C@H]([NH3+])COC)C[C@H]1C ZINC000262211622 352410008 /nfs/dbraw/zinc/41/00/08/352410008.db2.gz DZBRHIFLWAAMIE-GHMZBOCLSA-N 2 2 259.350 -0.861 10 0 CBAELP COCC[N@H+]1CCN(C(=O)[C@H]([NH3+])COC)C[C@H]1C ZINC000262211622 352410012 /nfs/dbraw/zinc/41/00/12/352410012.db2.gz DZBRHIFLWAAMIE-GHMZBOCLSA-N 2 2 259.350 -0.861 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)CC[N@@H+]1C[C@@H](C)O ZINC000262251960 352412294 /nfs/dbraw/zinc/41/22/94/352412294.db2.gz LPBMIQHQHLBIQN-SYQHCUMBSA-N 2 2 299.415 -0.333 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)CC[N@H+]1C[C@@H](C)O ZINC000262251960 352412296 /nfs/dbraw/zinc/41/22/96/352412296.db2.gz LPBMIQHQHLBIQN-SYQHCUMBSA-N 2 2 299.415 -0.333 10 0 CBAELP C[C@@H](CN1CC[NH+](C)CC1)NC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262274458 352413297 /nfs/dbraw/zinc/41/32/97/352413297.db2.gz NGLKVLJWLDLLJD-XQQFMLRXSA-N 2 2 284.404 -0.885 10 0 CBAELP C[C@H]1OCC[NH2+][C@@H]1C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000262302007 352415767 /nfs/dbraw/zinc/41/57/67/352415767.db2.gz PRLGEWDIYOJMEN-NEPJUHHUSA-N 2 2 285.388 -0.410 10 0 CBAELP C[C@H]1OCC[NH2+][C@@H]1C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000262302007 352415769 /nfs/dbraw/zinc/41/57/69/352415769.db2.gz PRLGEWDIYOJMEN-NEPJUHHUSA-N 2 2 285.388 -0.410 10 0 CBAELP C[C@@H](O)C[N@@H+]1CCN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)C[C@@H]1C ZINC000262321271 352416462 /nfs/dbraw/zinc/41/64/62/352416462.db2.gz RHYSWIOPBUGMDI-LOWDOPEQSA-N 2 2 285.388 -0.723 10 0 CBAELP C[C@@H](O)C[N@H+]1CCN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)C[C@@H]1C ZINC000262321271 352416463 /nfs/dbraw/zinc/41/64/63/352416463.db2.gz RHYSWIOPBUGMDI-LOWDOPEQSA-N 2 2 285.388 -0.723 10 0 CBAELP CC[C@H]1CN(C(=O)[C@@H]([NH3+])COC)CC[N@@H+]1CCOC ZINC000262327242 352416592 /nfs/dbraw/zinc/41/65/92/352416592.db2.gz RFMIVKHEYCPFIO-RYUDHWBXSA-N 2 2 273.377 -0.471 10 0 CBAELP CC[C@H]1CN(C(=O)[C@@H]([NH3+])COC)CC[N@H+]1CCOC ZINC000262327242 352416593 /nfs/dbraw/zinc/41/65/93/352416593.db2.gz RFMIVKHEYCPFIO-RYUDHWBXSA-N 2 2 273.377 -0.471 10 0 CBAELP COC[C@H]([NH3+])C(=O)N[C@@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000262353436 352417888 /nfs/dbraw/zinc/41/78/88/352417888.db2.gz UTYOAWOXHNNPBC-AXFHLTTASA-N 2 2 259.350 -0.815 10 0 CBAELP O=C(NC[C@@H]1C[N@@H+](C2CC2)CCO1)[C@H]1CCC[NH2+]1 ZINC000262710202 352431422 /nfs/dbraw/zinc/43/14/22/352431422.db2.gz PPQXJISHUSJEMF-VXGBXAGGSA-N 2 2 253.346 -0.282 10 0 CBAELP O=C(NC[C@@H]1C[N@H+](C2CC2)CCO1)[C@H]1CCC[NH2+]1 ZINC000262710202 352431425 /nfs/dbraw/zinc/43/14/25/352431425.db2.gz PPQXJISHUSJEMF-VXGBXAGGSA-N 2 2 253.346 -0.282 10 0 CBAELP CO[C@@H](C[NH3+])CC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000262796544 352434881 /nfs/dbraw/zinc/43/48/81/352434881.db2.gz PPNGNGDYEWNINY-WDEREUQCSA-N 2 2 259.350 -0.813 10 0 CBAELP COC(=O)c1coc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000263123655 352438724 /nfs/dbraw/zinc/43/87/24/352438724.db2.gz BEDAWWTXQRVCTQ-KOLCDFICSA-N 2 2 254.286 -0.264 10 0 CBAELP CC(C)(C)n1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)nn1 ZINC000263182106 352438919 /nfs/dbraw/zinc/43/89/19/352438919.db2.gz GXGUIVDMKYRCDK-GXSJLCMTSA-N 2 2 253.350 -0.297 10 0 CBAELP COC[C@H]([NH3+])C(=O)NCC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000263229830 352440516 /nfs/dbraw/zinc/44/05/16/352440516.db2.gz HSUUIFYAZHVGOX-SRVKXCTJSA-N 2 2 287.404 -0.036 10 0 CBAELP O=C(CN1CC[NH2+]CC1=O)N(C[C@H]1CCC[NH2+]1)C1CC1 ZINC000328656532 352786218 /nfs/dbraw/zinc/78/62/18/352786218.db2.gz ZKNFSKGUBMSXJQ-LLVKDONJSA-N 2 2 280.372 -0.839 10 0 CBAELP CN(C)S(=O)(=O)CC[N@H+](C)[C@@H]1CCC[NH2+]CC1 ZINC000393887832 353793547 /nfs/dbraw/zinc/79/35/47/353793547.db2.gz VWDGWPIXUYSTTQ-LLVKDONJSA-N 2 2 263.407 -0.048 10 0 CBAELP CN(C)S(=O)(=O)CC[N@@H+](C)[C@@H]1CCC[NH2+]CC1 ZINC000393887832 353793550 /nfs/dbraw/zinc/79/35/50/353793550.db2.gz VWDGWPIXUYSTTQ-LLVKDONJSA-N 2 2 263.407 -0.048 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1 ZINC000252542421 283023951 /nfs/dbraw/zinc/02/39/51/283023951.db2.gz FWOOBHZUPSRBSP-QJPTWQEYSA-N 2 2 255.362 -0.049 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1 ZINC000252542421 283023953 /nfs/dbraw/zinc/02/39/53/283023953.db2.gz FWOOBHZUPSRBSP-QJPTWQEYSA-N 2 2 255.362 -0.049 10 0 CBAELP CNC(=O)NC(=O)CC[N@@H+]1C[C@@H](OC)C[C@@]1(C)C[NH3+] ZINC000600885730 355569611 /nfs/dbraw/zinc/56/96/11/355569611.db2.gz MTRUVWONLVYCQA-CABZTGNLSA-N 2 2 272.349 -0.730 10 0 CBAELP CNC(=O)NC(=O)CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C[NH3+] ZINC000600885730 355569613 /nfs/dbraw/zinc/56/96/13/355569613.db2.gz MTRUVWONLVYCQA-CABZTGNLSA-N 2 2 272.349 -0.730 10 0 CBAELP CN(C)c1[nH+]cc(C[NH2+][C@@H]2CCOC[C@@H]2O)n1C ZINC000623767446 356374564 /nfs/dbraw/zinc/37/45/64/356374564.db2.gz WEUNDYLCXWLKDN-MNOVXSKESA-N 2 2 254.334 -0.275 10 0 CBAELP CO[C@H]1C[N@H+](CCN2C(=O)CCC2=O)[C@@](C)(C[NH3+])C1 ZINC000630358600 356837150 /nfs/dbraw/zinc/83/71/50/356837150.db2.gz AVWGGPDLOZVPAM-ZWNOBZJWSA-N 2 2 269.345 -0.427 10 0 CBAELP CO[C@H]1C[N@@H+](CCN2C(=O)CCC2=O)[C@@](C)(C[NH3+])C1 ZINC000630358600 356837153 /nfs/dbraw/zinc/83/71/53/356837153.db2.gz AVWGGPDLOZVPAM-ZWNOBZJWSA-N 2 2 269.345 -0.427 10 0 CBAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000638608378 357501677 /nfs/dbraw/zinc/50/16/77/357501677.db2.gz AOTBQOXZJVAIMP-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@H+]1CCOC[C@@H]1CNC(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000638608378 357501678 /nfs/dbraw/zinc/50/16/78/357501678.db2.gz AOTBQOXZJVAIMP-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@@H+]1CCOC[C@H]1CNC(=O)C[C@@H]1CCC[NH2+]C1 ZINC000638610319 357502263 /nfs/dbraw/zinc/50/22/63/357502263.db2.gz KAEDLTIHABKWGA-NWDGAFQWSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCOC[C@H]1CNC(=O)C[C@@H]1CCC[NH2+]C1 ZINC000638610319 357502266 /nfs/dbraw/zinc/50/22/66/357502266.db2.gz KAEDLTIHABKWGA-NWDGAFQWSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)CC[C@H]1CCC[NH2+]1 ZINC000638612678 357505270 /nfs/dbraw/zinc/50/52/70/357505270.db2.gz XJJUPQQLZQMPKJ-NEPJUHHUSA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@H+]1CCOC[C@@H]1CNC(=O)CC[C@H]1CCC[NH2+]1 ZINC000638612678 357505273 /nfs/dbraw/zinc/50/52/73/357505273.db2.gz 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CC(C)[C@H]([NH3+])CC(=O)NC[C@@H]1CN2CC[N@@H+]1CCC2 ZINC000394389328 544581544 /nfs/dbraw/zinc/58/15/44/544581544.db2.gz QKAAYIFKSQHHEF-CHWSQXEVSA-N 2 2 268.405 -0.134 10 0 CBAELP CC(C)[C@H]([NH3+])CC(=O)NC[C@@H]1CN2CC[N@H+]1CCC2 ZINC000394389328 544581551 /nfs/dbraw/zinc/58/15/51/544581551.db2.gz QKAAYIFKSQHHEF-CHWSQXEVSA-N 2 2 268.405 -0.134 10 0 CBAELP CCn1c(C)nnc1C[N@H+](C)CCN1CC[NH2+]CC1 ZINC000647835960 419665985 /nfs/dbraw/zinc/66/59/85/419665985.db2.gz WDSPZTKXQJYTCL-UHFFFAOYSA-N 2 2 266.393 -0.057 10 0 CBAELP CCn1c(C)nnc1C[N@@H+](C)CCN1CC[NH2+]CC1 ZINC000647835960 419665992 /nfs/dbraw/zinc/66/59/92/419665992.db2.gz WDSPZTKXQJYTCL-UHFFFAOYSA-N 2 2 266.393 -0.057 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[NH2+]CCC2(F)F)C1 ZINC000648151863 419759612 /nfs/dbraw/zinc/75/96/12/419759612.db2.gz VOSDCVDWQADZPX-UWVGGRQHSA-N 2 2 277.315 -0.322 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[NH2+]CCC2(F)F)C1 ZINC000648151863 419759616 /nfs/dbraw/zinc/75/96/16/419759616.db2.gz 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10 0 CBAELP C[NH+](C)C[C@@H]1CN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)CCO1 ZINC000263263092 419601236 /nfs/dbraw/zinc/60/12/36/419601236.db2.gz RFKGPGAVHDHHRZ-NXEZZACHSA-N 2 2 277.315 -0.227 10 0 CBAELP CC[C@H]([NH2+]C)C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000662477759 419618000 /nfs/dbraw/zinc/61/80/00/419618000.db2.gz HUAFIMKMMBWPFB-NEPJUHHUSA-N 2 2 255.362 -0.083 10 0 CBAELP CC[C@@H]([NH2+]C)C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000662477760 419618928 /nfs/dbraw/zinc/61/89/28/419618928.db2.gz HUAFIMKMMBWPFB-NWDGAFQWSA-N 2 2 255.362 -0.083 10 0 CBAELP COC[C@@]1(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CCC[NH2+]1 ZINC000649293691 419866118 /nfs/dbraw/zinc/86/61/18/419866118.db2.gz FLDYGEDSRUNMBY-GXTWGEPZSA-N 2 2 285.388 -0.408 10 0 CBAELP COC[C@]1(C(=O)NCCc2[nH]cc[nH+]2)CCC[NH2+]1 ZINC000649332813 419891587 /nfs/dbraw/zinc/89/15/87/419891587.db2.gz JQNANBFMBLWYQY-LBPRGKRZSA-N 2 2 252.318 -0.163 10 0 CBAELP COC[C@]1(C(=O)NCCn2cc[nH+]c2)CCC[NH2+]1 ZINC000649279675 419861370 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255.362 -0.035 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)CC[C@@H]2CCC[NH2+]2)C1 ZINC000386754626 420203796 /nfs/dbraw/zinc/20/37/96/420203796.db2.gz FXFAZXAZNQFMRZ-RYUDHWBXSA-N 2 2 255.362 -0.035 10 0 CBAELP NC(=O)[C@@H]1COCC[N@@H+]1CCCC1CC[NH2+]CC1 ZINC000401038606 420222987 /nfs/dbraw/zinc/22/29/87/420222987.db2.gz FWALYAICLVTORN-LBPRGKRZSA-N 2 2 255.362 -0.048 10 0 CBAELP NC(=O)[C@@H]1COCC[N@H+]1CCCC1CC[NH2+]CC1 ZINC000401038606 420222993 /nfs/dbraw/zinc/22/29/93/420222993.db2.gz FWALYAICLVTORN-LBPRGKRZSA-N 2 2 255.362 -0.048 10 0 CBAELP C[N@@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1C[C@H](O)C[C@H](O)C1 ZINC000674465652 544908537 /nfs/dbraw/zinc/90/85/37/544908537.db2.gz RIIKWESBYGQAKS-OWCLPIDISA-N 2 2 294.395 -0.093 10 0 CBAELP C[N@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1C[C@H](O)C[C@H](O)C1 ZINC000674465652 544908539 /nfs/dbraw/zinc/90/85/39/544908539.db2.gz RIIKWESBYGQAKS-OWCLPIDISA-N 2 2 294.395 -0.093 10 0 CBAELP C[NH+](Cc1ccccc1)C[C@@H](O)C[N@H+]1C[C@H](O)C[C@H](O)C1 ZINC000674465652 544908542 /nfs/dbraw/zinc/90/85/42/544908542.db2.gz RIIKWESBYGQAKS-OWCLPIDISA-N 2 2 294.395 -0.093 10 0 CBAELP C[NH+](Cc1ccccc1)C[C@@H](O)C[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000674465652 544908546 /nfs/dbraw/zinc/90/85/46/544908546.db2.gz RIIKWESBYGQAKS-OWCLPIDISA-N 2 2 294.395 -0.093 10 0 CBAELP Cn1nnc(Br)c1C1=C[C@@H]([NH3+])C[NH2+]C1 ZINC000675078136 544924861 /nfs/dbraw/zinc/92/48/61/544924861.db2.gz MVIAHHSQEYGMKP-ZCFIWIBFSA-N 2 2 258.123 -0.109 10 0 CBAELP CS(=O)(=O)N1CC[NH2+]C[C@@H]1c1cc[nH+]c(N)c1 ZINC000616637929 420497506 /nfs/dbraw/zinc/49/75/06/420497506.db2.gz DEFARRGTDLLPNE-SECBINFHSA-N 2 2 256.331 -0.430 10 0 CBAELP CNc1cc(N2CCC[C@@H]2CNC(=O)C[NH2+]C)nc[nH+]1 ZINC000193131391 277264315 /nfs/dbraw/zinc/26/43/15/277264315.db2.gz CBTGUPLMPPMBHJ-SNVBAGLBSA-N 2 2 278.360 -0.177 10 0 CBAELP CNc1cc(N2CCC[C@@H]2CNC(=O)C[NH2+]C)[nH+]cn1 ZINC000193131391 277264317 /nfs/dbraw/zinc/26/43/17/277264317.db2.gz CBTGUPLMPPMBHJ-SNVBAGLBSA-N 2 2 278.360 -0.177 10 0 CBAELP CC1(C)COCC[N@@H+]1CCNC(=O)C1([NH3+])CCOCC1 ZINC000261936346 281284809 /nfs/dbraw/zinc/28/48/09/281284809.db2.gz WYFWLQYZBJLUOH-UHFFFAOYSA-N 2 2 285.388 -0.279 10 0 CBAELP CC1(C)COCC[N@H+]1CCNC(=O)C1([NH3+])CCOCC1 ZINC000261936346 281284813 /nfs/dbraw/zinc/28/48/13/281284813.db2.gz WYFWLQYZBJLUOH-UHFFFAOYSA-N 2 2 285.388 -0.279 10 0 CBAELP COC[C@@]1(C(=O)N2CCn3cc[nH+]c3C2)CC[NH2+]C1 ZINC000311438169 334217808 /nfs/dbraw/zinc/21/78/08/334217808.db2.gz OQPBNKKFDQOHNS-CYBMUJFWSA-N 2 2 264.329 -0.149 10 0 CBAELP C[C@H]1[C@H](O)CCC[N@@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862575 336132909 /nfs/dbraw/zinc/13/29/09/336132909.db2.gz DQTNHDWTEURSIK-NWDGAFQWSA-N 2 2 255.362 -0.394 10 0 CBAELP C[C@H]1[C@H](O)CCC[N@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862575 336132910 /nfs/dbraw/zinc/13/29/10/336132910.db2.gz DQTNHDWTEURSIK-NWDGAFQWSA-N 2 2 255.362 -0.394 10 0 CBAELP C[C@H]1CCC[C@@H]([NH3+])[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000055127264 524144954 /nfs/dbraw/zinc/14/49/54/524144954.db2.gz KHAZOQNMGXVPEE-YNEHKIRRSA-N 2 2 269.389 -0.114 10 0 CBAELP C[C@@H]1CCC[C@@H]([NH3+])[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000055127263 524302303 /nfs/dbraw/zinc/30/23/03/524302303.db2.gz KHAZOQNMGXVPEE-JHJVBQTASA-N 2 2 269.389 -0.114 10 0 CBAELP C[C@H](Cn1cc[nH+]c1)NS(=O)(=O)CCCC[NH3+] ZINC000049236528 524789852 /nfs/dbraw/zinc/78/98/52/524789852.db2.gz OSCNKLONYKOXRS-SNVBAGLBSA-N 2 2 260.363 -0.070 10 0 CBAELP C[C@H](Cn1cc[nH+]c1)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049235356 524794291 /nfs/dbraw/zinc/79/42/91/524794291.db2.gz XXSAIBXQNXIUHK-UTLUCORTSA-N 2 2 259.331 -0.981 10 0 CBAELP [NH3+]CCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000048276453 527181911 /nfs/dbraw/zinc/18/19/11/527181911.db2.gz KJEZXVXDPGCVLP-UHFFFAOYSA-N 2 2 284.385 -0.118 10 0 CBAELP [NH3+]C[C@@H]1CCC[N@H+](CC(=O)NC2CCOCC2)C1 ZINC000062769018 527211192 /nfs/dbraw/zinc/21/11/92/527211192.db2.gz VUPDHPCZFCJETC-NSHDSACASA-N 2 2 255.362 -0.048 10 0 CBAELP [NH3+]C[C@@H]1CCC[N@@H+](CC(=O)NC2CCOCC2)C1 ZINC000062769018 527211197 /nfs/dbraw/zinc/21/11/97/527211197.db2.gz VUPDHPCZFCJETC-NSHDSACASA-N 2 2 255.362 -0.048 10 0 CBAELP [NH3+][C@H]1CCCC[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000055087241 527395374 /nfs/dbraw/zinc/39/53/74/527395374.db2.gz WWYAIKDUDCXLOK-RYUDHWBXSA-N 2 2 255.362 -0.360 10 0 CBAELP [NH3+][C@H]1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000055086309 527402479 /nfs/dbraw/zinc/40/24/79/527402479.db2.gz KBMUASJPSLKYTC-NEPJUHHUSA-N 2 2 255.362 -0.048 10 0 CBAELP CC[NH+]1CCC2(CC1)[NH2+]C[C@]1(COCCN1)CO2 ZINC000757143728 582305143 /nfs/dbraw/zinc/30/51/43/582305143.db2.gz MOAIUPSCVAWKCV-LBPRGKRZSA-N 2 2 255.362 -0.223 10 0 CBAELP O[C@@]1(CN2CCCn3c[nH+]cc3C2)C[NH2+]CCOC1 ZINC000077438250 656046326 /nfs/dbraw/zinc/04/63/26/656046326.db2.gz JCFIKQNWPIVKQQ-CYBMUJFWSA-N 2 2 266.345 -0.560 10 0 CBAELP CN1CCO[C@H](C[NH2+][C@@H]2[C@H]3C[C@H]4C[NH2+][C@H]2[C@H]4C3)C1 ZINC000328518213 656149408 /nfs/dbraw/zinc/14/94/08/656149408.db2.gz FTGJQOPPXHBSPK-VPCRRHSYSA-N 2 2 251.374 -0.097 10 0 CBAELP COCCOC[C@H](O)C[N@@H+]1C[C@H](OC)C[C@]1(C)C[NH3+] ZINC000708985506 656195402 /nfs/dbraw/zinc/19/54/02/656195402.db2.gz PMHBHZBKDLVOIK-JHJVBQTASA-N 2 2 276.377 -0.552 10 0 CBAELP COCCOC[C@H](O)C[N@H+]1C[C@H](OC)C[C@]1(C)C[NH3+] ZINC000708985506 656195405 /nfs/dbraw/zinc/19/54/05/656195405.db2.gz PMHBHZBKDLVOIK-JHJVBQTASA-N 2 2 276.377 -0.552 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@]23C[C@H]2C[C@H]([NH3+])C3)C1 ZINC000713276223 656212384 /nfs/dbraw/zinc/21/23/84/656212384.db2.gz YKPIHQSILXJZPQ-BLFANLJRSA-N 2 2 253.346 -0.439 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@]23C[C@H]2C[C@H]([NH3+])C3)C1 ZINC000713276223 656212386 /nfs/dbraw/zinc/21/23/86/656212386.db2.gz YKPIHQSILXJZPQ-BLFANLJRSA-N 2 2 253.346 -0.439 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)CC[NH2+]CC2CC2)C1 ZINC000717140632 656226196 /nfs/dbraw/zinc/22/61/96/656226196.db2.gz APLYWAORFXIRIV-GFCCVEGCSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)CC[NH2+]CC2CC2)C1 ZINC000717140632 656226198 /nfs/dbraw/zinc/22/61/98/656226198.db2.gz APLYWAORFXIRIV-GFCCVEGCSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)CC[NH2+]CC2CC2)C1 ZINC000717140634 656226683 /nfs/dbraw/zinc/22/66/83/656226683.db2.gz APLYWAORFXIRIV-LBPRGKRZSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)CC[NH2+]CC2CC2)C1 ZINC000717140634 656226688 /nfs/dbraw/zinc/22/66/88/656226688.db2.gz APLYWAORFXIRIV-LBPRGKRZSA-N 2 2 255.362 -0.177 10 0 CBAELP CC[NH+](CC)CCNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000105069518 186039569 /nfs/dbraw/zinc/03/95/69/186039569.db2.gz DTTMAPLEWRRDQF-GFCCVEGCSA-N 2 2 272.393 -0.042 10 0 CBAELP CC[NH+](CC)CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000105069518 186039571 /nfs/dbraw/zinc/03/95/71/186039571.db2.gz DTTMAPLEWRRDQF-GFCCVEGCSA-N 2 2 272.393 -0.042 10 0 CBAELP NC(=O)[C@H]1CCC[N@@H+]1CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000042382571 351430708 /nfs/dbraw/zinc/43/07/08/351430708.db2.gz CXGYEDQALBMMHC-CYBMUJFWSA-N 2 2 294.399 -0.321 10 0 CBAELP NC(=O)[C@H]1CCC[N@H+]1CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000042382571 351430710 /nfs/dbraw/zinc/43/07/10/351430710.db2.gz CXGYEDQALBMMHC-CYBMUJFWSA-N 2 2 294.399 -0.321 10 0 CBAELP CN(C)c1[nH+]cc(C[NH2+][C@@H]2CCCNC2=O)n1C ZINC000070144046 351636007 /nfs/dbraw/zinc/63/60/07/351636007.db2.gz QNCXPCMGTJOXAZ-SNVBAGLBSA-N 2 2 251.334 -0.146 10 0 CBAELP CN(Cc1nccn1C)C(=O)C[NH+]1CCC([NH3+])CC1 ZINC000092714220 351752097 /nfs/dbraw/zinc/75/20/97/351752097.db2.gz GWUBUUUTBXMOMW-UHFFFAOYSA-N 2 2 265.361 -0.198 10 0 CBAELP CN(Cc1[nH+]ccn1C)C(=O)CN1CCC([NH3+])CC1 ZINC000092714220 351752100 /nfs/dbraw/zinc/75/21/00/351752100.db2.gz GWUBUUUTBXMOMW-UHFFFAOYSA-N 2 2 265.361 -0.198 10 0 CBAELP CC[C@@]1(C(=O)NC[C@@H]2C[N@H+](C)CCO2)CCC[NH2+]1 ZINC000122276716 187024219 /nfs/dbraw/zinc/02/42/19/187024219.db2.gz UINIHFFAFNQTBI-YPMHNXCESA-N 2 2 255.362 -0.035 10 0 CBAELP CC[C@@]1(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CCC[NH2+]1 ZINC000122276716 187024220 /nfs/dbraw/zinc/02/42/20/187024220.db2.gz 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ZINC000649301695 419870399 /nfs/dbraw/zinc/87/03/99/419870399.db2.gz PAOYWPKDBJOILH-STQMWFEESA-N 2 2 283.372 -0.845 10 0 CBAELP COC[C@@]1(C(=O)NCCc2[nH]cc[nH+]2)CCC[NH2+]1 ZINC000649332812 419890259 /nfs/dbraw/zinc/89/02/59/419890259.db2.gz JQNANBFMBLWYQY-GFCCVEGCSA-N 2 2 252.318 -0.163 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)CC[C@@H]2CCC[NH2+]2)C1 ZINC000386754625 420203248 /nfs/dbraw/zinc/20/32/48/420203248.db2.gz FXFAZXAZNQFMRZ-NWDGAFQWSA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)CC[C@@H]2CCC[NH2+]2)C1 ZINC000386754625 420203251 /nfs/dbraw/zinc/20/32/51/420203251.db2.gz FXFAZXAZNQFMRZ-NWDGAFQWSA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2CC[C@H](C3CC3)[NH2+]2)C1 ZINC000407259652 420228549 /nfs/dbraw/zinc/22/85/49/420228549.db2.gz JXUQKILTTUUPIO-JHJVBQTASA-N 2 2 267.373 -0.036 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H]2CC[C@H](C3CC3)[NH2+]2)C1 ZINC000407259652 420228554 /nfs/dbraw/zinc/22/85/54/420228554.db2.gz JXUQKILTTUUPIO-JHJVBQTASA-N 2 2 267.373 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/nfs/dbraw/zinc/72/35/32/519723532.db2.gz MMJVSGYSHDIPMW-JTQLQIEISA-N 2 2 256.350 -0.109 10 0 CBAELP CC(C)[C@H](C)NC(=O)C[NH+]1CCN(CC[NH3+])CC1 ZINC000049307652 519812367 /nfs/dbraw/zinc/81/23/67/519812367.db2.gz MMLFLLSLYSOOGO-LBPRGKRZSA-N 2 2 256.394 -0.277 10 0 CBAELP COCCNC(=O)CN(C)c1cc[nH+]c(C[NH3+])c1 ZINC000061811699 523891024 /nfs/dbraw/zinc/89/10/24/523891024.db2.gz PYKKFUYCJXZJGN-UHFFFAOYSA-N 2 2 252.318 -0.261 10 0 CBAELP CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)Cn1cc[nH+]c1 ZINC000049235413 524077842 /nfs/dbraw/zinc/07/78/42/524077842.db2.gz HPJCTDMAEQEPFE-DTWKUNHWSA-N 2 2 253.306 -0.295 10 0 CBAELP C[C@H]1CCC[C@H]([NH3+])[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000055127261 524204384 /nfs/dbraw/zinc/20/43/84/524204384.db2.gz KHAZOQNMGXVPEE-RWMBFGLXSA-N 2 2 269.389 -0.114 10 0 CBAELP C[C@@H](Cn1cc[nH+]c1)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049235355 524961786 /nfs/dbraw/zinc/96/17/86/524961786.db2.gz XXSAIBXQNXIUHK-GUBZILKMSA-N 2 2 259.331 -0.981 10 0 CBAELP [NH3+][C@@H]1CS(=O)(=O)C[C@H]1N1CC[NH+](C2CCCC2)CC1 ZINC000054493763 527376697 /nfs/dbraw/zinc/37/66/97/527376697.db2.gz IZHYNNVYIDYEIY-CHWSQXEVSA-N 2 2 287.429 -0.329 10 0 CBAELP [NH3+][C@H]1CS(=O)(=O)C[C@H]1N1CC[NH+](C2CCCC2)CC1 ZINC000054493759 527417914 /nfs/dbraw/zinc/41/79/14/527417914.db2.gz IZHYNNVYIDYEIY-QWHCGFSZSA-N 2 2 287.429 -0.329 10 0 CBAELP C1COC[C@]2(CN[C@]3(C[NH+]4CCC3CC4)OC2)[NH2+]1 ZINC000757139743 582305081 /nfs/dbraw/zinc/30/50/81/582305081.db2.gz HEXNISRXSYOZQG-QWHCGFSZSA-N 2 2 253.346 -0.613 10 0 CBAELP CN1CCOC[C@]12C[NH2+]C1(CC[NH+](C)CC1)OC2 ZINC000757148634 582305210 /nfs/dbraw/zinc/30/52/10/582305210.db2.gz VGTAWRSAKVWYSP-LBPRGKRZSA-N 2 2 255.362 -0.271 10 0 CBAELP C[C@H](CNC(=O)[C@H]([NH3+])C1CCOCC1)[NH+]1CCOCC1 ZINC000261716114 656125897 /nfs/dbraw/zinc/12/58/97/656125897.db2.gz JAEGKGJWYUTIGM-DGCLKSJQSA-N 2 2 285.388 -0.423 10 0 CBAELP CC[C@@H]1CN(Cc2noc(C[NH3+])n2)CC[N@@H+]1C[C@H](C)O ZINC000262271117 656130024 /nfs/dbraw/zinc/13/00/24/656130024.db2.gz SMJJKVQTPGIAJW-WDEREUQCSA-N 2 2 283.376 -0.195 10 0 CBAELP CC[C@@H]1CN(Cc2noc(C[NH3+])n2)CC[N@H+]1C[C@H](C)O ZINC000262271117 656130026 /nfs/dbraw/zinc/13/00/26/656130026.db2.gz SMJJKVQTPGIAJW-WDEREUQCSA-N 2 2 283.376 -0.195 10 0 CBAELP CC[C@@H]1CN(Cc2noc(C[NH3+])n2)CC[N@@H+]1C[C@@H](C)O ZINC000262271112 656130143 /nfs/dbraw/zinc/13/01/43/656130143.db2.gz SMJJKVQTPGIAJW-GHMZBOCLSA-N 2 2 283.376 -0.195 10 0 CBAELP CC[C@@H]1CN(Cc2noc(C[NH3+])n2)CC[N@H+]1C[C@@H](C)O ZINC000262271112 656130147 /nfs/dbraw/zinc/13/01/47/656130147.db2.gz SMJJKVQTPGIAJW-GHMZBOCLSA-N 2 2 283.376 -0.195 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000312686853 656146989 /nfs/dbraw/zinc/14/69/89/656146989.db2.gz DQKZLYLJEDVOSF-RWMBFGLXSA-N 2 2 288.388 -0.334 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000312686853 656146991 /nfs/dbraw/zinc/14/69/91/656146991.db2.gz DQKZLYLJEDVOSF-RWMBFGLXSA-N 2 2 288.388 -0.334 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000312686853 656146993 /nfs/dbraw/zinc/14/69/93/656146993.db2.gz DQKZLYLJEDVOSF-RWMBFGLXSA-N 2 2 288.388 -0.334 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000708853234 656194636 /nfs/dbraw/zinc/19/46/36/656194636.db2.gz QKQPGCYZVKIOMP-AGIUHOORSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000708853234 656194640 /nfs/dbraw/zinc/19/46/40/656194640.db2.gz QKQPGCYZVKIOMP-AGIUHOORSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000708853234 656194641 /nfs/dbraw/zinc/19/46/41/656194641.db2.gz QKQPGCYZVKIOMP-AGIUHOORSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000708853234 656194643 /nfs/dbraw/zinc/19/46/43/656194643.db2.gz QKQPGCYZVKIOMP-AGIUHOORSA-N 3 2 259.394 -0.548 10 0 CBAELP COC[C@H](C)OC[C@H](O)C[N@@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] ZINC000708940035 656195259 /nfs/dbraw/zinc/19/52/59/656195259.db2.gz RCGRVTWRWUREQP-RFQIPJPRSA-N 2 2 290.404 -0.163 10 0 CBAELP COC[C@H](C)OC[C@H](O)C[N@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] ZINC000708940035 656195261 /nfs/dbraw/zinc/19/52/61/656195261.db2.gz RCGRVTWRWUREQP-RFQIPJPRSA-N 2 2 290.404 -0.163 10 0 CBAELP C[N@@H+]1CCN(C(=O)[C@H]2COCC[NH2+]2)CCC1(C)C ZINC000712672324 656211210 /nfs/dbraw/zinc/21/12/10/656211210.db2.gz VGTXQPPRVQIFAJ-LLVKDONJSA-N 2 2 255.362 -0.083 10 0 CBAELP C[N@H+]1CCN(C(=O)[C@H]2COCC[NH2+]2)CCC1(C)C ZINC000712672324 656211214 /nfs/dbraw/zinc/21/12/14/656211214.db2.gz VGTXQPPRVQIFAJ-LLVKDONJSA-N 2 2 255.362 -0.083 10 0 CBAELP C[C@@H]1CC[NH2+][C@@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000127389562 187301798 /nfs/dbraw/zinc/30/17/98/187301798.db2.gz HGRMKQOEWVYYRO-IJLUTSLNSA-N 2 2 255.362 -0.179 10 0 CBAELP C[C@@H]1CC[NH2+][C@@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000127389562 187301800 /nfs/dbraw/zinc/30/18/00/187301800.db2.gz HGRMKQOEWVYYRO-IJLUTSLNSA-N 2 2 255.362 -0.179 10 0 CBAELP CC[NH+](CC)CCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000105069521 186040026 /nfs/dbraw/zinc/04/00/26/186040026.db2.gz DTTMAPLEWRRDQF-LBPRGKRZSA-N 2 2 272.393 -0.042 10 0 CBAELP CC[NH+](CC)CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000105069521 186040027 /nfs/dbraw/zinc/04/00/27/186040027.db2.gz DTTMAPLEWRRDQF-LBPRGKRZSA-N 2 2 272.393 -0.042 10 0 CBAELP [NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000108082026 186202867 /nfs/dbraw/zinc/20/28/67/186202867.db2.gz YAFPDANONYENJN-RNJOBUHISA-N 2 2 267.373 -0.192 10 0 CBAELP CC[NH+]1CCN(CC[N@@H+]2CCC(O)=C(C(=O)OC)C2)CC1 ZINC000070460856 351640126 /nfs/dbraw/zinc/64/01/26/351640126.db2.gz RYWSMIRGRLVVPM-CYBMUJFWSA-N 2 2 297.399 -0.312 10 0 CBAELP CC[NH+]1CCN(CC[N@H+]2CCC(O)=C(C(=O)OC)C2)CC1 ZINC000070460856 351640128 /nfs/dbraw/zinc/64/01/28/351640128.db2.gz RYWSMIRGRLVVPM-CYBMUJFWSA-N 2 2 297.399 -0.312 10 0 CBAELP CO[C@H]1COC[C@@H]1Nc1nc(N)[nH+]c2c1CC[NH2+]CC2 ZINC000072431882 351647231 /nfs/dbraw/zinc/64/72/31/351647231.db2.gz 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C[NH+](C)C[C@@H](O)C[NH2+]C[C@@H](O)COCc1ccco1 ZINC000572763002 354897160 /nfs/dbraw/zinc/89/71/60/354897160.db2.gz MZSCZIULIDYMAY-NWDGAFQWSA-N 2 2 272.345 -0.331 10 0 CBAELP CCCNC(=O)CN(C)C(=O)C[N@@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000631844592 356912110 /nfs/dbraw/zinc/91/21/10/356912110.db2.gz YPNPGKBCEZICFJ-RYUDHWBXSA-N 2 2 284.404 -0.502 10 0 CBAELP CCCNC(=O)CN(C)C(=O)C[N@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000631844592 356912113 /nfs/dbraw/zinc/91/21/13/356912113.db2.gz YPNPGKBCEZICFJ-RYUDHWBXSA-N 2 2 284.404 -0.502 10 0 CBAELP CO[C@@H]1C[NH2+][C@@](C)(C(=O)N2CCn3cc[nH+]c3C2)C1 ZINC000638095956 357415839 /nfs/dbraw/zinc/41/58/39/357415839.db2.gz DJXBIMYOVMZXPQ-GXFFZTMASA-N 2 2 264.329 -0.008 10 0 CBAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)C[C@H]1CCC[NH2+]C1 ZINC000638610318 357502527 /nfs/dbraw/zinc/50/25/27/357502527.db2.gz KAEDLTIHABKWGA-NEPJUHHUSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCOC[C@@H]1CNC(=O)C[C@H]1CCC[NH2+]C1 ZINC000638610318 357502530 /nfs/dbraw/zinc/50/25/30/357502530.db2.gz KAEDLTIHABKWGA-NEPJUHHUSA-N 2 2 255.362 -0.177 10 0 CBAELP CO[C@@H]1C[NH2+][C@](C)(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000638275223 357447809 /nfs/dbraw/zinc/44/78/09/357447809.db2.gz ICGJTXZAENEDSI-LOWVWBTDSA-N 2 2 271.361 -0.800 10 0 CBAELP CO[C@@H]1C[NH2+][C@](C)(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000638275223 357447813 /nfs/dbraw/zinc/44/78/13/357447813.db2.gz ICGJTXZAENEDSI-LOWVWBTDSA-N 2 2 271.361 -0.800 10 0 CBAELP C[C@@H](NC(=O)C[N@@H+]1CC[C@@H]([NH3+])C(C)(C)C1)C(=O)N(C)C ZINC000261893894 296049015 /nfs/dbraw/zinc/04/90/15/296049015.db2.gz VTRSTHSBSNHYKT-GHMZBOCLSA-N 2 2 284.404 -0.362 10 0 CBAELP C[C@@H](NC(=O)C[N@H+]1CC[C@@H]([NH3+])C(C)(C)C1)C(=O)N(C)C ZINC000261893894 296049017 /nfs/dbraw/zinc/04/90/17/296049017.db2.gz VTRSTHSBSNHYKT-GHMZBOCLSA-N 2 2 284.404 -0.362 10 0 CBAELP C[C@@H](CNC(=O)C[C@H]1CCC[NH2+]1)[NH+]1CCOCC1 ZINC000164915188 372822721 /nfs/dbraw/zinc/82/27/21/372822721.db2.gz GHIOVONECJAVQC-NWDGAFQWSA-N 2 2 255.362 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CN(C)C(=O)C[NH+]1CCN(C(=O)C[C@@H]2CCC[NH2+]C2)CC1 ZINC000054307713 544422196 /nfs/dbraw/zinc/42/21/96/544422196.db2.gz HHJOHOICKMKOOD-ZDUSSCGKSA-N 2 2 296.415 -0.392 10 0 CBAELP CC(C)[NH2+]CC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000062976849 544422444 /nfs/dbraw/zinc/42/24/44/544422444.db2.gz FJQSMKQEVGFKLF-LBPRGKRZSA-N 2 2 255.362 -0.083 10 0 CBAELP O=C([C@@H]1COCC[NH2+]1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000088370365 544433095 /nfs/dbraw/zinc/43/30/95/544433095.db2.gz MLIRNAIGFHLXNV-STQMWFEESA-N 2 2 283.372 -0.702 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)C2CCC([NH3+])CC2)C1 ZINC000091669032 544439080 /nfs/dbraw/zinc/43/90/80/544439080.db2.gz SBAGPFMESXXJRD-HTAVTVPLSA-N 2 2 255.362 -0.049 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)C2CCC([NH3+])CC2)C1 ZINC000091669032 544439084 /nfs/dbraw/zinc/43/90/84/544439084.db2.gz SBAGPFMESXXJRD-HTAVTVPLSA-N 2 2 255.362 -0.049 10 0 CBAELP CC[N@H+](CC(=O)NC[C@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000132798088 544462238 /nfs/dbraw/zinc/46/22/38/544462238.db2.gz RURWNEVFNBPAMH-ZDUSSCGKSA-N 2 2 285.388 -0.720 10 0 CBAELP CC[N@@H+](CC(=O)NC[C@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000132798088 544462242 /nfs/dbraw/zinc/46/22/42/544462242.db2.gz RURWNEVFNBPAMH-ZDUSSCGKSA-N 2 2 285.388 -0.720 10 0 CBAELP CC(C)[C@H]([NH3+])CC(=O)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000136377370 544463738 /nfs/dbraw/zinc/46/37/38/544463738.db2.gz FJHUOMUSSMSYPU-GFCCVEGCSA-N 2 2 284.404 -0.408 10 0 CBAELP COC[C@@H]([NH3+])C(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000167840181 544478455 /nfs/dbraw/zinc/47/84/55/544478455.db2.gz MEOQEYMWKAFEOY-NWDGAFQWSA-N 2 2 271.361 -0.717 10 0 CBAELP Cn1ncc2c1nc[nH+]c2NC[C@@H](O)C[NH+]1CCOCC1 ZINC000192942491 544488681 /nfs/dbraw/zinc/48/86/81/544488681.db2.gz ZTKXLGLNMOLNPC-SNVBAGLBSA-N 2 2 292.343 -0.532 10 0 CBAELP C[C@@H]1[NH2+]CC[C@@H]1C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000221625262 544490443 /nfs/dbraw/zinc/49/04/43/544490443.db2.gz OGORUGBIMOINRC-XQQFMLRXSA-N 2 2 267.373 -0.083 10 0 CBAELP CCC[C@@H]([NH3+])C(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000236892611 544507902 /nfs/dbraw/zinc/50/79/02/544507902.db2.gz VXWGARGXOUWNTE-NWDGAFQWSA-N 2 2 273.377 -0.735 10 0 CBAELP CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000245608191 544510474 /nfs/dbraw/zinc/51/04/74/544510474.db2.gz KRQBWCKROQNMFQ-KGLIPLIRSA-N 2 2 299.415 -0.330 10 0 CBAELP CC[N@H+]1CCCC[C@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000245608191 544510481 /nfs/dbraw/zinc/51/04/81/544510481.db2.gz KRQBWCKROQNMFQ-KGLIPLIRSA-N 2 2 299.415 -0.330 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@H+](C[C@H](O)C[NH+](C)C(C)C)C1 ZINC000310758146 544528534 /nfs/dbraw/zinc/52/85/34/544528534.db2.gz AILXNMIIOBDJPI-YNEHKIRRSA-N 2 2 260.378 -0.231 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@@H+](C[C@H](O)C[NH+](C)C(C)C)C1 ZINC000310758146 544528536 /nfs/dbraw/zinc/52/85/36/544528536.db2.gz AILXNMIIOBDJPI-YNEHKIRRSA-N 2 2 260.378 -0.231 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[NH+](C[C@H](O)C[N@H+](C)C(C)C)C1 ZINC000310758146 544528540 /nfs/dbraw/zinc/52/85/40/544528540.db2.gz AILXNMIIOBDJPI-YNEHKIRRSA-N 2 2 260.378 -0.231 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[NH+](C[C@H](O)C[N@@H+](C)C(C)C)C1 ZINC000310758146 544528542 /nfs/dbraw/zinc/52/85/42/544528542.db2.gz AILXNMIIOBDJPI-YNEHKIRRSA-N 2 2 260.378 -0.231 10 0 CBAELP CCOCC[N@@H+]1CCN(C(=O)[C@@H]2C[NH+](C)CCO2)C[C@H]1C ZINC000174952496 419507866 /nfs/dbraw/zinc/50/78/66/419507866.db2.gz FIDMJNFTRZEZAD-KGLIPLIRSA-N 2 2 299.415 -0.114 10 0 CBAELP CCOCC[N@H+]1CCN(C(=O)[C@@H]2C[NH+](C)CCO2)C[C@H]1C ZINC000174952496 419507875 /nfs/dbraw/zinc/50/78/75/419507875.db2.gz FIDMJNFTRZEZAD-KGLIPLIRSA-N 2 2 299.415 -0.114 10 0 CBAELP CCOCC[NH+]1CCN(C(=O)[C@@H]2C[N@H+](C)CCO2)C[C@H]1C ZINC000174952496 419507879 /nfs/dbraw/zinc/50/78/79/419507879.db2.gz FIDMJNFTRZEZAD-KGLIPLIRSA-N 2 2 299.415 -0.114 10 0 CBAELP CCOCC[NH+]1CCN(C(=O)[C@@H]2C[N@@H+](C)CCO2)C[C@H]1C ZINC000174952496 419507888 /nfs/dbraw/zinc/50/78/88/419507888.db2.gz FIDMJNFTRZEZAD-KGLIPLIRSA-N 2 2 299.415 -0.114 10 0 CBAELP CC(C)(C)[N@H+]1CC[C@H](NC(=O)[C@@H]2COCC[NH2+]2)C1 ZINC000662853515 419749713 /nfs/dbraw/zinc/74/97/13/419749713.db2.gz PLIRYTBJQIEAHN-QWRGUYRKSA-N 2 2 255.362 -0.036 10 0 CBAELP O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662906274 419769402 /nfs/dbraw/zinc/76/94/02/419769402.db2.gz LMQWDBUTAMONON-GHMZBOCLSA-N 2 2 288.342 -0.510 10 0 CBAELP O=C(NC[C@@H]1C[N@H+]2CCN1CCC2)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662906274 419769412 /nfs/dbraw/zinc/76/94/12/419769412.db2.gz LMQWDBUTAMONON-GHMZBOCLSA-N 2 2 288.342 -0.510 10 0 CBAELP CC[NH+]1CCN(C(=O)[C@@]2(COC)CCC[NH2+]2)CC1 ZINC000649275672 419858043 /nfs/dbraw/zinc/85/80/43/419858043.db2.gz ZVVMDMZOHDWYDX-ZDUSSCGKSA-N 2 2 255.362 -0.081 10 0 CBAELP O=C(NCCCn1cc[nH+]c1)[C@H]1C[NH2+]CCOC1 ZINC000649276346 419857572 /nfs/dbraw/zinc/85/75/72/419857572.db2.gz OTTFXGPHUZXQCM-NSHDSACASA-N 2 2 252.318 -0.375 10 0 CBAELP O=C([C@@H]1C[NH2+]CCOC1)N1CCn2cc[nH+]c2C1 ZINC000649318028 419879799 /nfs/dbraw/zinc/87/97/99/419879799.db2.gz MLXSXODUYNGXFO-SNVBAGLBSA-N 2 2 250.302 -0.539 10 0 CBAELP 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SPOLVONUULCVEX-NSHDSACASA-N 2 2 258.366 -0.432 10 0 CBAELP CC(C)[C@@H]([NH3+])CC(=O)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000136377410 544463654 /nfs/dbraw/zinc/46/36/54/544463654.db2.gz FJHUOMUSSMSYPU-LBPRGKRZSA-N 2 2 284.404 -0.408 10 0 CBAELP COC[C@@H]([NH3+])C(=O)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000167840382 544479342 /nfs/dbraw/zinc/47/93/42/544479342.db2.gz MEOQEYMWKAFEOY-VXGBXAGGSA-N 2 2 271.361 -0.717 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)CC[C@H]2CC[NH2+]C2)C1 ZINC000250370902 544513767 /nfs/dbraw/zinc/51/37/67/544513767.db2.gz IQQBUOBKJKMGOR-NWDGAFQWSA-N 2 2 255.362 -0.177 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)CC[C@H]2CC[NH2+]C2)C1 ZINC000250370902 544513773 /nfs/dbraw/zinc/51/37/73/544513773.db2.gz IQQBUOBKJKMGOR-NWDGAFQWSA-N 2 2 255.362 -0.177 10 0 CBAELP [NH3+]C1C[C@H]2CCC[C@@H](C1)C2NC(=O)CN1CC[NH2+]CC1=O ZINC000261890922 544518072 /nfs/dbraw/zinc/51/80/72/544518072.db2.gz QKCCBGKFLOUDHI-QOARYFPJSA-N 2 2 294.399 -0.560 10 0 CBAELP C[C@H]1C[N@H+](Cc2nc(N)nc(N(C)C)n2)C[C@@H]1C[NH3+] 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ZINC000674465655 544909173 /nfs/dbraw/zinc/90/91/73/544909173.db2.gz RIIKWESBYGQAKS-XHSDSOJGSA-N 2 2 294.395 -0.093 10 0 CBAELP C[NH+](Cc1ccccc1)C[C@H](O)C[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000674465655 544909176 /nfs/dbraw/zinc/90/91/76/544909176.db2.gz RIIKWESBYGQAKS-XHSDSOJGSA-N 2 2 294.395 -0.093 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1CC[C@H](CCO)C1 ZINC000311162333 262198180 /nfs/dbraw/zinc/19/81/80/262198180.db2.gz PVFOGGSQBQMESK-OLZOCXBDSA-N 2 2 260.378 -0.370 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1CC[C@H](CCO)C1 ZINC000311162333 262198181 /nfs/dbraw/zinc/19/81/81/262198181.db2.gz PVFOGGSQBQMESK-OLZOCXBDSA-N 2 2 260.378 -0.370 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000311162333 262198182 /nfs/dbraw/zinc/19/81/82/262198182.db2.gz PVFOGGSQBQMESK-OLZOCXBDSA-N 2 2 260.378 -0.370 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1CC[C@H](CCO)C1 ZINC000311162333 262198183 /nfs/dbraw/zinc/19/81/83/262198183.db2.gz PVFOGGSQBQMESK-OLZOCXBDSA-N 2 2 260.378 -0.370 10 0 CBAELP C[NH+](C)CC[NH2+]CCNc1ccnn1C1C[NH2+]C1 ZINC000725258581 545083428 /nfs/dbraw/zinc/08/34/28/545083428.db2.gz UBUCXYDSQZIFSL-UHFFFAOYSA-N 3 2 252.366 -0.410 10 0 CBAELP C[C@@]1(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)CC[NH2+]C1 ZINC000062976730 289133188 /nfs/dbraw/zinc/13/31/88/289133188.db2.gz HUCYCZFSLDIYDZ-TZMCWYRMSA-N 2 2 267.373 -0.081 10 0 CBAELP COC[C@H]([NH3+])C(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000263229841 293117277 /nfs/dbraw/zinc/11/72/77/293117277.db2.gz HSUUIFYAZHVGOX-UTUOFQBUSA-N 2 2 287.404 -0.036 10 0 CBAELP C(CN1CC[C@H]2OCC[NH2+][C@H]2C1)C[NH+]1CCOCC1 ZINC000580455814 330141669 /nfs/dbraw/zinc/14/16/69/330141669.db2.gz RJNHGVSFTXJEMH-UONOGXRCSA-N 2 2 269.389 -0.229 10 0 CBAELP C[C@@H]1[C@@H](O)CCC[N@@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862569 336133147 /nfs/dbraw/zinc/13/31/47/336133147.db2.gz DQTNHDWTEURSIK-NEPJUHHUSA-N 2 2 255.362 -0.394 10 0 CBAELP C[C@@H]1[C@@H](O)CCC[N@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862569 336133149 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CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)Cn1cc[nH+]c1 ZINC000049235414 524077880 /nfs/dbraw/zinc/07/78/80/524077880.db2.gz HPJCTDMAEQEPFE-RKDXNWHRSA-N 2 2 253.306 -0.295 10 0 CBAELP C[C@@H]([NH3+])C(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000157360638 524986529 /nfs/dbraw/zinc/98/65/29/524986529.db2.gz UEGYDVVYAIAUSO-DTWKUNHWSA-N 2 2 256.375 -0.031 10 0 CBAELP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000037800880 656004186 /nfs/dbraw/zinc/00/41/86/656004186.db2.gz WSULKTCUXNXQHD-LLVKDONJSA-N 2 2 296.396 -0.405 10 0 CBAELP CN1CC[N@H+](C)[C@@H](CNC(=O)CC[C@H]2CCC[NH2+]2)C1 ZINC000261594067 656125531 /nfs/dbraw/zinc/12/55/31/656125531.db2.gz NHUKRPQFKGVPBH-OLZOCXBDSA-N 2 2 268.405 -0.119 10 0 CBAELP CN1CC[N@@H+](C)[C@@H](CNC(=O)CC[C@H]2CCC[NH2+]2)C1 ZINC000261594067 656125532 /nfs/dbraw/zinc/12/55/32/656125532.db2.gz NHUKRPQFKGVPBH-OLZOCXBDSA-N 2 2 268.405 -0.119 10 0 CBAELP C[C@@H]1COCC[N@@H+]1CCNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261865601 656127127 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290.404 -0.163 10 0 CBAELP Cn1cc[nH+]c1CCN1C(=O)N(C)C2(CC[NH2+]CC2)C1=O ZINC000095508141 185000760 /nfs/dbraw/zinc/00/07/60/185000760.db2.gz SSVWPCANZFMREC-UHFFFAOYSA-N 2 2 291.355 -0.021 10 0 CBAELP C[C@@H]1CC[NH2+][C@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000127389130 187301133 /nfs/dbraw/zinc/30/11/33/187301133.db2.gz HGRMKQOEWVYYRO-UTUOFQBUSA-N 2 2 255.362 -0.179 10 0 CBAELP C[C@@H]1CC[NH2+][C@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000127389130 187301135 /nfs/dbraw/zinc/30/11/35/187301135.db2.gz HGRMKQOEWVYYRO-UTUOFQBUSA-N 2 2 255.362 -0.179 10 0 CBAELP CC[NH+]1CCN(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000105282878 186049897 /nfs/dbraw/zinc/04/98/97/186049897.db2.gz DHNTZIREADVISZ-LBPRGKRZSA-N 2 2 270.377 -0.336 10 0 CBAELP CC[NH+]1CCN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000105282878 186049898 /nfs/dbraw/zinc/04/98/98/186049898.db2.gz DHNTZIREADVISZ-LBPRGKRZSA-N 2 2 270.377 -0.336 10 0 CBAELP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@H]2CCCO)CC1 ZINC000052761791 351521581 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/nfs/dbraw/zinc/31/40/24/288314024.db2.gz LTTHPTQGLCAZMS-QLFBSQMISA-N 2 2 283.416 -0.152 10 0 CBAELP C[NH+](C)CCN1CC[NH+](CC[C@@](C)([NH3+])C(=O)[O-])CC1 ZINC000061653061 521765019 /nfs/dbraw/zinc/76/50/19/521765019.db2.gz YKCBBKPHTLHTQD-CYBMUJFWSA-N 2 2 272.393 -0.642 10 0 CBAELP CCC[NH+]1CCN([C@H]2CS(=O)(=O)C[C@@H]2[NH3+])CC1 ZINC000054492805 519860228 /nfs/dbraw/zinc/86/02/28/519860228.db2.gz VMCULHRMUMSYNV-QWRGUYRKSA-N 2 2 261.391 -0.862 10 0 CBAELP CCCNC(=O)[C@H](C)[NH2+]C[C@@H](O)C[NH+]1CCCC1 ZINC000049203396 519892324 /nfs/dbraw/zinc/89/23/24/519892324.db2.gz ACSHCTFIUUTKKW-NWDGAFQWSA-N 2 2 257.378 -0.053 10 0 CBAELP COCC[N@H+](C)CCNC(=O)c1cccc(NN)[nH+]1 ZINC000061401292 523599581 /nfs/dbraw/zinc/59/95/81/523599581.db2.gz KLYSXWHNOOIDDH-UHFFFAOYSA-N 2 2 267.333 -0.325 10 0 CBAELP COCC[N@@H+](C)CCNC(=O)c1cccc(NN)[nH+]1 ZINC000061401292 523599585 /nfs/dbraw/zinc/59/95/85/523599585.db2.gz KLYSXWHNOOIDDH-UHFFFAOYSA-N 2 2 267.333 -0.325 10 0 CBAELP C[C@@H](C[NH3+])C[NH+]1CCN(C(=O)c2cc[nH]n2)CC1 ZINC000062775078 524581296 /nfs/dbraw/zinc/58/12/96/524581296.db2.gz BTGYEKBHOYTVFY-JTQLQIEISA-N 2 2 251.334 -0.238 10 0 CBAELP C[C@@H](C[NH3+])C[NH+]1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000062775078 524581303 /nfs/dbraw/zinc/58/13/03/524581303.db2.gz BTGYEKBHOYTVFY-JTQLQIEISA-N 2 2 251.334 -0.238 10 0 CBAELP C[C@@H](Cn1cc[nH+]c1)NS(=O)(=O)C[C@H]1CCC[NH2+]1 ZINC000049645865 524962347 /nfs/dbraw/zinc/96/23/47/524962347.db2.gz MUPVVKGXNXUMMB-WDEREUQCSA-N 2 2 272.374 -0.057 10 0 CBAELP C[C@@H](Cn1cc[nH+]c1)NS(=O)(=O)N(C)CCC[NH3+] ZINC000049236519 524963405 /nfs/dbraw/zinc/96/34/05/524963405.db2.gz ZOQWCMPBPNPDDM-JTQLQIEISA-N 2 2 275.378 -0.613 10 0 CBAELP NC(=O)C[NH+](CC(N)=O)[C@H]1CCCCC[C@H]1C[NH3+] ZINC000061806125 527207973 /nfs/dbraw/zinc/20/79/73/527207973.db2.gz UUQBDHUCJXAEAO-UWVGGRQHSA-N 2 2 256.350 -0.833 10 0 CBAELP CCOCC[NH+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)CC1 ZINC000262098627 535601084 /nfs/dbraw/zinc/60/10/84/535601084.db2.gz UXCOHOGOECOANA-CQSZACIVSA-N 2 2 299.415 -0.079 10 0 CBAELP C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000223927463 582129244 /nfs/dbraw/zinc/12/92/44/582129244.db2.gz UXKDSJKUOKHMIW-JHJVBQTASA-N 2 2 267.373 -0.225 10 0 CBAELP O=S(=O)(N1CC[NH2+]CC1)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000226836883 656107771 /nfs/dbraw/zinc/10/77/71/656107771.db2.gz UZICFBHEAUYODL-GFCCVEGCSA-N 2 2 288.417 -0.694 10 0 CBAELP O=S(=O)(N1CC[NH2+]CC1)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000226836883 656107775 /nfs/dbraw/zinc/10/77/75/656107775.db2.gz UZICFBHEAUYODL-GFCCVEGCSA-N 2 2 288.417 -0.694 10 0 CBAELP C[C@@H]1CN(C(=O)[C@@]2(F)CC[NH2+]C2)C[C@H]1[NH+]1CCOCC1 ZINC000252671471 656123392 /nfs/dbraw/zinc/12/33/92/656123392.db2.gz VWHPGKQMAQQMQR-YRGRVCCFSA-N 2 2 285.363 -0.133 10 0 CBAELP C[C@H]1COCC[N@@H+]1CCNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261865592 656127295 /nfs/dbraw/zinc/12/72/95/656127295.db2.gz SNTXJQWRXNJCSP-AAEUAGOBSA-N 2 2 285.388 -0.423 10 0 CBAELP C[C@H]1COCC[N@H+]1CCNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261865592 656127297 /nfs/dbraw/zinc/12/72/97/656127297.db2.gz SNTXJQWRXNJCSP-AAEUAGOBSA-N 2 2 285.388 -0.423 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000312686851 656146863 /nfs/dbraw/zinc/14/68/63/656146863.db2.gz DQKZLYLJEDVOSF-AVGNSLFASA-N 2 2 288.388 -0.334 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000312686851 656146865 /nfs/dbraw/zinc/14/68/65/656146865.db2.gz DQKZLYLJEDVOSF-AVGNSLFASA-N 2 2 288.388 -0.334 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000312686851 656146867 /nfs/dbraw/zinc/14/68/67/656146867.db2.gz DQKZLYLJEDVOSF-AVGNSLFASA-N 2 2 288.388 -0.334 10 0 CBAELP C[N@@H+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)CCC1(C)C ZINC000712672326 656211405 /nfs/dbraw/zinc/21/14/05/656211405.db2.gz VGTXQPPRVQIFAJ-NSHDSACASA-N 2 2 255.362 -0.083 10 0 CBAELP C[N@H+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)CCC1(C)C ZINC000712672326 656211407 /nfs/dbraw/zinc/21/14/07/656211407.db2.gz VGTXQPPRVQIFAJ-NSHDSACASA-N 2 2 255.362 -0.083 10 0 CBAELP C[NH+](C)C[C@H]1CN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)CCO1 ZINC000263263093 282138372 /nfs/dbraw/zinc/13/83/72/282138372.db2.gz RFKGPGAVHDHHRZ-UWVGGRQHSA-N 2 2 277.315 -0.227 10 0 CBAELP Cc1c[nH]c(CN(C)C(=O)C2CC[NH+](CC(N)=O)CC2)[nH+]1 ZINC000091665575 180221121 /nfs/dbraw/zinc/22/11/21/180221121.db2.gz PTEIZAXIJQSIIB-UHFFFAOYSA-N 2 2 293.371 -0.126 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@H+](C[C@@H](O)C[NH+](C)C2CC2)C1 ZINC000352092258 219316814 /nfs/dbraw/zinc/31/68/14/219316814.db2.gz JZDLFNUDCJIYEN-RWMBFGLXSA-N 2 2 258.362 -0.477 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@@H+](C[C@@H](O)C[NH+](C)C2CC2)C1 ZINC000352092258 219316816 /nfs/dbraw/zinc/31/68/16/219316816.db2.gz JZDLFNUDCJIYEN-RWMBFGLXSA-N 2 2 258.362 -0.477 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[NH+](C[C@@H](O)C[N@H+](C)C2CC2)C1 ZINC000352092258 219316819 /nfs/dbraw/zinc/31/68/19/219316819.db2.gz JZDLFNUDCJIYEN-RWMBFGLXSA-N 2 2 258.362 -0.477 10 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CC[NH+](CC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000151850848 351936500 /nfs/dbraw/zinc/93/65/00/351936500.db2.gz GOPDJBJYUCKXPD-GFCCVEGCSA-N 2 2 255.362 -0.083 10 0 CBAELP COCC[N@@H+]1CCN(C(=O)[C@@H]2CSC[NH2+]2)C[C@@H]1C ZINC000168033428 351991289 /nfs/dbraw/zinc/99/12/89/351991289.db2.gz RYENBUVIQZJSPX-QWRGUYRKSA-N 2 2 273.402 -0.172 10 0 CBAELP COCC[N@H+]1CCN(C(=O)[C@@H]2CSC[NH2+]2)C[C@@H]1C ZINC000168033428 351991291 /nfs/dbraw/zinc/99/12/91/351991291.db2.gz RYENBUVIQZJSPX-QWRGUYRKSA-N 2 2 273.402 -0.172 10 0 CBAELP CC[C@H]1CN(C(=O)C[NH+](C)C)CC[N@@H+]1C[C@H](C)O ZINC000248507019 352353845 /nfs/dbraw/zinc/35/38/45/352353845.db2.gz XCZQKOZYAGFJAV-RYUDHWBXSA-N 2 2 257.378 -0.148 10 0 CBAELP CC[C@H]1CN(C(=O)C[NH+](C)C)CC[N@H+]1C[C@H](C)O ZINC000248507019 352353847 /nfs/dbraw/zinc/35/38/47/352353847.db2.gz XCZQKOZYAGFJAV-RYUDHWBXSA-N 2 2 257.378 -0.148 10 0 CBAELP CCOCC[N@@H+]1CCN(C(=O)[C@H]2C[NH+](C)CCO2)C[C@H]1C ZINC000245453178 352320874 /nfs/dbraw/zinc/32/08/74/352320874.db2.gz 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C[NH+]1CCO[C@H](CNC(=O)NC[C@@H]2CCC[N@H+](C)C2)C1 ZINC000108575153 351797397 /nfs/dbraw/zinc/79/73/97/351797397.db2.gz OBEZPLNINKSOTM-QWHCGFSZSA-N 2 2 284.404 -0.042 10 0 CBAELP C[NH+]1CCC[C@@H](CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000108575153 351797399 /nfs/dbraw/zinc/79/73/99/351797399.db2.gz OBEZPLNINKSOTM-QWHCGFSZSA-N 2 2 284.404 -0.042 10 0 CBAELP C[NH+]1CCC[C@@H](CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000108575153 351797400 /nfs/dbraw/zinc/79/74/00/351797400.db2.gz OBEZPLNINKSOTM-QWHCGFSZSA-N 2 2 284.404 -0.042 10 0 CBAELP Nc1nc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cc(NCCO)[nH+]1 ZINC000095359737 351769928 /nfs/dbraw/zinc/76/99/28/351769928.db2.gz FRBCNLWWIOHIJP-ZJUUUORDSA-N 2 2 278.360 -0.364 10 0 CBAELP [NH3+]C[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccccc1 ZINC000131703729 351887224 /nfs/dbraw/zinc/88/72/24/351887224.db2.gz MLWHNBGTNYLVAQ-SNVBAGLBSA-N 2 2 255.343 -0.392 10 0 CBAELP C[C@H]1CN(C(=O)C[NH+](C)C)C[C@@H]1[NH+]1CCOCC1 ZINC000173979969 352042911 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ZINC000394020935 544579241 /nfs/dbraw/zinc/57/92/41/544579241.db2.gz IZRBXPDULHTIKJ-UONOGXRCSA-N 2 2 271.405 -0.295 10 0 CBAELP CC[NH+](C)C[C@@H](O)C[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000394020935 544579244 /nfs/dbraw/zinc/57/92/44/544579244.db2.gz IZRBXPDULHTIKJ-UONOGXRCSA-N 2 2 271.405 -0.295 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1C[C@H](OC)C[C@H]1CO ZINC000394061426 544579777 /nfs/dbraw/zinc/57/97/77/544579777.db2.gz YSCJJTHSZNBTSF-RWMBFGLXSA-N 2 2 276.377 -0.993 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1C[C@H](OC)C[C@H]1CO ZINC000394061426 544579780 /nfs/dbraw/zinc/57/97/80/544579780.db2.gz YSCJJTHSZNBTSF-RWMBFGLXSA-N 2 2 276.377 -0.993 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@H](OC)C[C@H]1CO ZINC000394061426 544579781 /nfs/dbraw/zinc/57/97/81/544579781.db2.gz YSCJJTHSZNBTSF-RWMBFGLXSA-N 2 2 276.377 -0.993 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1C[C@H](OC)C[C@H]1CO ZINC000394061426 544579784 /nfs/dbraw/zinc/57/97/84/544579784.db2.gz YSCJJTHSZNBTSF-RWMBFGLXSA-N 2 2 276.377 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[NH3+]C[C@H]1CC[C@@H](C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)O1 ZINC000094571819 295274635 /nfs/dbraw/zinc/27/46/35/295274635.db2.gz OFMMAZXQTFTITC-XQQFMLRXSA-N 2 2 283.372 -0.574 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1CCC[C@H](O)[C@@H]1C ZINC000395193804 329279034 /nfs/dbraw/zinc/27/90/34/329279034.db2.gz XKOZCKUIICTLHY-AVGNSLFASA-N 2 2 260.378 -0.229 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@H](O)[C@@H]1C ZINC000395193804 329279036 /nfs/dbraw/zinc/27/90/36/329279036.db2.gz XKOZCKUIICTLHY-AVGNSLFASA-N 2 2 260.378 -0.229 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000395193804 329279038 /nfs/dbraw/zinc/27/90/38/329279038.db2.gz XKOZCKUIICTLHY-AVGNSLFASA-N 2 2 260.378 -0.229 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1CCC[C@H](O)[C@@H]1C ZINC000395193804 329279039 /nfs/dbraw/zinc/27/90/39/329279039.db2.gz XKOZCKUIICTLHY-AVGNSLFASA-N 2 2 260.378 -0.229 10 0 CBAELP C(CN1CC[C@@H]2OCC[NH2+][C@@H]2C1)C[NH+]1CCOCC1 ZINC000580455813 330141828 /nfs/dbraw/zinc/14/18/28/330141828.db2.gz RJNHGVSFTXJEMH-KGLIPLIRSA-N 2 2 269.389 -0.229 10 0 CBAELP CC[NH2+][C@H](CCN1CCn2cc[nH+]c2C1)C(N)=O ZINC000062534084 520189609 /nfs/dbraw/zinc/18/96/09/520189609.db2.gz CSYRKCLYYNBSEY-SNVBAGLBSA-N 2 2 251.334 -0.448 10 0 CBAELP CC[NH2+][C@H](CC[N@H+](CCOC)[C@@H](C)COC)C(N)=O ZINC000062524337 520190223 /nfs/dbraw/zinc/19/02/23/520190223.db2.gz CIJBWLCDSPRTLB-NWDGAFQWSA-N 2 2 275.393 -0.177 10 0 CBAELP CC[NH2+][C@H](CC[N@@H+](CCOC)[C@@H](C)COC)C(N)=O ZINC000062524337 520190229 /nfs/dbraw/zinc/19/02/29/520190229.db2.gz CIJBWLCDSPRTLB-NWDGAFQWSA-N 2 2 275.393 -0.177 10 0 CBAELP COCCNC(=O)C[N@H+](C)Cc1cc[nH+]c(NN)c1 ZINC000052720666 523891357 /nfs/dbraw/zinc/89/13/57/523891357.db2.gz OJLGLHXMGIPFFY-UHFFFAOYSA-N 2 2 267.333 -0.438 10 0 CBAELP COCCNC(=O)C[N@@H+](C)Cc1cc[nH+]c(NN)c1 ZINC000052720666 523891359 /nfs/dbraw/zinc/89/13/59/523891359.db2.gz OJLGLHXMGIPFFY-UHFFFAOYSA-N 2 2 267.333 -0.438 10 0 CBAELP CN(C(=O)[C@H]([NH3+])CCS(C)(=O)=O)C1CC[NH+](C)CC1 ZINC000055368237 523904749 /nfs/dbraw/zinc/90/47/49/523904749.db2.gz BRLFQYMTDQKZFD-LLVKDONJSA-N 2 2 291.417 -0.699 10 0 CBAELP C[C@H](CC[NH+](C)C)[NH2+]CC(=O)N1CC[NH+](C)CC1 ZINC000049557776 524161732 /nfs/dbraw/zinc/16/17/32/524161732.db2.gz SGNVINQRNGDMJR-GFCCVEGCSA-N 3 2 256.394 -0.310 10 0 CBAELP C[C@H](CC[NH+](C)C)NCC(=O)N1CC[NH+](C)CC1 ZINC000049557776 524161745 /nfs/dbraw/zinc/16/17/45/524161745.db2.gz SGNVINQRNGDMJR-GFCCVEGCSA-N 2 2 256.394 -0.310 10 0 CBAELP C[C@H](C[NH3+])C[NH+]1CCN(C(=O)c2ccnn2C)CC1 ZINC000061665142 524306403 /nfs/dbraw/zinc/30/64/03/524306403.db2.gz KSHDQBRUMWUCIP-LLVKDONJSA-N 2 2 265.361 -0.227 10 0 CBAELP C[C@@H](Cn1cc[nH+]c1)NS(=O)(=O)CCCC[NH3+] ZINC000049236526 524962475 /nfs/dbraw/zinc/96/24/75/524962475.db2.gz OSCNKLONYKOXRS-JTQLQIEISA-N 2 2 260.363 -0.070 10 0 CBAELP CC[N@@H+]1CCO[C@H](C[NH2+]C[C@@H](O)COCCOC)C1 ZINC000233479234 582129686 /nfs/dbraw/zinc/12/96/86/582129686.db2.gz QFJQIBQMNSZLEL-CHWSQXEVSA-N 2 2 276.377 -0.679 10 0 CBAELP CC[N@H+]1CCO[C@H](C[NH2+]C[C@@H](O)COCCOC)C1 ZINC000233479234 582129687 /nfs/dbraw/zinc/12/96/87/582129687.db2.gz QFJQIBQMNSZLEL-CHWSQXEVSA-N 2 2 276.377 -0.679 10 0 CBAELP CC(C)[C@@H]([NH3+])c1nc(N2CC[NH+](CCO)CC2)no1 ZINC000757124740 582305007 /nfs/dbraw/zinc/30/50/07/582305007.db2.gz ONKDZQZOIXHPCJ-SNVBAGLBSA-N 2 2 269.349 -0.160 10 0 CBAELP O=C(C1C[NH+]([C@@H]2CCOC2)C1)N1CCn2cc[nH+]c2C1 ZINC000896307011 584695215 /nfs/dbraw/zinc/69/52/15/584695215.db2.gz UKFTVKVBCYRBQV-GFCCVEGCSA-N 2 2 276.340 -0.054 10 0 CBAELP C[C@H](CNC(=O)C[C@H]1CSCC[NH2+]1)[NH+]1CCOCC1 ZINC000237417776 656116942 /nfs/dbraw/zinc/11/69/42/656116942.db2.gz MOEUJDIBNFXULE-NEPJUHHUSA-N 2 2 287.429 -0.082 10 0 CBAELP COCCOC[C@H](O)C[N@@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] ZINC000708985504 656195207 /nfs/dbraw/zinc/19/52/07/656195207.db2.gz PMHBHZBKDLVOIK-FRRDWIJNSA-N 2 2 276.377 -0.552 10 0 CBAELP COCCOC[C@H](O)C[N@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] ZINC000708985504 656195209 /nfs/dbraw/zinc/19/52/09/656195209.db2.gz PMHBHZBKDLVOIK-FRRDWIJNSA-N 2 2 276.377 -0.552 10 0 CBAELP C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H]1CCC[C@@H]1[NH3+] ZINC000085360179 179032470 /nfs/dbraw/zinc/03/24/70/179032470.db2.gz FLOTZNUWEUOGNS-WOPDTQHZSA-N 2 2 255.362 -0.049 10 0 CBAELP COCC[N@H+](C)CCNC(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000104798011 186022746 /nfs/dbraw/zinc/02/27/46/186022746.db2.gz VHAJGAXNBSTLMS-GFCCVEGCSA-N 2 2 288.392 -0.806 10 0 CBAELP COCC[N@@H+](C)CCNC(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000104798011 186022747 /nfs/dbraw/zinc/02/27/47/186022747.db2.gz VHAJGAXNBSTLMS-GFCCVEGCSA-N 2 2 288.392 -0.806 10 0 CBAELP COCC[NH+](C)CCNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000104798011 186022748 /nfs/dbraw/zinc/02/27/48/186022748.db2.gz VHAJGAXNBSTLMS-GFCCVEGCSA-N 2 2 288.392 -0.806 10 0 CBAELP COCC[NH+](C)CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000104798011 186022750 /nfs/dbraw/zinc/02/27/50/186022750.db2.gz VHAJGAXNBSTLMS-GFCCVEGCSA-N 2 2 288.392 -0.806 10 0 CBAELP CN(C)c1[nH+]cc(C[NH2+]C[C@H]2CN(C)CCO2)n1C ZINC000091667561 180223026 /nfs/dbraw/zinc/22/30/26/180223026.db2.gz UFHMOJWORMTFAK-LBPRGKRZSA-N 2 2 267.377 -0.094 10 0 CBAELP CNc1cc(N2CCC[C@H]2C[NH2+][C@H](C)C(N)=O)nc[nH+]1 ZINC000105797619 186071860 /nfs/dbraw/zinc/07/18/60/186071860.db2.gz NZIHNUOYDLMPMN-ZJUUUORDSA-N 2 2 278.360 -0.050 10 0 CBAELP COCC[N@@H+]1CCCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000088371184 351725215 /nfs/dbraw/zinc/72/52/15/351725215.db2.gz QJADTHFNPWPRDF-GFCCVEGCSA-N 2 2 271.361 -0.845 10 0 CBAELP COCC[N@H+]1CCCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000088371184 351725216 /nfs/dbraw/zinc/72/52/16/351725216.db2.gz QJADTHFNPWPRDF-GFCCVEGCSA-N 2 2 271.361 -0.845 10 0 CBAELP C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000097093686 351775759 /nfs/dbraw/zinc/77/57/59/351775759.db2.gz QQTIHPSZQZWLGI-WOPDTQHZSA-N 2 2 255.362 -0.049 10 0 CBAELP CC[C@]1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CCC[NH2+]1 ZINC000122276930 187024004 /nfs/dbraw/zinc/02/40/04/187024004.db2.gz UINIHFFAFNQTBI-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP CC[C@]1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CCC[NH2+]1 ZINC000122276930 187024005 /nfs/dbraw/zinc/02/40/05/187024005.db2.gz UINIHFFAFNQTBI-WCQYABFASA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)c2ccnc(C[NH3+])c2)C1 ZINC000130388365 351879384 /nfs/dbraw/zinc/87/93/84/351879384.db2.gz SRJUCDZPYJYBSH-GFCCVEGCSA-N 2 2 264.329 -0.399 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)c2ccnc(C[NH3+])c2)C1 ZINC000130388365 351879388 /nfs/dbraw/zinc/87/93/88/351879388.db2.gz SRJUCDZPYJYBSH-GFCCVEGCSA-N 2 2 264.329 -0.399 10 0 CBAELP CC(C)[N@H+](C)CC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000128062738 351864811 /nfs/dbraw/zinc/86/48/11/351864811.db2.gz XLDUTZIGVTYERX-GFCCVEGCSA-N 2 2 273.377 -0.864 10 0 CBAELP CC(C)[N@@H+](C)CC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000128062738 351864814 /nfs/dbraw/zinc/86/48/14/351864814.db2.gz XLDUTZIGVTYERX-GFCCVEGCSA-N 2 2 273.377 -0.864 10 0 CBAELP C[NH+](C)C[C@H]1CCN(C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000129908202 351875952 /nfs/dbraw/zinc/87/59/52/351875952.db2.gz WVQYNWDHHNDEPK-OLZOCXBDSA-N 2 2 284.404 -0.090 10 0 CBAELP C[NH+](C)C[C@H]1CCN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000129908202 351875957 /nfs/dbraw/zinc/87/59/57/351875957.db2.gz WVQYNWDHHNDEPK-OLZOCXBDSA-N 2 2 284.404 -0.090 10 0 CBAELP [NH3+]C[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccccc1 ZINC000131703513 351887886 /nfs/dbraw/zinc/88/78/86/351887886.db2.gz MLWHNBGTNYLVAQ-JTQLQIEISA-N 2 2 255.343 -0.392 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000133540578 351899987 /nfs/dbraw/zinc/89/99/87/351899987.db2.gz NKDSTCPERUXICI-DGCLKSJQSA-N 2 2 255.362 -0.035 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000133540578 351899990 /nfs/dbraw/zinc/89/99/90/351899990.db2.gz NKDSTCPERUXICI-DGCLKSJQSA-N 2 2 255.362 -0.035 10 0 CBAELP COC[C@@H]([NH3+])C(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000159347425 351962353 /nfs/dbraw/zinc/96/23/53/351962353.db2.gz CZTIXFQZODTAFS-CYBMUJFWSA-N 2 2 278.356 -0.301 10 0 CBAELP C[C@@H](CNC(=O)N(C)CC[NH+](C)C)[NH+]1CCOCC1 ZINC000176206821 352063268 /nfs/dbraw/zinc/06/32/68/352063268.db2.gz XRTQDMDRUDZROU-LBPRGKRZSA-N 2 2 272.393 -0.090 10 0 CBAELP CN(CCC[NH+](C)C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000185991369 352122149 /nfs/dbraw/zinc/12/21/49/352122149.db2.gz KIOYKVPPSNCXOQ-LBPRGKRZSA-N 2 2 272.393 -0.090 10 0 CBAELP CN(CCC[NH+](C)C)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000185991369 352122153 /nfs/dbraw/zinc/12/21/53/352122153.db2.gz KIOYKVPPSNCXOQ-LBPRGKRZSA-N 2 2 272.393 -0.090 10 0 CBAELP CC[C@H]1CN(C(=O)C[NH+](C)C)CC[N@@H+]1C[C@@H](C)O ZINC000182737015 352105367 /nfs/dbraw/zinc/10/53/67/352105367.db2.gz XCZQKOZYAGFJAV-NEPJUHHUSA-N 2 2 257.378 -0.148 10 0 CBAELP CC[C@H]1CN(C(=O)C[NH+](C)C)CC[N@H+]1C[C@@H](C)O ZINC000182737015 352105368 /nfs/dbraw/zinc/10/53/68/352105368.db2.gz XCZQKOZYAGFJAV-NEPJUHHUSA-N 2 2 257.378 -0.148 10 0 CBAELP CCC[C@@H]([NH3+])C(=O)N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000236924663 352296371 /nfs/dbraw/zinc/29/63/71/352296371.db2.gz KUWCBZZEXYKLNZ-DGCLKSJQSA-N 2 2 296.415 -0.075 10 0 CBAELP COCC[N@@H+]1CCN(C(=O)[C@H]2C[NH+](C)CCO2)C[C@@H]1C ZINC000245457004 352319975 /nfs/dbraw/zinc/31/99/75/352319975.db2.gz JLLNYJMAUOYDBD-QWHCGFSZSA-N 2 2 285.388 -0.504 10 0 CBAELP COCC[N@H+]1CCN(C(=O)[C@H]2C[NH+](C)CCO2)C[C@@H]1C ZINC000245457004 352319979 /nfs/dbraw/zinc/31/99/79/352319979.db2.gz JLLNYJMAUOYDBD-QWHCGFSZSA-N 2 2 285.388 -0.504 10 0 CBAELP COCC[NH+]1CCN(C(=O)[C@H]2C[N@H+](C)CCO2)C[C@@H]1C ZINC000245457004 352319982 /nfs/dbraw/zinc/31/99/82/352319982.db2.gz JLLNYJMAUOYDBD-QWHCGFSZSA-N 2 2 285.388 -0.504 10 0 CBAELP COCC[NH+]1CCN(C(=O)[C@H]2C[N@@H+](C)CCO2)C[C@@H]1C ZINC000245457004 352319985 /nfs/dbraw/zinc/31/99/85/352319985.db2.gz JLLNYJMAUOYDBD-QWHCGFSZSA-N 2 2 285.388 -0.504 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2C[NH+](C)CCO2)CC[N@@H+]1CCOC ZINC000245452741 352320521 /nfs/dbraw/zinc/32/05/21/352320521.db2.gz DVDIWEJOYYNXGH-ZIAGYGMSSA-N 2 2 299.415 -0.114 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2C[NH+](C)CCO2)CC[N@H+]1CCOC ZINC000245452741 352320525 /nfs/dbraw/zinc/32/05/25/352320525.db2.gz DVDIWEJOYYNXGH-ZIAGYGMSSA-N 2 2 299.415 -0.114 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2C[N@H+](C)CCO2)CC[NH+]1CCOC ZINC000245452741 352320526 /nfs/dbraw/zinc/32/05/26/352320526.db2.gz DVDIWEJOYYNXGH-ZIAGYGMSSA-N 2 2 299.415 -0.114 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@H]2C[N@@H+](C)CCO2)CC[NH+]1CCOC ZINC000245452741 352320531 /nfs/dbraw/zinc/32/05/31/352320531.db2.gz DVDIWEJOYYNXGH-ZIAGYGMSSA-N 2 2 299.415 -0.114 10 0 CBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@@H]2CSC[NH2+]2)C[C@H]1C ZINC000246501553 352333292 /nfs/dbraw/zinc/33/32/92/352333292.db2.gz PWHCTPYAFKEBOY-VWYCJHECSA-N 2 2 273.402 -0.438 10 0 CBAELP C[C@H](O)C[N@H+]1CCN(C(=O)[C@@H]2CSC[NH2+]2)C[C@H]1C ZINC000246501553 352333293 /nfs/dbraw/zinc/33/32/93/352333293.db2.gz PWHCTPYAFKEBOY-VWYCJHECSA-N 2 2 273.402 -0.438 10 0 CBAELP C[C@H]([C@H](C)NC(=O)C1([NH3+])CCOCC1)[NH+]1CCOCC1 ZINC000261665511 352392741 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C[C@@H](CNC(=O)[C@H]1[NH2+]CCO[C@@H]1C)N1CC[NH+](C)CC1 ZINC000262220256 352410958 /nfs/dbraw/zinc/41/09/58/352410958.db2.gz JKOABWMTMLYDGR-XQQFMLRXSA-N 2 2 284.404 -0.885 10 0 CBAELP C[C@@H]1COCC[N@@H+]1CCNC(=O)C1(C[NH3+])CCOCC1 ZINC000262231711 352411556 /nfs/dbraw/zinc/41/15/56/352411556.db2.gz KHFXVOWOOMACGD-GFCCVEGCSA-N 2 2 285.388 -0.421 10 0 CBAELP C[C@@H]1COCC[N@H+]1CCNC(=O)C1(C[NH3+])CCOCC1 ZINC000262231711 352411557 /nfs/dbraw/zinc/41/15/57/352411557.db2.gz KHFXVOWOOMACGD-GFCCVEGCSA-N 2 2 285.388 -0.421 10 0 CBAELP CN1CC[N@H+](C)C[C@H]1CNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263258831 352441415 /nfs/dbraw/zinc/44/14/15/352441415.db2.gz QSJAJJOACAKKTR-NXEZZACHSA-N 2 2 276.331 -0.654 10 0 CBAELP CN1CC[N@@H+](C)C[C@H]1CNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263258831 352441417 /nfs/dbraw/zinc/44/14/17/352441417.db2.gz QSJAJJOACAKKTR-NXEZZACHSA-N 2 2 276.331 -0.654 10 0 CBAELP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2[NH2+]CCO[C@@H]2C)C[C@@H]1C ZINC000262321273 352416290 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O=C(NC[C@H]1C[N@@H+](C2CC2)CCO1)[C@H]1CCC[NH2+]1 ZINC000262710201 352431275 /nfs/dbraw/zinc/43/12/75/352431275.db2.gz PPQXJISHUSJEMF-NWDGAFQWSA-N 2 2 253.346 -0.282 10 0 CBAELP O=C(NC[C@H]1C[N@H+](C2CC2)CCO1)[C@H]1CCC[NH2+]1 ZINC000262710201 352431280 /nfs/dbraw/zinc/43/12/80/352431280.db2.gz PPQXJISHUSJEMF-NWDGAFQWSA-N 2 2 253.346 -0.282 10 0 CBAELP COc1c(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)c(C)nn1C ZINC000263312533 352442565 /nfs/dbraw/zinc/44/25/65/352442565.db2.gz YXMKRTVKKIGAAZ-GXSJLCMTSA-N 2 2 254.334 -0.593 10 0 CBAELP O=C(NC[C@@H]1C[N@@H+](C2CC2)CCO1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263174474 352438507 /nfs/dbraw/zinc/43/85/07/352438507.db2.gz GASZPRXNLMMPES-MNOVXSKESA-N 2 2 289.326 -0.037 10 0 CBAELP O=C(NC[C@@H]1C[N@H+](C2CC2)CCO1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263174474 352438512 /nfs/dbraw/zinc/43/85/12/352438512.db2.gz GASZPRXNLMMPES-MNOVXSKESA-N 2 2 289.326 -0.037 10 0 CBAELP Cn1ncc(Br)c1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263205740 352439282 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C[C@@H]1C[C@@H](O)C[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000401852335 353804006 /nfs/dbraw/zinc/80/40/06/353804006.db2.gz VIZYITFZZJNUKU-VXGBXAGGSA-N 2 2 255.362 -0.537 10 0 CBAELP C[C@@H]1C[C@@H](O)C[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000401852335 353804008 /nfs/dbraw/zinc/80/40/08/353804008.db2.gz VIZYITFZZJNUKU-VXGBXAGGSA-N 2 2 255.362 -0.537 10 0 CBAELP C[N@@H+]1CCO[C@H](C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)C1 ZINC000245431040 283019395 /nfs/dbraw/zinc/01/93/95/283019395.db2.gz NWALNNMVSCBWDM-OLZOCXBDSA-N 2 2 283.372 -0.750 10 0 CBAELP C[N@H+]1CCO[C@H](C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)C1 ZINC000245431040 283019396 /nfs/dbraw/zinc/01/93/96/283019396.db2.gz NWALNNMVSCBWDM-OLZOCXBDSA-N 2 2 283.372 -0.750 10 0 CBAELP CNC(=O)NC(=O)CC[N@@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] ZINC000600885732 355569444 /nfs/dbraw/zinc/56/94/44/355569444.db2.gz MTRUVWONLVYCQA-SKDRFNHKSA-N 2 2 272.349 -0.730 10 0 CBAELP CNC(=O)NC(=O)CC[N@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] ZINC000600885732 355569446 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C[C@H](C(=O)N1CC[N@@H+]2CCC[C@H]2C1)N1CC[NH2+]CC1=O ZINC000638109021 357419785 /nfs/dbraw/zinc/41/97/85/357419785.db2.gz QWPXJBDSLDECRD-NEPJUHHUSA-N 2 2 280.372 -0.887 10 0 CBAELP C[C@H](C(=O)N1CC[N@H+]2CCC[C@H]2C1)N1CC[NH2+]CC1=O ZINC000638109021 357419787 /nfs/dbraw/zinc/41/97/87/357419787.db2.gz QWPXJBDSLDECRD-NEPJUHHUSA-N 2 2 280.372 -0.887 10 0 CBAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000638609074 357501156 /nfs/dbraw/zinc/50/11/56/357501156.db2.gz DPXKNMLTPOBYPH-SDDRHHMPSA-N 2 2 255.362 -0.192 10 0 CBAELP C[N@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000638609074 357501160 /nfs/dbraw/zinc/50/11/60/357501160.db2.gz DPXKNMLTPOBYPH-SDDRHHMPSA-N 2 2 255.362 -0.192 10 0 CBAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000638609077 357501334 /nfs/dbraw/zinc/50/13/34/357501334.db2.gz DPXKNMLTPOBYPH-WOPDTQHZSA-N 2 2 255.362 -0.192 10 0 CBAELP C[N@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000638609077 357501337 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COCC[N@@H+](C)C[C@@H](O)C[NH+]1CC[C@@H](O)C[C@H]1C ZINC000639938607 357619149 /nfs/dbraw/zinc/61/91/49/357619149.db2.gz FGYOVMFMQACSGC-JHJVBQTASA-N 2 2 260.378 -0.229 10 0 CBAELP COCC[NH+](C)C[C@@H](O)C[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000639938607 357619151 /nfs/dbraw/zinc/61/91/51/357619151.db2.gz FGYOVMFMQACSGC-JHJVBQTASA-N 2 2 260.378 -0.229 10 0 CBAELP COCC[NH+](C)C[C@@H](O)C[N@H+]1CC[C@@H](O)C[C@H]1C ZINC000639938607 357619154 /nfs/dbraw/zinc/61/91/54/357619154.db2.gz FGYOVMFMQACSGC-JHJVBQTASA-N 2 2 260.378 -0.229 10 0 CBAELP C[C@@H](NC(=O)C[N@@H+]1CC[C@H]([NH3+])C(C)(C)C1)C(=O)N(C)C ZINC000261893896 296048843 /nfs/dbraw/zinc/04/88/43/296048843.db2.gz VTRSTHSBSNHYKT-MNOVXSKESA-N 2 2 284.404 -0.362 10 0 CBAELP C[C@@H](NC(=O)C[N@H+]1CC[C@H]([NH3+])C(C)(C)C1)C(=O)N(C)C ZINC000261893896 296048845 /nfs/dbraw/zinc/04/88/45/296048845.db2.gz VTRSTHSBSNHYKT-MNOVXSKESA-N 2 2 284.404 -0.362 10 0 CBAELP O=C(NC[C@H]1C[NH2+]CCO1)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000333276932 205176362 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CCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038043210 174050127 /nfs/dbraw/zinc/05/01/27/174050127.db2.gz WICLZDRCKQANBN-AAEUAGOBSA-N 2 2 296.415 -0.156 10 0 CBAELP CCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038043210 174050128 /nfs/dbraw/zinc/05/01/28/174050128.db2.gz WICLZDRCKQANBN-AAEUAGOBSA-N 2 2 296.415 -0.156 10 0 CBAELP CC(C)(C[NH3+])C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000062976534 175679278 /nfs/dbraw/zinc/67/92/78/175679278.db2.gz GDZFHVNXYRLYAI-LLVKDONJSA-N 2 2 255.362 -0.096 10 0 CBAELP C[N@@H+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CC[NH+](C)C1 ZINC000071189204 176064488 /nfs/dbraw/zinc/06/44/88/176064488.db2.gz LRCMFGHDOBMCJL-LBPRGKRZSA-N 3 2 254.378 -0.698 10 0 CBAELP C[N@H+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CC[NH+](C)C1 ZINC000071189204 176064490 /nfs/dbraw/zinc/06/44/90/176064490.db2.gz LRCMFGHDOBMCJL-LBPRGKRZSA-N 3 2 254.378 -0.698 10 0 CBAELP C[NH+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CC[N@H+](C)C1 ZINC000071189204 176064491 /nfs/dbraw/zinc/06/44/91/176064491.db2.gz LRCMFGHDOBMCJL-LBPRGKRZSA-N 3 2 254.378 -0.698 10 0 CBAELP C[NH+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CC[N@@H+](C)C1 ZINC000071189204 176064492 /nfs/dbraw/zinc/06/44/92/176064492.db2.gz LRCMFGHDOBMCJL-LBPRGKRZSA-N 3 2 254.378 -0.698 10 0 CBAELP CN(C[C@@H]1CC[N@H+](C)C1)C(=O)c1ccc(NN)[nH+]n1 ZINC000071193224 176075549 /nfs/dbraw/zinc/07/55/49/176075549.db2.gz WEPLOZDFWKNZAS-SECBINFHSA-N 2 2 264.333 -0.214 10 0 CBAELP CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)c1ccc(NN)[nH+]n1 ZINC000071193224 176075551 /nfs/dbraw/zinc/07/55/51/176075551.db2.gz WEPLOZDFWKNZAS-SECBINFHSA-N 2 2 264.333 -0.214 10 0 CBAELP CC(C)[NH2+]CC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000062976850 544423029 /nfs/dbraw/zinc/42/30/29/544423029.db2.gz FJQSMKQEVGFKLF-GFCCVEGCSA-N 2 2 255.362 -0.083 10 0 CBAELP C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@]1(C)CCC[NH2+]1 ZINC000079513132 544426967 /nfs/dbraw/zinc/42/69/67/544426967.db2.gz MNSVMVGWXZMYEO-DGCLKSJQSA-N 2 2 255.362 -0.035 10 0 CBAELP [NH3+]C[C@H]1CCC[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000089449655 544435814 /nfs/dbraw/zinc/43/58/14/544435814.db2.gz HLAHDNIEXGTVAI-NEPJUHHUSA-N 2 2 255.362 -0.190 10 0 CBAELP CO[C@H]1C[NH2+][C@@H](C(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000226688738 544492950 /nfs/dbraw/zinc/49/29/50/544492950.db2.gz UTTWZJOAADFKQE-HBNTYKKESA-N 2 2 252.318 -0.235 10 0 CBAELP CC[C@H](C(=O)NC[C@@H](O)C[NH+]1CCOCC1)[NH+](C)C ZINC000132913941 544461145 /nfs/dbraw/zinc/46/11/45/544461145.db2.gz CSFXMJBPSFKNRN-VXGBXAGGSA-N 2 2 273.377 -0.864 10 0 CBAELP C[C@H](CNC(=O)NCC[NH+](C)C)[NH+]1CCOCC1 ZINC000133425009 544461324 /nfs/dbraw/zinc/46/13/24/544461324.db2.gz SPOLVONUULCVEX-LLVKDONJSA-N 2 2 258.366 -0.432 10 0 CBAELP C[C@H]1C[NH+](CC(=O)N2CC[NH+](C)CC2)C[C@H](C)O1 ZINC000154287039 544469640 /nfs/dbraw/zinc/46/96/40/544469640.db2.gz XMUKRFXUWQWPDD-RYUDHWBXSA-N 2 2 255.362 -0.130 10 0 CBAELP C[C@@H]1C[NH+](CC(=O)N2CC[NH+](C)CC2)C[C@@H](C)O1 ZINC000154287142 544470601 /nfs/dbraw/zinc/47/06/01/544470601.db2.gz XMUKRFXUWQWPDD-VXGBXAGGSA-N 2 2 255.362 -0.130 10 0 CBAELP COC[C@H]([NH3+])C(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000167840076 544478964 /nfs/dbraw/zinc/47/89/64/544478964.db2.gz MEOQEYMWKAFEOY-RYUDHWBXSA-N 2 2 271.361 -0.717 10 0 CBAELP C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000111272843 419486534 /nfs/dbraw/zinc/48/65/34/419486534.db2.gz UXKDSJKUOKHMIW-FRRDWIJNSA-N 2 2 267.373 -0.225 10 0 CBAELP O=C(C[C@@H]1CCC[NH2+]C1)NC[C@@H]1CN2CC[N@@H+]1CCC2 ZINC000394393364 544581265 /nfs/dbraw/zinc/58/12/65/544581265.db2.gz YOILJULJBXEVSU-UONOGXRCSA-N 2 2 280.416 -0.118 10 0 CBAELP O=C(C[C@@H]1CCC[NH2+]C1)NC[C@@H]1CN2CC[N@H+]1CCC2 ZINC000394393364 544581266 /nfs/dbraw/zinc/58/12/66/544581266.db2.gz YOILJULJBXEVSU-UONOGXRCSA-N 2 2 280.416 -0.118 10 0 CBAELP C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)CCO1 ZINC000263263097 419603278 /nfs/dbraw/zinc/60/32/78/419603278.db2.gz RFKGPGAVHDHHRZ-ZJUUUORDSA-N 2 2 277.315 -0.227 10 0 CBAELP CC(C)(CNC(=O)[C@H]1C[NH2+]CCOC1)[NH+]1CCOCC1 ZINC000649277870 419856461 /nfs/dbraw/zinc/85/64/61/419856461.db2.gz YPJNCPJBYDXSLV-LBPRGKRZSA-N 2 2 285.388 -0.551 10 0 CBAELP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[NH2+]CCOC1 ZINC000649276345 419857282 /nfs/dbraw/zinc/85/72/82/419857282.db2.gz OTTFXGPHUZXQCM-LLVKDONJSA-N 2 2 252.318 -0.375 10 0 CBAELP O=C([C@@H]1C[NH2+]CCOC1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000649301692 419871631 /nfs/dbraw/zinc/87/16/31/419871631.db2.gz PAOYWPKDBJOILH-CHWSQXEVSA-N 2 2 283.372 -0.845 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@H+](C[C@H](O)C[NH+](C)C2CC2)C1 ZINC000352092259 277305542 /nfs/dbraw/zinc/30/55/42/277305542.db2.gz JZDLFNUDCJIYEN-YNEHKIRRSA-N 2 2 258.362 -0.477 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[N@@H+](C[C@H](O)C[NH+](C)C2CC2)C1 ZINC000352092259 277305544 /nfs/dbraw/zinc/30/55/44/277305544.db2.gz JZDLFNUDCJIYEN-YNEHKIRRSA-N 2 2 258.362 -0.477 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[NH+](C[C@H](O)C[N@H+](C)C2CC2)C1 ZINC000352092259 277305546 /nfs/dbraw/zinc/30/55/46/277305546.db2.gz JZDLFNUDCJIYEN-YNEHKIRRSA-N 2 2 258.362 -0.477 10 0 CBAELP CO[C@@H]1C[C@@H](CO)[NH+](C[C@H](O)C[N@@H+](C)C2CC2)C1 ZINC000352092259 277305548 /nfs/dbraw/zinc/30/55/48/277305548.db2.gz JZDLFNUDCJIYEN-YNEHKIRRSA-N 2 2 258.362 -0.477 10 0 CBAELP C[C@@H]1COC[C@@H](C)[NH+]1CC(=O)N1CC[NH+](C)CC1 ZINC000121126222 288374862 /nfs/dbraw/zinc/37/48/62/288374862.db2.gz VINQSLMXUPTCCZ-VXGBXAGGSA-N 2 2 255.362 -0.130 10 0 CBAELP NNc1cc(S(=O)(=O)N[C@@H]2C[NH+]3CCC2CC3)cc[nH+]1 ZINC000038008949 295280205 /nfs/dbraw/zinc/28/02/05/295280205.db2.gz KTEXOUVQWKWATK-LLVKDONJSA-N 2 2 297.384 -0.260 10 0 CBAELP C[C@H](C(=O)NCC[N@@H+]1CCOC[C@H]1C)C1C[NH2+]C1 ZINC000262403910 298155160 /nfs/dbraw/zinc/15/51/60/298155160.db2.gz PVJIPORKHRLUTA-MNOVXSKESA-N 2 2 255.362 -0.321 10 0 CBAELP C[C@H](C(=O)NCC[N@H+]1CCOC[C@H]1C)C1C[NH2+]C1 ZINC000262403910 298155161 /nfs/dbraw/zinc/15/51/61/298155161.db2.gz PVJIPORKHRLUTA-MNOVXSKESA-N 2 2 255.362 -0.321 10 0 CBAELP CCC[NH+]1CCN([C@@H]2CS(=O)(=O)C[C@H]2[NH3+])CC1 ZINC000054492807 519859412 /nfs/dbraw/zinc/85/94/12/519859412.db2.gz VMCULHRMUMSYNV-GHMZBOCLSA-N 2 2 261.391 -0.862 10 0 CBAELP CCCCNC(=O)CN1CC[NH+](CCC[NH3+])CC1 ZINC000049280017 520618034 /nfs/dbraw/zinc/61/80/34/520618034.db2.gz RWKSVXCXPMJZDU-UHFFFAOYSA-N 2 2 256.394 -0.131 10 0 CBAELP C[NH+]1CCN(S(=O)(=O)C[C@@H]2CCC[NH2+]C2)CC1 ZINC000049631943 523914308 /nfs/dbraw/zinc/91/43/08/523914308.db2.gz YTGJJCNSCGRUDJ-LLVKDONJSA-N 2 2 261.391 -0.437 10 0 CBAELP C[NH+]1CCN(S(=O)(=O)C[C@H]2CCC[NH2+]C2)CC1 ZINC000049631944 523914500 /nfs/dbraw/zinc/91/45/00/523914500.db2.gz YTGJJCNSCGRUDJ-NSHDSACASA-N 2 2 261.391 -0.437 10 0 CBAELP C[NH+]1CCN(S(=O)(=O)C[C@@H]2CCCC[NH2+]2)CC1 ZINC000049630539 523914521 /nfs/dbraw/zinc/91/45/21/523914521.db2.gz WEOBGLGVKZNBDF-NSHDSACASA-N 2 2 261.391 -0.294 10 0 CBAELP CN(C(=O)c1ccc(NN)[nH+]n1)C1CC[NH+](C)CC1 ZINC000051096202 523936607 /nfs/dbraw/zinc/93/66/07/523936607.db2.gz JTCYPJHBZYAZCG-UHFFFAOYSA-N 2 2 264.333 -0.072 10 0 CBAELP C[C@@H]([NH3+])C(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000157360485 524987088 /nfs/dbraw/zinc/98/70/88/524987088.db2.gz UEGYDVVYAIAUSO-RKDXNWHRSA-N 2 2 256.375 -0.031 10 0 CBAELP O=S(=O)(CCN1CC[NH2+]CC1)Nc1cc[nH+]cc1 ZINC000049632206 527174016 /nfs/dbraw/zinc/17/40/16/527174016.db2.gz HWUATKBPSRHZHF-UHFFFAOYSA-N 2 2 270.358 -0.272 10 0 CBAELP NC(=O)C[NH+](CC(N)=O)[C@@H]1CCCCC[C@@H]1C[NH3+] ZINC000061806114 527230633 /nfs/dbraw/zinc/23/06/33/527230633.db2.gz UUQBDHUCJXAEAO-NXEZZACHSA-N 2 2 256.350 -0.833 10 0 CBAELP [NH3+]C[C@H]1CCC[N@H+](CC(=O)NC2CCOCC2)C1 ZINC000062769017 527233331 /nfs/dbraw/zinc/23/33/31/527233331.db2.gz VUPDHPCZFCJETC-LLVKDONJSA-N 2 2 255.362 -0.048 10 0 CBAELP [NH3+]C[C@H]1CCC[N@@H+](CC(=O)NC2CCOCC2)C1 ZINC000062769017 527233335 /nfs/dbraw/zinc/23/33/35/527233335.db2.gz VUPDHPCZFCJETC-LLVKDONJSA-N 2 2 255.362 -0.048 10 0 CBAELP CC[N@@H+]1CCO[C@@H](C[NH2+]C[C@@H](O)COCCOC)C1 ZINC000233471591 582129705 /nfs/dbraw/zinc/12/97/05/582129705.db2.gz QFJQIBQMNSZLEL-OLZOCXBDSA-N 2 2 276.377 -0.679 10 0 CBAELP CC[N@H+]1CCO[C@@H](C[NH2+]C[C@@H](O)COCCOC)C1 ZINC000233471591 582129706 /nfs/dbraw/zinc/12/97/06/582129706.db2.gz QFJQIBQMNSZLEL-OLZOCXBDSA-N 2 2 276.377 -0.679 10 0 CBAELP CN1CCOC[C@@]12C[NH2+]C1(CC[NH+](C)CC1)OC2 ZINC000757148599 582305161 /nfs/dbraw/zinc/30/51/61/582305161.db2.gz VGTAWRSAKVWYSP-GFCCVEGCSA-N 2 2 255.362 -0.271 10 0 CBAELP C[C@@H]1CN(C(=O)[C@]2(F)CC[NH2+]C2)C[C@@H]1[NH+]1CCOCC1 ZINC000178862333 656089226 /nfs/dbraw/zinc/08/92/26/656089226.db2.gz VWHPGKQMAQQMQR-DYEKYZERSA-N 2 2 285.363 -0.133 10 0 CBAELP C[C@@H]1CC[NH2+][C@H](C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000253151410 656123675 /nfs/dbraw/zinc/12/36/75/656123675.db2.gz HGRMKQOEWVYYRO-WOPDTQHZSA-N 2 2 255.362 -0.179 10 0 CBAELP C[C@@H]1CC[NH2+][C@H](C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000253151410 656123676 /nfs/dbraw/zinc/12/36/76/656123676.db2.gz HGRMKQOEWVYYRO-WOPDTQHZSA-N 2 2 255.362 -0.179 10 0 CBAELP COCCOC[C@H](O)C[N@@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] ZINC000708985507 656195277 /nfs/dbraw/zinc/19/52/77/656195277.db2.gz PMHBHZBKDLVOIK-UPJWGTAASA-N 2 2 276.377 -0.552 10 0 CBAELP COCCOC[C@H](O)C[N@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] ZINC000708985507 656195279 /nfs/dbraw/zinc/19/52/79/656195279.db2.gz PMHBHZBKDLVOIK-UPJWGTAASA-N 2 2 276.377 -0.552 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2CC[C@H]([NH3+])CC2)C1 ZINC000710965287 656205727 /nfs/dbraw/zinc/20/57/27/656205727.db2.gz SBAGPFMESXXJRD-SRVKXCTJSA-N 2 2 255.362 -0.049 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@H]2CC[C@H]([NH3+])CC2)C1 ZINC000710965287 656205730 /nfs/dbraw/zinc/20/57/30/656205730.db2.gz SBAGPFMESXXJRD-SRVKXCTJSA-N 2 2 255.362 -0.049 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2[C@H](C[NH3+])C2(F)F)C1 ZINC000715085952 656218842 /nfs/dbraw/zinc/21/88/42/656218842.db2.gz STODKPGNOQASHC-VGMNWLOBSA-N 2 2 263.288 -0.727 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2[C@H](C[NH3+])C2(F)F)C1 ZINC000715085952 656218843 /nfs/dbraw/zinc/21/88/43/656218843.db2.gz STODKPGNOQASHC-VGMNWLOBSA-N 2 2 263.288 -0.727 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)c2c[nH+]ccc2N)C1 ZINC000128108662 187351553 /nfs/dbraw/zinc/35/15/53/187351553.db2.gz ZRMFRVGWOXTHNN-VIFPVBQESA-N 2 2 250.302 -0.276 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)c2c[nH+]ccc2N)C1 ZINC000128108662 187351554 /nfs/dbraw/zinc/35/15/54/187351554.db2.gz ZRMFRVGWOXTHNN-VIFPVBQESA-N 2 2 250.302 -0.276 10 0 CBAELP C[NH+]1CCC(CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000105276988 186048559 /nfs/dbraw/zinc/04/85/59/186048559.db2.gz FDBMGZLDOMEBRK-CYBMUJFWSA-N 2 2 284.404 -0.042 10 0 CBAELP C[NH+]1CCC(CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000105276988 186048560 /nfs/dbraw/zinc/04/85/60/186048560.db2.gz FDBMGZLDOMEBRK-CYBMUJFWSA-N 2 2 284.404 -0.042 10 0 CBAELP [NH3+]C1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000037623186 351401436 /nfs/dbraw/zinc/40/14/36/351401436.db2.gz WEALUQAXOLKREF-UHFFFAOYSA-N 2 2 255.362 -0.048 10 0 CBAELP CN1CC[N@H+](C)C[C@H]1C[NH2+]C[C@H](O)COCc1ccco1 ZINC000068805794 351622227 /nfs/dbraw/zinc/62/22/27/351622227.db2.gz UMDSQMDYVGGCIY-KGLIPLIRSA-N 2 2 297.399 -0.008 10 0 CBAELP CN1CC[N@@H+](C)C[C@H]1C[NH2+]C[C@H](O)COCc1ccco1 ZINC000068805794 351622231 /nfs/dbraw/zinc/62/22/31/351622231.db2.gz UMDSQMDYVGGCIY-KGLIPLIRSA-N 2 2 297.399 -0.008 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)C[C@@H]2CSCC[NH2+]2)C1 ZINC000091669070 351746421 /nfs/dbraw/zinc/74/64/21/351746421.db2.gz WCHQQIUIEBWBFV-MNOVXSKESA-N 2 2 273.402 -0.472 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)C[C@@H]2CSCC[NH2+]2)C1 ZINC000091669070 351746422 /nfs/dbraw/zinc/74/64/22/351746422.db2.gz WCHQQIUIEBWBFV-MNOVXSKESA-N 2 2 273.402 -0.472 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)COC2CC[NH2+]CC2)C1 ZINC000091669016 351746425 /nfs/dbraw/zinc/74/64/25/351746425.db2.gz SAMARBBGRMLKCX-GFCCVEGCSA-N 2 2 271.361 -0.798 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)COC2CC[NH2+]CC2)C1 ZINC000091669016 351746427 /nfs/dbraw/zinc/74/64/27/351746427.db2.gz SAMARBBGRMLKCX-GFCCVEGCSA-N 2 2 271.361 -0.798 10 0 CBAELP C[C@@H](O)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000093173411 351758741 /nfs/dbraw/zinc/75/87/41/351758741.db2.gz BSFCZZWRVIDBQF-GFCCVEGCSA-N 2 2 269.389 -0.147 10 0 CBAELP C[NH+](C)C[C@H]1CCN(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000129907965 351876079 /nfs/dbraw/zinc/87/60/79/351876079.db2.gz WVQYNWDHHNDEPK-CHWSQXEVSA-N 2 2 284.404 -0.090 10 0 CBAELP C[NH+](C)C[C@H]1CCN(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000129907965 351876081 /nfs/dbraw/zinc/87/60/81/351876081.db2.gz WVQYNWDHHNDEPK-CHWSQXEVSA-N 2 2 284.404 -0.090 10 0 CBAELP CC(C)(C(=O)NCCc1[nH]cc[nH+]1)N1CC[NH2+]CC1 ZINC000157263866 351955064 /nfs/dbraw/zinc/95/50/64/351955064.db2.gz VIFMJMYEFVRUEQ-UHFFFAOYSA-N 2 2 265.361 -0.248 10 0 CBAELP CCO[C@@H]1C[C@@]([NH3+])(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1(C)C ZINC000157393874 351956553 /nfs/dbraw/zinc/95/65/53/351956553.db2.gz YXRZNECRMXRNPN-LALPHHSUSA-N 2 2 299.415 -0.034 10 0 CBAELP CCO[C@@H]1C[C@@]([NH3+])(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1(C)C ZINC000157393874 351956556 /nfs/dbraw/zinc/95/65/56/351956556.db2.gz YXRZNECRMXRNPN-LALPHHSUSA-N 2 2 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351746297 /nfs/dbraw/zinc/74/62/97/351746297.db2.gz WCHQQIUIEBWBFV-GHMZBOCLSA-N 2 2 273.402 -0.472 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)C[C@@H]2CSCC[NH2+]2)C1 ZINC000091669068 351746301 /nfs/dbraw/zinc/74/63/01/351746301.db2.gz WCHQQIUIEBWBFV-GHMZBOCLSA-N 2 2 273.402 -0.472 10 0 CBAELP C[NH+](C)C1CC[NH+](C[C@@H](O)CN2CCCC2=O)CC1 ZINC000111683602 351805155 /nfs/dbraw/zinc/80/51/55/351805155.db2.gz YSVMYYFDZBABKA-CYBMUJFWSA-N 2 2 269.389 -0.004 10 0 CBAELP CC(C)(CNC(=O)C1([NH3+])CCOCC1)[NH+]1CCOCC1 ZINC000132226099 351890538 /nfs/dbraw/zinc/89/05/38/351890538.db2.gz YVJJYIQRXMDIFY-UHFFFAOYSA-N 2 2 285.388 -0.279 10 0 CBAELP COc1cc(OC)nc(N2CC[N@H+](C)C[C@H]2C[NH3+])n1 ZINC000135011442 351911230 /nfs/dbraw/zinc/91/12/30/351911230.db2.gz FJFGWHKRKQAWLG-SECBINFHSA-N 2 2 267.333 -0.427 10 0 CBAELP COc1cc(OC)nc(N2CC[N@@H+](C)C[C@H]2C[NH3+])n1 ZINC000135011442 351911234 /nfs/dbraw/zinc/91/12/34/351911234.db2.gz FJFGWHKRKQAWLG-SECBINFHSA-N 2 2 267.333 -0.427 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@@H]2CSC[NH2+]2)CC[N@@H+]1C[C@@H](C)O ZINC000168014156 351992116 /nfs/dbraw/zinc/99/21/16/351992116.db2.gz QCZJSUJNICKFRI-UTUOFQBUSA-N 2 2 287.429 -0.048 10 0 CBAELP CC[C@@H]1CN(C(=O)[C@@H]2CSC[NH2+]2)CC[N@H+]1C[C@@H](C)O ZINC000168014156 351992118 /nfs/dbraw/zinc/99/21/18/351992118.db2.gz QCZJSUJNICKFRI-UTUOFQBUSA-N 2 2 287.429 -0.048 10 0 CBAELP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@H](n3cncn3)C2)CC1 ZINC000180481759 352094561 /nfs/dbraw/zinc/09/45/61/352094561.db2.gz WJDCXHDDKVQTJZ-CYBMUJFWSA-N 2 2 292.387 -0.311 10 0 CBAELP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@H](n3cncn3)C2)CC1 ZINC000180481759 352094562 /nfs/dbraw/zinc/09/45/62/352094562.db2.gz WJDCXHDDKVQTJZ-CYBMUJFWSA-N 2 2 292.387 -0.311 10 0 CBAELP C[C@H]1C[N@H+](CCOc2ccc(S(N)(=O)=O)cc2)C[C@@H]1[NH3+] ZINC000235636686 352287689 /nfs/dbraw/zinc/28/76/89/352287689.db2.gz KRWPVMDMKPGEDZ-GWCFXTLKSA-N 2 2 299.396 -0.008 10 0 CBAELP C[C@H]1C[N@@H+](CCOc2ccc(S(N)(=O)=O)cc2)C[C@@H]1[NH3+] ZINC000235636686 352287693 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CBAELP O=C(NC[C@H]1C[N@H+](C2CC2)CCO1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263174476 352438988 /nfs/dbraw/zinc/43/89/88/352438988.db2.gz GASZPRXNLMMPES-WDEREUQCSA-N 2 2 289.326 -0.037 10 0 CBAELP Cn1ncc(Br)c1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263205747 352439382 /nfs/dbraw/zinc/43/93/82/352439382.db2.gz JRHUYAFUNAAWMV-XVKPBYJWSA-N 2 2 289.177 -0.148 10 0 CBAELP COC[C@H]([NH3+])C(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000263229835 352439704 /nfs/dbraw/zinc/43/97/04/352439704.db2.gz HSUUIFYAZHVGOX-TUAOUCFPSA-N 2 2 287.404 -0.036 10 0 CBAELP COC[C@H]([NH3+])C(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000263229835 352439708 /nfs/dbraw/zinc/43/97/08/352439708.db2.gz HSUUIFYAZHVGOX-TUAOUCFPSA-N 2 2 287.404 -0.036 10 0 CBAELP COC[C@@H]([NH3+])C(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000263229824 352440504 /nfs/dbraw/zinc/44/05/04/352440504.db2.gz HSUUIFYAZHVGOX-GRYCIOLGSA-N 2 2 287.404 -0.036 10 0 CBAELP COC[C@@H]([NH3+])C(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 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CC1(C)C[NH2+][C@@H]1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000646092721 374740808 /nfs/dbraw/zinc/74/08/08/374740808.db2.gz IQLRMVDMXHQWFA-NWDGAFQWSA-N 2 2 267.373 -0.083 10 0 CBAELP C[NH2+][C@H](C(=O)NC[C@H](C)[NH+]1CCOCC1)c1cnn(C)c1 ZINC000262449096 190055405 /nfs/dbraw/zinc/05/54/05/190055405.db2.gz VTKGRYVZNBOWTM-AAEUAGOBSA-N 2 2 295.387 -0.483 10 0 CBAELP C[NH2+][C@@H](C(=O)NC[C@@H](C)[NH+]1CCOCC1)c1cnn(C)c1 ZINC000262449097 190055752 /nfs/dbraw/zinc/05/57/52/190055752.db2.gz VTKGRYVZNBOWTM-DGCLKSJQSA-N 2 2 295.387 -0.483 10 0 CBAELP NS(=O)(=O)[C@@H]1CCC[N@H+](C[C@@H]2CCC[NH2+]C2)C1 ZINC000261833731 295285756 /nfs/dbraw/zinc/28/57/56/295285756.db2.gz JHEXKLQVFVUEAG-GHMZBOCLSA-N 2 2 261.391 -0.261 10 0 CBAELP NS(=O)(=O)[C@@H]1CCC[N@@H+](C[C@@H]2CCC[NH2+]C2)C1 ZINC000261833731 295285758 /nfs/dbraw/zinc/28/57/58/295285758.db2.gz JHEXKLQVFVUEAG-GHMZBOCLSA-N 2 2 261.391 -0.261 10 0 CBAELP CC[NH+](CC)CCNS(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000021815297 171331898 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CC[N@H+](CC(=O)NC[C@@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000132798300 544462263 /nfs/dbraw/zinc/46/22/63/544462263.db2.gz RURWNEVFNBPAMH-CYBMUJFWSA-N 2 2 285.388 -0.720 10 0 CBAELP CC[N@@H+](CC(=O)NC[C@@H](O)C[NH+]1CCOCC1)C1CC1 ZINC000132798300 544462265 /nfs/dbraw/zinc/46/22/65/544462265.db2.gz RURWNEVFNBPAMH-CYBMUJFWSA-N 2 2 285.388 -0.720 10 0 CBAELP [NH3+]C1(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)CCC1 ZINC000148272754 544465066 /nfs/dbraw/zinc/46/50/66/544465066.db2.gz OPEOPBUIFNUAHZ-LLVKDONJSA-N 2 2 253.346 -0.199 10 0 CBAELP CN1CCN(C(=O)[C@@H]2C[N@H+](C)CCO2)C[C@H]1c1[nH]cc[nH+]1 ZINC000328637594 544532240 /nfs/dbraw/zinc/53/22/40/544532240.db2.gz WBDXOSMVFKGSKM-RYUDHWBXSA-N 2 2 293.371 -0.445 10 0 CBAELP CN1CCN(C(=O)[C@@H]2C[N@@H+](C)CCO2)C[C@H]1c1[nH]cc[nH+]1 ZINC000328637594 544532244 /nfs/dbraw/zinc/53/22/44/544532244.db2.gz WBDXOSMVFKGSKM-RYUDHWBXSA-N 2 2 293.371 -0.445 10 0 CBAELP CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000245992157 544510538 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COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@@H](C)C[C@H](O)C1 ZINC000401740180 544585216 /nfs/dbraw/zinc/58/52/16/544585216.db2.gz KFGSLYFAHOHFHG-AVGNSLFASA-N 2 2 260.378 -0.372 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1C[C@@H](C)C[C@H](O)C1 ZINC000401740180 544585220 /nfs/dbraw/zinc/58/52/20/544585220.db2.gz KFGSLYFAHOHFHG-AVGNSLFASA-N 2 2 260.378 -0.372 10 0 CBAELP O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662906279 419769768 /nfs/dbraw/zinc/76/97/68/419769768.db2.gz LMQWDBUTAMONON-WDEREUQCSA-N 2 2 288.342 -0.510 10 0 CBAELP O=C(NC[C@H]1C[N@H+]2CCN1CCC2)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662906279 419769775 /nfs/dbraw/zinc/76/97/75/419769775.db2.gz LMQWDBUTAMONON-WDEREUQCSA-N 2 2 288.342 -0.510 10 0 CBAELP COC[C@]1(C(=O)N[C@H](C)C[NH+]2CCOCC2)CCC[NH2+]1 ZINC000649293693 419866538 /nfs/dbraw/zinc/86/65/38/419866538.db2.gz FLDYGEDSRUNMBY-OCCSQVGLSA-N 2 2 285.388 -0.408 10 0 CBAELP C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000649299651 419872213 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[NH3+]CCCN1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1 ZINC000037981881 295229803 /nfs/dbraw/zinc/22/98/03/295229803.db2.gz KJDVLHRLZJPRGQ-NSHDSACASA-N 2 2 261.391 -0.860 10 0 CBAELP C[NH+](C)CCOCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000583141630 329321043 /nfs/dbraw/zinc/32/10/43/329321043.db2.gz KAIQHWSXCKYHLC-VIFPVBQESA-N 2 2 265.304 -0.322 10 0 CBAELP C[C@H]1[C@@H](O)CCC[N@@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862577 336132952 /nfs/dbraw/zinc/13/29/52/336132952.db2.gz DQTNHDWTEURSIK-RYUDHWBXSA-N 2 2 255.362 -0.394 10 0 CBAELP C[C@H]1[C@@H](O)CCC[N@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000384862577 336132953 /nfs/dbraw/zinc/13/29/53/336132953.db2.gz DQTNHDWTEURSIK-RYUDHWBXSA-N 2 2 255.362 -0.394 10 0 CBAELP CC(C)[C@@H](C)NC(=O)C[NH+]1CCN(CC[NH3+])CC1 ZINC000049307649 519791600 /nfs/dbraw/zinc/79/16/00/519791600.db2.gz MMLFLLSLYSOOGO-GFCCVEGCSA-N 2 2 256.394 -0.277 10 0 CBAELP C[N@H+](CCN1CCC[NH2+]CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000061275050 522832883 /nfs/dbraw/zinc/83/28/83/522832883.db2.gz GOPOSWBHQWFIAR-GFCCVEGCSA-N 2 2 275.418 -0.599 10 0 CBAELP C[N@@H+](CCN1CCC[NH2+]CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000061275050 522832889 /nfs/dbraw/zinc/83/28/89/522832889.db2.gz GOPOSWBHQWFIAR-GFCCVEGCSA-N 2 2 275.418 -0.599 10 0 CBAELP C[NH+]1CCC([NH2+]CC(=O)NC2CCOCC2)CC1 ZINC000062768509 523775613 /nfs/dbraw/zinc/77/56/13/523775613.db2.gz OPYZXDXGQLMTAW-UHFFFAOYSA-N 2 2 255.362 -0.035 10 0 CBAELP CN(C(=O)C[NH+]1CCN(CCC[NH3+])CC1)C1CC1 ZINC000049304147 523821590 /nfs/dbraw/zinc/82/15/90/523821590.db2.gz JTNYLFJTYQYOSY-UHFFFAOYSA-N 2 2 254.378 -0.426 10 0 CBAELP CN(C(=O)CN1CC[NH+](CCC[NH3+])CC1)C1CC1 ZINC000049304147 523821596 /nfs/dbraw/zinc/82/15/96/523821596.db2.gz JTNYLFJTYQYOSY-UHFFFAOYSA-N 2 2 254.378 -0.426 10 0 CBAELP CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)Cn1cc[nH+]c1 ZINC000049235412 524078156 /nfs/dbraw/zinc/07/81/56/524078156.db2.gz HPJCTDMAEQEPFE-BDAKNGLRSA-N 2 2 253.306 -0.295 10 0 CBAELP C[C@@H](CC[NH+](C)C)[NH2+]CC(=O)N1CC[NH+](C)CC1 ZINC000049557775 524474649 /nfs/dbraw/zinc/47/46/49/524474649.db2.gz SGNVINQRNGDMJR-LBPRGKRZSA-N 3 2 256.394 -0.310 10 0 CBAELP C[C@@H](CC[NH+](C)C)NCC(=O)N1CC[NH+](C)CC1 ZINC000049557775 524474652 /nfs/dbraw/zinc/47/46/52/524474652.db2.gz SGNVINQRNGDMJR-LBPRGKRZSA-N 2 2 256.394 -0.310 10 0 CBAELP C[C@H](Cn1cc[nH+]c1)NS(=O)(=O)N(C)CCC[NH3+] ZINC000049236521 524790356 /nfs/dbraw/zinc/79/03/56/524790356.db2.gz ZOQWCMPBPNPDDM-SNVBAGLBSA-N 2 2 275.378 -0.613 10 0 CBAELP NC(=O)C[NH+](CC(N)=O)[C@H]1CCCCC[C@@H]1C[NH3+] ZINC000061806120 527230078 /nfs/dbraw/zinc/23/00/78/527230078.db2.gz UUQBDHUCJXAEAO-ZJUUUORDSA-N 2 2 256.350 -0.833 10 0 CBAELP [NH3+][C@H]1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000055086307 527406126 /nfs/dbraw/zinc/40/61/26/527406126.db2.gz KBMUASJPSLKYTC-RYUDHWBXSA-N 2 2 255.362 -0.048 10 0 CBAELP O=C(C1C[NH+]([C@H]2CCOC2)C1)N1CCn2cc[nH+]c2C1 ZINC000896307013 584695286 /nfs/dbraw/zinc/69/52/86/584695286.db2.gz UKFTVKVBCYRBQV-LBPRGKRZSA-N 2 2 276.340 -0.054 10 0 CBAELP C[N@@H+]1C[C@@H](O)C[C@@]1(C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000900665442 584820157 /nfs/dbraw/zinc/82/01/57/584820157.db2.gz LRJFCBHXQNHZAH-GWCFXTLKSA-N 2 2 264.329 -0.320 10 0 CBAELP C[N@H+]1C[C@@H](O)C[C@@]1(C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000900665442 584820158 /nfs/dbraw/zinc/82/01/58/584820158.db2.gz LRJFCBHXQNHZAH-GWCFXTLKSA-N 2 2 264.329 -0.320 10 0 CBAELP C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000900665452 584820181 /nfs/dbraw/zinc/82/01/81/584820181.db2.gz LRJFCBHXQNHZAH-MFKMUULPSA-N 2 2 264.329 -0.320 10 0 CBAELP C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)N1CCn2cc[nH+]c2C1 ZINC000900665452 584820182 /nfs/dbraw/zinc/82/01/82/584820182.db2.gz LRJFCBHXQNHZAH-MFKMUULPSA-N 2 2 264.329 -0.320 10 0 CBAELP NC(=O)C[C@@H]([NH3+])C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034463806 656000208 /nfs/dbraw/zinc/00/02/08/656000208.db2.gz ASERYNDPCCWQTG-CYBMUJFWSA-N 2 2 290.367 -0.467 10 0 CBAELP COCC[N@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194771 /nfs/dbraw/zinc/19/47/71/656194771.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194772 /nfs/dbraw/zinc/19/47/72/656194772.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194774 /nfs/dbraw/zinc/19/47/74/656194774.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 3 2 259.394 -0.548 10 0 CBAELP COCC[NH+](C)C[C@H](O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708853237 656194778 /nfs/dbraw/zinc/19/47/78/656194778.db2.gz QKQPGCYZVKIOMP-XQQFMLRXSA-N 3 2 259.394 -0.548 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2C[NH2+]CC2(C)C)C1 ZINC000711343619 656207955 /nfs/dbraw/zinc/20/79/55/656207955.db2.gz PXNUNPMYZPXKJI-GHMZBOCLSA-N 2 2 255.362 -0.321 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H]2C[NH2+]CC2(C)C)C1 ZINC000711343619 656207958 /nfs/dbraw/zinc/20/79/58/656207958.db2.gz PXNUNPMYZPXKJI-GHMZBOCLSA-N 2 2 255.362 -0.321 10 0 CBAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[NH2+]CC2(C)C)C1 ZINC000711343628 656208112 /nfs/dbraw/zinc/20/81/12/656208112.db2.gz PXNUNPMYZPXKJI-QWRGUYRKSA-N 2 2 255.362 -0.321 10 0 CBAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[NH2+]CC2(C)C)C1 ZINC000711343628 656208116 /nfs/dbraw/zinc/20/81/16/656208116.db2.gz PXNUNPMYZPXKJI-QWRGUYRKSA-N 2 2 255.362 -0.321 10 0 CBAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@]23C[C@H]2C[C@H]([NH3+])C3)C1 ZINC000713276226 656212743 /nfs/dbraw/zinc/21/27/43/656212743.db2.gz YKPIHQSILXJZPQ-XZUYRWCXSA-N 2 2 253.346 -0.439 10 0 CBAELP C[N@H+]1CCO[C@H](CNC(=O)[C@]23C[C@H]2C[C@H]([NH3+])C3)C1 ZINC000713276226 656212748 /nfs/dbraw/zinc/21/27/48/656212748.db2.gz YKPIHQSILXJZPQ-XZUYRWCXSA-N 2 2 253.346 -0.439 10 0 CBAELP