smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H](C)C(=O)NC(N)=O)C1 ZINC000703758660 977189778 /nfs/dbraw/zinc/18/97/78/977189778.db2.gz JWDCAZIDWQOCRS-WKEGUHRASA-N 0 0 259.262 -1.255 10 0 CAAERN CN(CC[N@H+](C)CCO)C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000691369609 954682031 /nfs/dbraw/zinc/68/20/31/954682031.db2.gz CEIUOCHFJIGOLC-SECBINFHSA-N 0 0 273.289 -1.402 10 0 CAAERN NC(=O)C1CC[NH+]([C@H]2CCN(CC(=O)[O-])C2=O)CC1 ZINC000694793302 954792501 /nfs/dbraw/zinc/79/25/01/954792501.db2.gz KUWRQYSUOWDEMT-VIFPVBQESA-N 0 0 269.301 -1.131 10 0 CAAERN NC(=O)C1CC[NH+]([C@@H]2CCN(CC(=O)[O-])C2=O)CC1 ZINC000694793299 954792733 /nfs/dbraw/zinc/79/27/33/954792733.db2.gz KUWRQYSUOWDEMT-SECBINFHSA-N 0 0 269.301 -1.131 10 0 CAAERN NC(=O)C[C@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694913153 954799562 /nfs/dbraw/zinc/79/95/62/954799562.db2.gz UPVDTQLORWYJIN-RKDXNWHRSA-N 0 0 269.301 -1.131 10 0 CAAERN CNC(=O)[C@@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694950974 954800054 /nfs/dbraw/zinc/80/00/54/954800054.db2.gz BOONFYQRHUBANB-BDAKNGLRSA-N 0 0 269.301 -1.260 10 0 CAAERN O=C([O-])CN1CC[C@@H]([NH+]2C[C@@H](CO)[C@H](CO)C2)C1=O ZINC000704497581 954926458 /nfs/dbraw/zinc/92/64/58/954926458.db2.gz IICXYBLZKQXXAM-LPEHRKFASA-N 0 0 272.301 -1.796 10 0 CAAERN CN1CC[C@](O)(C[NH2+]CCS(=O)(=O)CC(=O)[O-])C1 ZINC000705700676 954939565 /nfs/dbraw/zinc/93/95/65/954939565.db2.gz OPRGRTIKGZCWLW-JTQLQIEISA-N 0 0 280.346 -1.858 10 0 CAAERN O=C([O-])CN1CC[C@@H]([N@H+]2CCC[C@@H](CO)[C@H]2CO)C1=O ZINC000710186600 955021325 /nfs/dbraw/zinc/02/13/25/955021325.db2.gz ROFFKYKKUOXCLH-HBNTYKKESA-N 0 0 286.328 -1.263 10 0 CAAERN Cn1cc(C(=O)N(CC[NH+](C)C)CC(=O)[O-])n(C)c1=O ZINC000710461677 955026813 /nfs/dbraw/zinc/02/68/13/955026813.db2.gz REHNGBONWHSZJT-UHFFFAOYSA-N 0 0 284.316 -1.188 10 0 CAAERN COC[C@H](O)C[N@@H+]1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711578669 955056099 /nfs/dbraw/zinc/05/60/99/955056099.db2.gz HENROOQNVSVARA-KOLCDFICSA-N 0 0 263.290 -1.204 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000713234067 955082756 /nfs/dbraw/zinc/08/27/56/955082756.db2.gz JRXANUPLJVMFLX-IUCAKERBSA-N 0 0 259.306 -1.552 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000713242938 955083680 /nfs/dbraw/zinc/08/36/80/955083680.db2.gz XBMYWEPMAINEQF-YIZRAAEISA-N 0 0 258.274 -1.637 10 0 CAAERN CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000713278630 955092549 /nfs/dbraw/zinc/09/25/49/955092549.db2.gz YIPVYGYXDRULCH-NXEZZACHSA-N 0 0 271.317 -1.408 10 0 CAAERN O=C([O-])CN1CC[C@H]([NH2+]C2(CO)CCOCC2)C1=O ZINC000694794659 968951260 /nfs/dbraw/zinc/95/12/60/968951260.db2.gz QLPCBCQPLPQZDC-VIFPVBQESA-N 0 0 272.301 -1.197 10 0 CAAERN NC(=O)[C@@H]1CCCN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807055 968951671 /nfs/dbraw/zinc/95/16/71/968951671.db2.gz GFJULGABCMHXIC-JGVFFNPUSA-N 0 0 255.274 -1.378 10 0 CAAERN O=C([O-])CN1CC[C@@H]([NH2+]C2(CO)CCOCC2)C1=O ZINC000694794658 968951871 /nfs/dbraw/zinc/95/18/71/968951871.db2.gz QLPCBCQPLPQZDC-SECBINFHSA-N 0 0 272.301 -1.197 10 0 CAAERN C[C@]1(CO)C[C@H](O)C[N@@H+]1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000698151729 968971633 /nfs/dbraw/zinc/97/16/33/968971633.db2.gz GQUIKPCKNFVDBV-HOTUBEGUSA-N 0 0 272.301 -1.511 10 0 CAAERN O=C([O-])CS(=O)(=O)CC[NH2+]C[C@]1(O)CCSC1 ZINC000702310053 968993430 /nfs/dbraw/zinc/99/34/30/968993430.db2.gz ISIPESUNRCBIOX-SECBINFHSA-N 0 0 283.371 -1.057 10 0 CAAERN CN1CC[C@H]1C[NH2+]CCS(=O)(=O)CC(=O)[O-] ZINC000710255789 969045858 /nfs/dbraw/zinc/04/58/58/969045858.db2.gz MZSXVBKMRIKAEO-QMMMGPOBSA-N 0 0 250.320 -1.221 10 0 CAAERN COC[C@@H](O)C[N@@H+]1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711578673 969058467 /nfs/dbraw/zinc/05/84/67/969058467.db2.gz HENROOQNVSVARA-ONGXEEELSA-N 0 0 263.290 -1.204 10 0 CAAERN COC[C@@](C)(CO)[NH2+][C@H]1CCN(CC(=O)[O-])C1=O ZINC000716829333 969089333 /nfs/dbraw/zinc/08/93/33/969089333.db2.gz QKRMZKUJRSCPLW-GZMMTYOYSA-N 0 0 260.290 -1.341 10 0 CAAERN COC[C@@](C)(NC(=O)[C@@H]1C[NH2+]CCN1C)C(=O)[O-] ZINC000686125125 976098985 /nfs/dbraw/zinc/09/89/85/976098985.db2.gz ISAJJJROZPUYRR-GZMMTYOYSA-N 0 0 259.306 -1.504 10 0 CAAERN CN1CC[NH2+]C[C@H]1C(=O)NCC1(C(=O)[O-])CCOCC1 ZINC000686123682 976099693 /nfs/dbraw/zinc/09/96/93/976099693.db2.gz RWLGRPBPGTYMBH-JTQLQIEISA-N 0 0 285.344 -1.112 10 0 CAAERN COC[C@](C)(NC(=O)[C@@H]1C[NH2+]CCN1C)C(=O)[O-] ZINC000686125129 976099902 /nfs/dbraw/zinc/09/99/02/976099902.db2.gz ISAJJJROZPUYRR-KWQFWETISA-N 0 0 259.306 -1.504 10 0 CAAERN CN1CC[NH2+]C[C@H]1C(=O)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000686129740 976101553 /nfs/dbraw/zinc/10/15/53/976101553.db2.gz YFVMMXBUKIUIDP-UWVGGRQHSA-N 0 0 271.317 -1.408 10 0 CAAERN [NH3+]CC(=O)NCC(=O)NC[C@H](CC(=O)[O-])C1CC1 ZINC000690493466 976308308 /nfs/dbraw/zinc/30/83/08/976308308.db2.gz WWVYMJOVJMAJMA-QMMMGPOBSA-N 0 0 257.290 -1.322 10 0 CAAERN O=C([O-])C[C@@H]1C(=O)NCCN1C[C@H]1COCCO1 ZINC000690604823 976323800 /nfs/dbraw/zinc/32/38/00/976323800.db2.gz CIJFYWCFHKGAFS-DTWKUNHWSA-N 0 0 258.274 -1.323 10 0 CAAERN CN(CC1C[NH+](C)C1)C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000692230372 976407804 /nfs/dbraw/zinc/40/78/04/976407804.db2.gz HOYPBTNMLYFDKL-UHFFFAOYSA-N 0 0 267.289 -1.004 10 0 CAAERN COC[C@]1(C(=O)[O-])CCCN1C(=O)CNC(=O)C[NH3+] ZINC000692346551 976426739 /nfs/dbraw/zinc/42/67/39/976426739.db2.gz AYPZQIAMIRAREZ-NSHDSACASA-N 0 0 273.289 -1.847 10 0 CAAERN CN(CCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])S(C)(=O)=O ZINC000692456708 976489902 /nfs/dbraw/zinc/48/99/02/976489902.db2.gz RMEILEOCFAHLQK-ZETCQYMHSA-N 0 0 281.334 -1.814 10 0 CAAERN [NH3+]CCn1cc(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)nn1 ZINC000693052486 976582669 /nfs/dbraw/zinc/58/26/69/976582669.db2.gz QXAHPODKLUBHGV-LJGSYFOKSA-N 0 0 253.262 -1.170 10 0 CAAERN NC(=O)[C@@H]1C[NH+](Cc2ccoc2C(=O)[O-])C[C@H]1C(N)=O ZINC000693441621 976635087 /nfs/dbraw/zinc/63/50/87/976635087.db2.gz AJTQNKAOMGBSAA-HTQZYQBOSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@H]1C[N@H+](Cc2ccoc2C(=O)[O-])C[C@H]1C(N)=O ZINC000693441622 976635109 /nfs/dbraw/zinc/63/51/09/976635109.db2.gz AJTQNKAOMGBSAA-OCAPTIKFSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@H]1C[N@H+](Cc2occc2C(=O)[O-])C[C@H]1C(N)=O ZINC000693447922 976636093 /nfs/dbraw/zinc/63/60/93/976636093.db2.gz ZAYRHWLDLJOYAC-OCAPTIKFSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@H]1C[NH+](Cc2occc2C(=O)[O-])C[C@@H]1C(N)=O ZINC000693447925 976636153 /nfs/dbraw/zinc/63/61/53/976636153.db2.gz ZAYRHWLDLJOYAC-YUMQZZPRSA-N 0 0 281.268 -1.004 10 0 CAAERN O=C([O-])c1cn(CCNC(=O)C23CC(C2)C[NH2+]3)nn1 ZINC000694736980 976715722 /nfs/dbraw/zinc/71/57/22/976715722.db2.gz GZLGRALCJHGODF-UHFFFAOYSA-N 0 0 265.273 -1.156 10 0 CAAERN O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1CCN1C(=O)CNC1=O ZINC000695239325 976789271 /nfs/dbraw/zinc/78/92/71/976789271.db2.gz XUHJTVUQPYBDSU-RNFRBKRXSA-N 0 0 257.246 -1.942 10 0 CAAERN CN(C)C(=O)CN1CC[NH+](C[C@@](C)(O)C(=O)[O-])CC1 ZINC000700817258 976979119 /nfs/dbraw/zinc/97/91/19/976979119.db2.gz BHRMBRHTTJALQR-GFCCVEGCSA-N 0 0 273.333 -1.472 10 0 CAAERN COC[C@H](NC(=O)[C@@]1(C)C[C@H](OC)C[NH2+]1)C(=O)[O-] ZINC000701555174 977023970 /nfs/dbraw/zinc/02/39/70/977023970.db2.gz JQLWUUUTAZKEAW-DKCNOQQISA-N 0 0 260.290 -1.031 10 0 CAAERN COC[C@H](NC(=O)[C@@]1(C)C[C@@H](OC)C[NH2+]1)C(=O)[O-] ZINC000701555181 977024677 /nfs/dbraw/zinc/02/46/77/977024677.db2.gz JQLWUUUTAZKEAW-VHSKPIJISA-N 0 0 260.290 -1.031 10 0 CAAERN CN(CCC(=O)[O-])S(=O)(=O)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000702593763 977094391 /nfs/dbraw/zinc/09/43/91/977094391.db2.gz OZYFCUSMEZRNMD-JTQLQIEISA-N 0 0 295.361 -1.706 10 0 CAAERN C[N@@H+]1CC[C@@](O)(CNS(=O)(=O)CCCC(=O)[O-])C1 ZINC000702592851 977094582 /nfs/dbraw/zinc/09/45/82/977094582.db2.gz DZLUCRQTQMVYFC-SNVBAGLBSA-N 0 0 280.346 -1.163 10 0 CAAERN C[N@@H+]1CC[C@](O)(CNS(=O)(=O)CCCC(=O)[O-])C1 ZINC000702592850 977094944 /nfs/dbraw/zinc/09/49/44/977094944.db2.gz DZLUCRQTQMVYFC-JTQLQIEISA-N 0 0 280.346 -1.163 10 0 CAAERN C[C@](O)(C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702958715 977135535 /nfs/dbraw/zinc/13/55/35/977135535.db2.gz MHBGOJNEPKYQHM-CBAPKCEASA-N 0 0 266.319 -1.555 10 0 CAAERN C[C@@](O)(C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702958716 977135775 /nfs/dbraw/zinc/13/57/75/977135775.db2.gz MHBGOJNEPKYQHM-IONNQARKSA-N 0 0 266.319 -1.555 10 0 CAAERN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000703003575 977142310 /nfs/dbraw/zinc/14/23/10/977142310.db2.gz NRPACGFATFBJDO-BQBZGAKWSA-N 0 0 279.318 -2.062 10 0 CAAERN NC(=O)[C@@H]1C[NH+](Cc2ccc(C(=O)[O-])o2)C[C@H]1C(N)=O ZINC000703534617 977170380 /nfs/dbraw/zinc/17/03/80/977170380.db2.gz YJRWIPYCHDXLJX-HTQZYQBOSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@H]1C[N@H+](Cc2ccc(C(=O)[O-])o2)C[C@H]1C(N)=O ZINC000703534619 977170398 /nfs/dbraw/zinc/17/03/98/977170398.db2.gz YJRWIPYCHDXLJX-OCAPTIKFSA-N 0 0 281.268 -1.004 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@H+](C[C@H](O)CN2CCOCC2)C1 ZINC000703743339 977182832 /nfs/dbraw/zinc/18/28/32/977182832.db2.gz VJJYWSLRVDUUKD-YPMHNXCESA-N 0 0 288.344 -1.145 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@H+](C[C@@H](O)CN2CCOCC2)C1 ZINC000703743325 977183013 /nfs/dbraw/zinc/18/30/13/977183013.db2.gz VJJYWSLRVDUUKD-AAEUAGOBSA-N 0 0 288.344 -1.145 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@@H+]([C@H]2CC(=O)N(C)C2=O)C1 ZINC000703758566 977189657 /nfs/dbraw/zinc/18/96/57/977189657.db2.gz KBLOTWLNFBQNCK-CPCISQLKSA-N 0 0 256.258 -1.081 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@H+](CCS(N)(=O)=O)C1 ZINC000703771518 977194620 /nfs/dbraw/zinc/19/46/20/977194620.db2.gz RKNBTFVQEJLNMY-QMMMGPOBSA-N 0 0 252.292 -1.550 10 0 CAAERN COC[C@](C)(NC(=O)[C@@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705754671 977291086 /nfs/dbraw/zinc/29/10/86/977291086.db2.gz KMVVVSQLSJXKOQ-PELKAZGASA-N 0 0 287.316 -1.587 10 0 CAAERN COC[C@@](C)(NC(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705754697 977291263 /nfs/dbraw/zinc/29/12/63/977291263.db2.gz KMVVVSQLSJXKOQ-QPUJVOFHSA-N 0 0 287.316 -1.587 10 0 CAAERN O=C([O-])[C@@]1(O)CC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000706441279 977321654 /nfs/dbraw/zinc/32/16/54/977321654.db2.gz SGZNOIQJWCBTCJ-LLVKDONJSA-N 0 0 256.258 -1.343 10 0 CAAERN COCCCNC(=O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706459635 977328535 /nfs/dbraw/zinc/32/85/35/977328535.db2.gz NZRKUDZTYWKKHI-NSHDSACASA-N 0 0 260.290 -1.340 10 0 CAAERN COCC[N@H+](C)C[C@H](O)CN1CC(O)(C(=O)[O-])C1 ZINC000706462556 977330399 /nfs/dbraw/zinc/33/03/99/977330399.db2.gz KQHLPFBSQCZXSY-VIFPVBQESA-N 0 0 262.306 -1.943 10 0 CAAERN C[C@@H]1CN(C(=O)C[N@@H+]2CC[C@@](O)(C(=O)[O-])C2)CCO1 ZINC000706469500 977334569 /nfs/dbraw/zinc/33/45/69/977334569.db2.gz TZVKZDJSVGHLDJ-SKDRFNHKSA-N 0 0 272.301 -1.245 10 0 CAAERN COCCOC[C@@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706469583 977334727 /nfs/dbraw/zinc/33/47/27/977334727.db2.gz WFEOPFXVEHAJPR-ONGXEEELSA-N 0 0 263.290 -1.468 10 0 CAAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706471168 977335752 /nfs/dbraw/zinc/33/57/52/977335752.db2.gz HUPFCIFJQWKSPD-HOSYDEDBSA-N 0 0 277.317 -1.080 10 0 CAAERN COCCN(C)C[C@@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706471212 977336563 /nfs/dbraw/zinc/33/65/63/977336563.db2.gz JMYCSSQPZGCHRL-ZYHUDNBSSA-N 0 0 276.333 -1.553 10 0 CAAERN O=C([O-])[C@@]1(O)CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000706479424 977338989 /nfs/dbraw/zinc/33/89/89/977338989.db2.gz JPVVDLVOOKJYOA-SNVBAGLBSA-N 0 0 257.246 -1.940 10 0 CAAERN Cn1cc(C(=O)N2CC[NH+](CC(=O)[O-])CC2)[nH]c1=O ZINC000708320823 977422461 /nfs/dbraw/zinc/42/24/61/977422461.db2.gz JTXINWNZXLOMJT-UHFFFAOYSA-N 0 0 268.273 -1.032 10 0 CAAERN COC[C@H](NC(=O)[C@@]1(C[NH3+])CCCOC1)C(=O)[O-] ZINC000710370425 977507318 /nfs/dbraw/zinc/50/73/18/977507318.db2.gz FTMJHYKAGHQDQK-GZMMTYOYSA-N 0 0 260.290 -1.042 10 0 CAAERN COC[C@@H](NC(=O)[C@@]1(C[NH3+])CCCOC1)C(=O)[O-] ZINC000710370428 977507325 /nfs/dbraw/zinc/50/73/25/977507325.db2.gz FTMJHYKAGHQDQK-LDYMZIIASA-N 0 0 260.290 -1.042 10 0 CAAERN CC[C@H](NC(=O)[C@@]1(COC)C[NH2+]CCO1)C(=O)[O-] ZINC000710709393 977520836 /nfs/dbraw/zinc/52/08/36/977520836.db2.gz FCQRUMQRDKHWOW-KWQFWETISA-N 0 0 260.290 -1.029 10 0 CAAERN COC[C@]1(C(=O)NC[C@@H](C)C(=O)[O-])C[NH2+]CCO1 ZINC000710710998 977521064 /nfs/dbraw/zinc/52/10/64/977521064.db2.gz MBNFOSOOCLXFPR-KCJUWKMLSA-N 0 0 260.290 -1.172 10 0 CAAERN C[C@]1(C(=O)N2CCO[C@@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710712399 977521927 /nfs/dbraw/zinc/52/19/27/977521927.db2.gz QDSVJJBJSDNRJS-LDYMZIIASA-N 0 0 258.274 -1.323 10 0 CAAERN COC[C@]1(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710747406 977522148 /nfs/dbraw/zinc/52/21/48/977522148.db2.gz RNTDQRQBJUNPKP-AUTRQRHGSA-N 0 0 272.301 -1.029 10 0 CAAERN C[C@@]1(C(=O)N2CCO[C@@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710712396 977522184 /nfs/dbraw/zinc/52/21/84/977522184.db2.gz QDSVJJBJSDNRJS-KCJUWKMLSA-N 0 0 258.274 -1.323 10 0 CAAERN C[C@]1(C(=O)N2CCO[C@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710712393 977522629 /nfs/dbraw/zinc/52/26/29/977522629.db2.gz QDSVJJBJSDNRJS-GZMMTYOYSA-N 0 0 258.274 -1.323 10 0 CAAERN COC[C@@]1(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710747418 977522687 /nfs/dbraw/zinc/52/26/87/977522687.db2.gz RNTDQRQBJUNPKP-VDDIYKPWSA-N 0 0 272.301 -1.029 10 0 CAAERN COC[C@]1(C(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C[NH2+]CCO1 ZINC000714922937 977683456 /nfs/dbraw/zinc/68/34/56/977683456.db2.gz GZZXUALVPRWYST-AUTRQRHGSA-N 0 0 272.301 -1.172 10 0 CAAERN O=C([O-])c1cn(CC(=O)NC23CC[NH+](CC2)C3)nn1 ZINC000715841647 977792683 /nfs/dbraw/zinc/79/26/83/977792683.db2.gz GWEZXNKJHCLTJQ-UHFFFAOYSA-N 0 0 265.273 -1.059 10 0 CAAERN C[C@@H](NC(=O)c1ccco1)C(=O)NC(CO)CO ZINC000087750002 230161172 /nfs/dbraw/zinc/16/11/72/230161172.db2.gz MHCWSXVZWZKDHL-SSDOTTSWSA-N 0 0 256.258 -1.133 10 0 CAAERN O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370347 230161327 /nfs/dbraw/zinc/16/13/27/230161327.db2.gz IXSWRNMDCYIIDV-NEPJUHHUSA-N 0 0 297.355 -1.175 10 0 CAAERN COCCCNC(=O)CN(C)C(=O)[C@@H]1COCCN1 ZINC000088371107 230162676 /nfs/dbraw/zinc/16/26/76/230162676.db2.gz CZJIROHSRKZMDU-JTQLQIEISA-N 0 0 273.333 -1.414 10 0 CAAERN O=C(NCCCN1CCOCC1)[C@@H]1COCCN1 ZINC000088357930 230162995 /nfs/dbraw/zinc/16/29/95/230162995.db2.gz SQBJUTKIGKIDLF-NSHDSACASA-N 0 0 257.334 -1.187 10 0 CAAERN NC(=O)[C@@H]1COCCN1C(=O)CNCC(F)(F)F ZINC000126759232 230175038 /nfs/dbraw/zinc/17/50/38/230175038.db2.gz DNGRRDIDDBIERQ-LURJTMIESA-N 0 0 269.223 -1.149 10 0 CAAERN NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000095553169 185008272 /nfs/dbraw/zinc/00/82/72/185008272.db2.gz VORWCQRDADUXEU-UHFFFAOYSA-N 0 0 251.289 -1.051 10 0 in-vitro CAAERN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000082554995 178089661 /nfs/dbraw/zinc/08/96/61/178089661.db2.gz PIAOZKLHYVWMSJ-RITPCOANSA-N 0 0 250.276 -1.908 10 0 CAAERN [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000082554996 178089930 /nfs/dbraw/zinc/08/99/30/178089930.db2.gz PIAOZKLHYVWMSJ-WDSKDSINSA-N 0 0 250.276 -1.908 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N1CC[C@@H](O)C1 ZINC000177025297 230192590 /nfs/dbraw/zinc/19/25/90/230192590.db2.gz IYUNJQBRIITURW-MRVPVSSYSA-N 0 0 250.320 -1.139 10 0 CAAERN CCS(=O)(=O)CC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178718241 230194221 /nfs/dbraw/zinc/19/42/21/230194221.db2.gz GKRFBTOOFWXFJJ-JTQLQIEISA-N 0 0 275.374 -1.463 10 0 CAAERN CN(C(=O)[C@H]([NH3+])CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000082572089 178110033 /nfs/dbraw/zinc/11/00/33/178110033.db2.gz VTKRICHRTAYVMS-NKWVEPMBSA-N 0 0 264.303 -1.566 10 0 CAAERN O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000095921646 185031918 /nfs/dbraw/zinc/03/19/18/185031918.db2.gz SPYSOSUFGSNSMY-HMUNZLOLSA-N 0 0 283.280 -1.784 10 0 CAAERN O=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095921558 185032031 /nfs/dbraw/zinc/03/20/31/185032031.db2.gz MYEUFSLWFIOAGY-SVNGYHJRSA-N 0 0 284.264 -1.470 10 0 CAAERN NC(=O)c1cc(N)cc(C(=O)NC[C@H](O)CO)c1 ZINC000095931910 185032995 /nfs/dbraw/zinc/03/29/95/185032995.db2.gz FUCJOJDLLQGJAY-VIFPVBQESA-N 0 0 253.258 -1.549 10 0 CAAERN C[C@H](O)[C@H]1O[C@@H](n2c(=O)cc[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000095933131 185033566 /nfs/dbraw/zinc/03/35/66/185033566.db2.gz APXODBGQMDSNDW-IVWKKDOASA-N 0 0 258.230 -2.463 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CCN1C(=O)CNC1=O ZINC000189287487 230204370 /nfs/dbraw/zinc/20/43/70/230204370.db2.gz PVHIQDZOCQEAAD-MRVPVSSYSA-N 0 0 254.290 -1.251 10 0 CAAERN C[C@H](NC(=O)CN1CCCN(C)C(=O)C1)C(=O)N(C)C ZINC000191116544 230208700 /nfs/dbraw/zinc/20/87/00/230208700.db2.gz UFVARYJAVYLHNQ-JTQLQIEISA-N 0 0 284.360 -1.257 10 0 CAAERN O=C(CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1)NC1CC1 ZINC000194859853 230209533 /nfs/dbraw/zinc/20/95/33/230209533.db2.gz KOOKAALZBAPFEC-JTQLQIEISA-N 0 0 294.355 -1.455 10 0 CAAERN CS(=O)(=O)NCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000223972764 230212881 /nfs/dbraw/zinc/21/28/81/230212881.db2.gz IZHNYYZAVRSSLV-ZETCQYMHSA-N 0 0 263.319 -1.822 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C[C@@H](O)CN1CCOCC1 ZINC000249057361 230219208 /nfs/dbraw/zinc/21/92/08/230219208.db2.gz PBLWPYNUUWODJZ-NEPJUHHUSA-N 0 0 271.361 -1.110 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(S(=O)(=O)C[C@@H]2CCCO2)C1 ZINC000336807900 230235460 /nfs/dbraw/zinc/23/54/60/230235460.db2.gz ALRROJHJBPOCCU-GXSJLCMTSA-N 0 0 292.357 -1.193 10 0 CAAERN Cn1c(=O)cc(CN2C[C@H](F)C[C@H]2CO)n(C)c1=O ZINC000444786240 230339125 /nfs/dbraw/zinc/33/91/25/230339125.db2.gz SRLSWSSAIPPRLR-SCZZXKLOSA-N 0 0 271.292 -1.011 10 0 CAAERN CC[C@H](NC(=O)[C@@H]1COCCN1)C(=O)N1CCOCC1 ZINC000262618337 529544040 /nfs/dbraw/zinc/54/40/40/529544040.db2.gz DZYMXPWVMHZGND-QWRGUYRKSA-N 0 0 285.344 -1.272 10 0 CAAERN CC[C@@H](NC(=O)[C@H]1COCCN1)C(=O)N1CCOCC1 ZINC000262618335 529659649 /nfs/dbraw/zinc/65/96/49/529659649.db2.gz DZYMXPWVMHZGND-GHMZBOCLSA-N 0 0 285.344 -1.272 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408449420 295700266 /nfs/dbraw/zinc/70/02/66/295700266.db2.gz FXDZEZDREKJRTG-JGVFFNPUSA-N 0 0 293.345 -2.021 10 0 CAAERN CN1CCO[C@@H](CNC(=O)N2CCNC(=O)CC2)C1 ZINC000105279227 529783168 /nfs/dbraw/zinc/78/31/68/529783168.db2.gz BDVRRLWQFLTCFO-JTQLQIEISA-N 0 0 270.333 -1.152 10 0 CAAERN CN1CCO[C@H](CNC(=O)N2CCNC(=O)CC2)C1 ZINC000105279223 529789164 /nfs/dbraw/zinc/78/91/64/529789164.db2.gz BDVRRLWQFLTCFO-SNVBAGLBSA-N 0 0 270.333 -1.152 10 0 CAAERN CN1CCO[C@H]2CN(C(=O)Cn3cccnc3=O)C[C@@H]21 ZINC000329977177 529790459 /nfs/dbraw/zinc/79/04/59/529790459.db2.gz ZJOKPXOELSYDDX-QWRGUYRKSA-N 0 0 278.312 -1.215 10 0 CAAERN CN1CCO[C@H]2CN(CCNS(C)(=O)=O)C[C@H]21 ZINC000352066565 529790937 /nfs/dbraw/zinc/79/09/37/529790937.db2.gz ABPSVQOHUBKEBP-ZJUUUORDSA-N 0 0 263.363 -1.450 10 0 CAAERN CN(CC(=O)N1C[C@H](F)C[C@@H]1CO)S(C)(=O)=O ZINC000444573699 529830046 /nfs/dbraw/zinc/83/00/46/529830046.db2.gz FUXRVPXNDKKIJQ-HTQZYQBOSA-N 0 0 268.310 -1.191 10 0 CAAERN CNC(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000334912454 529878428 /nfs/dbraw/zinc/87/84/28/529878428.db2.gz JOGPSPFKZZUFPM-QMMMGPOBSA-N 0 0 254.290 -1.394 10 0 CAAERN CNC(=O)[C@H]1CCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000170928561 529924336 /nfs/dbraw/zinc/92/43/36/529924336.db2.gz GQAZONUPIJBPIN-WDEREUQCSA-N 0 0 296.371 -1.079 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000444566288 530013882 /nfs/dbraw/zinc/01/38/82/530013882.db2.gz DKZKUFKPKPJGSI-NKWVEPMBSA-N 0 0 254.283 -1.533 10 0 CAAERN CN1C(=O)CC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1=O ZINC000134921172 530040936 /nfs/dbraw/zinc/04/09/36/530040936.db2.gz SSKYICKSZCXFOB-NKWVEPMBSA-N 0 0 253.258 -1.614 10 0 CAAERN CN1CC(=O)N(CC(=O)N2C[C@H](F)C[C@@H]2CO)C1=O ZINC000444582450 530046696 /nfs/dbraw/zinc/04/66/96/530046696.db2.gz YWOOIYDDCHETGR-HTQZYQBOSA-N 0 0 273.264 -1.188 10 0 CAAERN CN1CCCN(CC(=O)NCC(=O)N2CCCC2)CC1=O ZINC000191063146 530053855 /nfs/dbraw/zinc/05/38/55/530053855.db2.gz SFBXKSAVMBJSRM-UHFFFAOYSA-N 0 0 296.371 -1.111 10 0 CAAERN CN1CCN(C(=O)CN2CCO[C@H](CO)C2)CC1 ZINC000168589022 530067947 /nfs/dbraw/zinc/06/79/47/530067947.db2.gz CUTYGFWAUVCEPT-NSHDSACASA-N 0 0 257.334 -1.547 10 0 CAAERN CNS(=O)(=O)CCNC(=O)[C@@H]1CCCCC(=O)N1 ZINC000408448022 290755542 /nfs/dbraw/zinc/75/55/42/290755542.db2.gz MPZHKMXCHDQHJC-QMMMGPOBSA-N 0 0 277.346 -1.289 10 0 CAAERN CC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1 ZINC000085484743 179080303 /nfs/dbraw/zinc/08/03/03/179080303.db2.gz RWYFZABPLDFELM-NQMVMOMDSA-N 0 0 269.257 -1.158 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 ZINC000100074267 185704817 /nfs/dbraw/zinc/70/48/17/185704817.db2.gz WYAUCALSJXKRMX-XNNYQTJBSA-N 0 0 282.256 -2.367 10 0 CAAERN C[C@@H](C(=O)NC(N)=O)N1CCS(=O)(=O)[C@@H](C)C1 ZINC000408203484 295767712 /nfs/dbraw/zinc/76/77/12/295767712.db2.gz QPUCDXPUCWKQER-BQBZGAKWSA-N 0 0 263.319 -1.311 10 0 CAAERN C[C@@H](C(=O)NC(N)=O)N1CCS(=O)(=O)[C@H](C)C1 ZINC000408203491 295767858 /nfs/dbraw/zinc/76/78/58/295767858.db2.gz QPUCDXPUCWKQER-RQJHMYQMSA-N 0 0 263.319 -1.311 10 0 CAAERN NC(=O)[C@H]1C[C@H](O)CN1C(=O)Cn1cnc(N)n1 ZINC000103475754 185843526 /nfs/dbraw/zinc/84/35/26/185843526.db2.gz GJGYNKCMJKPQFL-NTSWFWBYSA-N 0 0 254.250 -2.693 10 0 CAAERN CC[C@H]1C(=O)NCCN1C(=O)[C@H](N)CCS(C)(=O)=O ZINC000104125677 185899887 /nfs/dbraw/zinc/89/98/87/185899887.db2.gz NSUZPIRFATYUNJ-BDAKNGLRSA-N 0 0 291.373 -1.515 10 0 CAAERN CCCn1ccc(=O)n(CC(=O)NC(N)=O)c1=O ZINC000104288327 185955751 /nfs/dbraw/zinc/95/57/51/185955751.db2.gz YMNLPUIBTHZQBN-UHFFFAOYSA-N 0 0 254.246 -1.385 10 0 CAAERN Cn1ccc(=O)n(CC(=O)N2CCC(=O)CC2)c1=O ZINC000104290625 185956876 /nfs/dbraw/zinc/95/68/76/185956876.db2.gz OCWYNIZJWFPDRQ-UHFFFAOYSA-N 0 0 265.269 -1.262 10 0 CAAERN Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000105416812 186056436 /nfs/dbraw/zinc/05/64/36/186056436.db2.gz DXEJZRDJXRVUPN-KVPKETBZSA-N 0 0 258.230 -2.772 10 0 CAAERN Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1=O ZINC000105416814 186057202 /nfs/dbraw/zinc/05/72/02/186057202.db2.gz DXEJZRDJXRVUPN-CWKFCGSDSA-N 0 0 258.230 -2.772 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1CCN1CCCS1(=O)=O ZINC000408043980 303312182 /nfs/dbraw/zinc/31/21/82/303312182.db2.gz LRDUKKOWCOSMLG-BDAKNGLRSA-N 0 0 279.337 -1.080 10 0 CAAERN COC(=O)CCCS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000129282685 291000138 /nfs/dbraw/zinc/00/01/38/291000138.db2.gz KLIDZOOWERGXMW-MRVPVSSYSA-N 0 0 294.329 -1.545 10 0 CAAERN CN1CCO[C@H]2CN(CCNS(C)(=O)=O)C[C@@H]21 ZINC000130953097 283036168 /nfs/dbraw/zinc/03/61/68/283036168.db2.gz ABPSVQOHUBKEBP-UWVGGRQHSA-N 0 0 263.363 -1.450 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000022054075 304046384 /nfs/dbraw/zinc/04/63/84/304046384.db2.gz KTNVTDIFZTZBJY-PKZYVASSSA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000002379112 304046423 /nfs/dbraw/zinc/04/64/23/304046423.db2.gz KTNVTDIFZTZBJY-QSFUFRPTSA-N 0 0 277.317 -1.609 10 0 CAAERN C[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@H](O)[C@H]1O ZINC000022054460 291241286 /nfs/dbraw/zinc/24/12/86/291241286.db2.gz GYDDKOLSWBGKSZ-YTKLMKCDSA-N 0 0 262.649 -1.171 10 0 in-vitro CAAERN O=C([O-])[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[NH2+]1 ZINC000013537557 304111757 /nfs/dbraw/zinc/11/17/57/304111757.db2.gz BRPMXFSTKXXNHF-IUCAKERBSA-N 0 0 269.301 -1.070 10 0 CAAERN C[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408064616 296141067 /nfs/dbraw/zinc/14/10/67/296141067.db2.gz LMZTXVATJBLRCF-PRJMDXOYSA-N 0 0 293.345 -1.975 10 0 CAAERN COC(=O)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1CCC(=O)N1C ZINC000408268803 291478969 /nfs/dbraw/zinc/47/89/69/291478969.db2.gz OWMYFIMNLKBDTG-YUMQZZPRSA-N 0 0 283.284 -1.893 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)N2CCS(=O)(=O)CC2)C1 ZINC000408028614 294615242 /nfs/dbraw/zinc/61/52/42/294615242.db2.gz QGASKNJLRIFAAG-UWVGGRQHSA-N 0 0 292.357 -1.082 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@@]2(C)CCCNC2=O)CC1 ZINC000365264715 296167688 /nfs/dbraw/zinc/16/76/88/296167688.db2.gz HIRDJKFBZJXVED-YGRLFVJLSA-N 0 0 297.355 -1.046 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC000408159977 296184716 /nfs/dbraw/zinc/18/47/16/296184716.db2.gz HUYHHGPUOCZHRJ-VWYCJHECSA-N 0 0 285.344 -1.456 10 0 CAAERN O=Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000002169996 372759397 /nfs/dbraw/zinc/75/93/97/372759397.db2.gz BGOFCVIGEYGEOF-KIJLLGNVSA-N 0 0 284.264 -1.322 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002567650 372763508 /nfs/dbraw/zinc/76/35/08/372763508.db2.gz BUANFPRKJKJSRR-ACZMJKKPSA-N 0 0 288.304 -2.327 10 0 CAAERN OC[C@H]1O[C@@H](n2cnc3c4nccn4cnc32)[C@H](O)[C@@H]1O ZINC000003814308 372765902 /nfs/dbraw/zinc/76/59/02/372765902.db2.gz LRPBXXZUPUBCAP-WOUKDFQISA-N 0 0 291.267 -1.310 10 0 CAAERN Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000012504404 372788564 /nfs/dbraw/zinc/78/85/64/372788564.db2.gz DBZQFUNLCALWDY-GPUHXXMPSA-N 0 0 266.257 -1.375 10 0 in-vitro CAAERN O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1 ZINC000032790927 372789039 /nfs/dbraw/zinc/78/90/39/372789039.db2.gz PUEDDPCUCPRQNY-DOLQZWNJSA-O 0 0 256.234 -1.716 10 0 CAAERN Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000013507671 372790294 /nfs/dbraw/zinc/79/02/94/372790294.db2.gz UTAIYTHAJQNQDW-UHTZMRCNSA-N 0 0 297.271 -2.676 10 0 CAAERN CNC(=O)NC(=O)CN1CCC[C@H]2C(=O)NC[C@H]21 ZINC000407960315 372790331 /nfs/dbraw/zinc/79/03/31/372790331.db2.gz XLTBVWMCLZGNTM-HTQZYQBOSA-N 0 0 254.290 -1.348 10 0 CAAERN Nc1nc(=O)n(CCN2C(=O)CS[C@H]2CO)cc1F ZINC000003959130 372768551 /nfs/dbraw/zinc/76/85/51/372768551.db2.gz KIBYNOSVQCZDBT-QMMMGPOBSA-N 0 0 288.304 -1.142 10 0 CAAERN O=c1[nH]ncc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000006718838 372770406 /nfs/dbraw/zinc/77/04/06/372770406.db2.gz RGGMSDLTIBZPLV-VPCXQMTMSA-N 0 0 268.229 -2.269 10 0 CAAERN CC(C)OC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000146018141 372774364 /nfs/dbraw/zinc/77/43/64/372774364.db2.gz QHXUBJIEVLQAKR-NKWVEPMBSA-N 0 0 262.262 -1.783 10 0 CAAERN CO[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000005743412 372775390 /nfs/dbraw/zinc/77/53/90/372775390.db2.gz NSQWYQDUKZKFCL-CBLPJQPBSA-N 0 0 297.307 -1.130 10 0 CAAERN [NH3+]CC(=O)NCC(=O)NCCC(=O)NCC(=O)[O-] ZINC000002561018 372776952 /nfs/dbraw/zinc/77/69/52/372776952.db2.gz MOTORLNNDUAEKE-UHFFFAOYSA-N 0 0 260.250 -3.232 10 0 CAAERN [NH3+]CCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002560979 372777314 /nfs/dbraw/zinc/77/73/14/372777314.db2.gz QGNYWQOMJSTUQZ-BQBZGAKWSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN C[C@@H]1[C@](C)(N)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O ZINC000019327241 372797694 /nfs/dbraw/zinc/79/76/94/372797694.db2.gz QLUCCJIGPHMXHF-PDFZIDOMSA-N 0 0 254.246 -1.282 10 0 CAAERN CN(CC(=O)N1CCC[C@@H]1C(N)=O)S(C)(=O)=O ZINC000047641526 372800178 /nfs/dbraw/zinc/80/01/78/372800178.db2.gz AJIQYPLNSFOCCH-SSDOTTSWSA-N 0 0 263.319 -1.646 10 0 CAAERN O=c1ccn([C@H]2O[C@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000021304200 372800465 /nfs/dbraw/zinc/80/04/65/372800465.db2.gz CTODIORMSGGKCS-BPKNUMDDSA-N 0 0 290.247 -2.124 10 0 CAAERN OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000043465512 372802515 /nfs/dbraw/zinc/80/25/15/372802515.db2.gz NEZJDVYDSZTRFS-LVEVGFFFSA-N 0 0 256.254 -1.135 10 0 CAAERN C[C@@]1(O)[C@H](n2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000097975445 372803081 /nfs/dbraw/zinc/80/30/81/372803081.db2.gz IZDKLIPLXAIBNF-DREVHPFMSA-N 0 0 282.256 -1.879 10 0 CAAERN O=Cc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000043509530 372804865 /nfs/dbraw/zinc/80/48/65/372804865.db2.gz BGOFCVIGEYGEOF-IEECTRCBSA-N 0 0 284.264 -1.322 10 0 CAAERN COC(=N)CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000143741751 372805677 /nfs/dbraw/zinc/80/56/77/372805677.db2.gz QMZQMASPATYOGL-GDJKBKKHSA-N 0 0 267.303 -1.857 10 0 CAAERN CC[C@@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000033986607 372814293 /nfs/dbraw/zinc/81/42/93/372814293.db2.gz ICMIHTLTWWCGHN-GOFVFXDOSA-N 0 0 251.279 -2.663 10 0 CAAERN Nc1nc2c(cnn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000033976379 372814499 /nfs/dbraw/zinc/81/44/99/372814499.db2.gz DLLZQBWJRMFLAD-RRKCRQDMSA-N 0 0 267.245 -1.658 10 0 CAAERN CCCCCO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000015218548 372814652 /nfs/dbraw/zinc/81/46/52/372814652.db2.gz SNGWVXBFQQWMDJ-CHWFTXMASA-N 0 0 250.291 -1.005 10 0 CAAERN CC[C@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000033986608 372815069 /nfs/dbraw/zinc/81/50/69/372815069.db2.gz ICMIHTLTWWCGHN-JTPBWFLFSA-N 0 0 251.279 -2.663 10 0 CAAERN O=c1ccc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1 ZINC000043771847 372830098 /nfs/dbraw/zinc/83/00/98/372830098.db2.gz HVLCOPJJBYXLCO-NQMVMOMDSA-N 0 0 279.252 -1.275 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl ZINC000013518145 372832640 /nfs/dbraw/zinc/83/26/40/372832640.db2.gz LDCUBKKZHSYQTJ-MNCSTQPFSA-N 0 0 278.648 -2.199 10 0 in-vitro CAAERN NS(=O)(=O)[C@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616661056 372835145 /nfs/dbraw/zinc/83/51/45/372835145.db2.gz WCQALYNQBGKOEL-YFKPBYRVSA-N 0 0 259.309 -2.473 10 0 CAAERN COC(=O)[C@@H]1CCC2=C(N[C@@H]3NNCN3C2=O)C1=O ZINC000048548062 372841438 /nfs/dbraw/zinc/84/14/38/372841438.db2.gz HKDUKPUUIXYQCS-WHHMAUIRSA-N 0 0 266.257 -1.613 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F ZINC000000022805 372862937 /nfs/dbraw/zinc/86/29/37/372862937.db2.gz ZGYYPTJWJBEXBC-GQTRHBFLSA-N 0 0 269.236 -1.003 10 0 CAAERN Nc1n[nH]c(=O)c2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000043771761 372879713 /nfs/dbraw/zinc/87/97/13/372879713.db2.gz NAOREVRHIFWESW-HSUXUTPPSA-N 0 0 267.245 -1.658 10 0 CAAERN COCCS(=O)(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408032410 372867950 /nfs/dbraw/zinc/86/79/50/372867950.db2.gz WTDYCMDEOREMFC-SFYZADRCSA-N 0 0 266.319 -1.463 10 0 CAAERN CO[C@@H](C)CS(=O)(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408030836 372868056 /nfs/dbraw/zinc/86/80/56/372868056.db2.gz NXFZGWHBXVOLOY-YIZRAAEISA-N 0 0 280.346 -1.074 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCOCC2)C[C@H](C(N)=O)O1 ZINC000625736213 372870998 /nfs/dbraw/zinc/87/09/98/372870998.db2.gz XDTCTADOMGJRQQ-VHSXEESVSA-N 0 0 271.317 -1.580 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCOCC2)C[C@@H](C(N)=O)O1 ZINC000625736212 372871692 /nfs/dbraw/zinc/87/16/92/372871692.db2.gz XDTCTADOMGJRQQ-UWVGGRQHSA-N 0 0 271.317 -1.580 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@@H](C(N)=O)O1 ZINC000625736176 372871857 /nfs/dbraw/zinc/87/18/57/372871857.db2.gz FGAOQDDBYBHYKK-IUCAKERBSA-N 0 0 284.316 -2.481 10 0 CAAERN Nc1n[nH]c(=O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c21 ZINC000043771722 372878434 /nfs/dbraw/zinc/87/84/34/372878434.db2.gz NBOYANBIEGQORB-HSUXUTPPSA-N 0 0 267.245 -1.658 10 0 CAAERN C[C@@H]1CCN(S(=O)(=O)N2CCOC[C@H]2C(N)=O)C1 ZINC000408129559 372878998 /nfs/dbraw/zinc/87/89/98/372878998.db2.gz ALJOTYPJIGDUSV-BDAKNGLRSA-N 0 0 277.346 -1.241 10 0 CAAERN Cn1c(=O)c(C(=O)[O-])cn(C[C@@H]2CC[NH2+]C2)c1=O ZINC000409440155 372859344 /nfs/dbraw/zinc/85/93/44/372859344.db2.gz JTUKZVXVWIAHJG-SSDOTTSWSA-N 0 0 253.258 -1.145 10 0 CAAERN O=C(N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000065734519 372860319 /nfs/dbraw/zinc/86/03/19/372860319.db2.gz VSGKVJPCJOJUBP-ZZZDWPBISA-N 0 0 283.280 -1.784 10 0 in-vitro CAAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000393427396 372860455 /nfs/dbraw/zinc/86/04/55/372860455.db2.gz NVZZSPMOEVXOJF-ACZMJKKPSA-N 0 0 268.273 -1.632 10 0 CAAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000393427406 372860732 /nfs/dbraw/zinc/86/07/32/372860732.db2.gz NVZZSPMOEVXOJF-VQVTYTSYSA-N 0 0 268.273 -1.632 10 0 CAAERN Nc1ccn([C@@H]2O[C@H]([C@@H]3C=CO3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000059577076 372879619 /nfs/dbraw/zinc/87/96/19/372879619.db2.gz FGMRWWAXXLDTKL-LSFGRMBMSA-N 0 0 267.241 -1.643 10 0 CAAERN O=S(=O)(CCO)CCCCCS(=O)(=O)CCO ZINC000095884101 372892564 /nfs/dbraw/zinc/89/25/64/372892564.db2.gz FEOAVKJLBUUJIY-UHFFFAOYSA-N 0 0 288.387 -1.029 10 0 CAAERN CC1(C)O[C@H]2[C@H](n3cnc(C(N)=O)c3N)O[C@H](CO)[C@@H]2O1 ZINC000166032036 372898732 /nfs/dbraw/zinc/89/87/32/372898732.db2.gz HUTXHGRHFXEXPQ-GZCUOZMLSA-N 0 0 298.299 -1.026 10 0 CAAERN OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1SCCS1 ZINC000242548505 372900890 /nfs/dbraw/zinc/90/08/90/372900890.db2.gz LOVIILREBFKRIA-ZTYPAOSTSA-N 0 0 256.345 -1.772 10 0 CAAERN Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO ZINC000098090634 372886478 /nfs/dbraw/zinc/88/64/78/372886478.db2.gz HMUOMFLFUUHUPE-CSMHCCOUSA-N 0 0 257.246 -2.042 10 0 CAAERN NC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000106403589 372903280 /nfs/dbraw/zinc/90/32/80/372903280.db2.gz YMJWCYLPMHAALV-QZABAPFNSA-N 0 0 253.280 -3.876 10 0 CAAERN CCN1C[C@H](C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)CC1=O ZINC000084795905 372903442 /nfs/dbraw/zinc/90/34/42/372903442.db2.gz SFDIEMWIHGJKIQ-OQPBUACISA-N 0 0 294.311 -1.335 10 0 CAAERN O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@H]12 ZINC000105427101 372903513 /nfs/dbraw/zinc/90/35/13/372903513.db2.gz DRCJGCOYHLTVNR-BNGJREEGSA-N 0 0 272.260 -1.174 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(CCS(=O)(=O)N(C)C)C1 ZINC000352377065 372924474 /nfs/dbraw/zinc/92/44/74/372924474.db2.gz WOKOOOCRPIBHIO-UWVGGRQHSA-N 0 0 266.363 -1.041 10 0 CAAERN O=S1(=O)CC[C@H](N[C@H]2CS(=O)(=O)C[C@H]2O)C1 ZINC000247850458 372905504 /nfs/dbraw/zinc/90/55/04/372905504.db2.gz GRTBOTLWGXONSB-BIIVOSGPSA-N 0 0 269.344 -2.079 10 0 CAAERN C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000044169885 372909638 /nfs/dbraw/zinc/90/96/38/372909638.db2.gz NVKAMPJSWMHVDK-BIZOXHKASA-N 0 0 297.271 -2.297 10 0 CAAERN CN(C)C(=O)NCCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643779842 372914253 /nfs/dbraw/zinc/91/42/53/372914253.db2.gz SXRPKJRITJQGAO-SECBINFHSA-N 0 0 258.322 -1.390 10 0 CAAERN CN(C)C(=O)NCCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643779843 372914463 /nfs/dbraw/zinc/91/44/63/372914463.db2.gz SXRPKJRITJQGAO-VIFPVBQESA-N 0 0 258.322 -1.390 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C[C@@H]1C ZINC000408295702 372933712 /nfs/dbraw/zinc/93/37/12/372933712.db2.gz WELACVOFAIZMFN-BJDJZHNGSA-N 0 0 299.371 -1.067 10 0 CAAERN CCNC(=O)NC(=O)CN1C[C@@H]2[C@H](C1)OCCN2C ZINC000408295739 372934239 /nfs/dbraw/zinc/93/42/39/372934239.db2.gz WJXPMHQEMXEXTF-ZJUUUORDSA-N 0 0 270.333 -1.153 10 0 CAAERN CNS(=O)(=O)CCNC(=O)[C@H]1CCCCC(=O)N1 ZINC000408448021 372940857 /nfs/dbraw/zinc/94/08/57/372940857.db2.gz MPZHKMXCHDQHJC-MRVPVSSYSA-N 0 0 277.346 -1.289 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000253496057 372953795 /nfs/dbraw/zinc/95/37/95/372953795.db2.gz ZYCQJYPTFJTULD-NYMZXIIRSA-N 0 0 267.307 -3.615 10 0 CAAERN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000137349548 372959989 /nfs/dbraw/zinc/95/99/89/372959989.db2.gz AGGWFDNPHKLBBV-YUMQZZPRSA-N 0 0 274.321 -1.012 10 0 CAAERN Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1 ZINC000033493571 372960092 /nfs/dbraw/zinc/96/00/92/372960092.db2.gz FIVVYZARFUKBGF-SHUUEZRQSA-N 0 0 260.275 -1.799 10 0 CAAERN OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000005239480 372965112 /nfs/dbraw/zinc/96/51/12/372965112.db2.gz BJRNKVDFDLYUGJ-RNWYCLNJSA-N 0 0 272.253 -1.429 10 0 CAAERN COC(=O)[C@@H](CCCCn1nnnc1N)n1nnnc1N ZINC000206987896 372957406 /nfs/dbraw/zinc/95/74/06/372957406.db2.gz ZLIVBOXBSWKMJO-ZCFIWIBFSA-N 0 0 296.295 -1.591 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000020220259 372957642 /nfs/dbraw/zinc/95/76/42/372957642.db2.gz ZYCQJYPTFJTULD-ULQPCXBYSA-N 0 0 267.307 -3.615 10 0 CAAERN CC(=O)N[C@@H](C(=O)N1CCC[C@@](O)(C(N)=O)C1)C(C)C ZINC000312521781 372958705 /nfs/dbraw/zinc/95/87/05/372958705.db2.gz UGNIYQZWROJDFT-MFKMUULPSA-N 0 0 285.344 -1.014 10 0 CAAERN CO[C@]12NC(=O)N(C)[C@@]1(OC)C(=O)NC(=O)N2C ZINC000169430575 372959010 /nfs/dbraw/zinc/95/90/10/372959010.db2.gz WSCQBSHEYGLGJX-BDAKNGLRSA-N 0 0 258.234 -1.534 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000272727326 372992462 /nfs/dbraw/zinc/99/24/62/372992462.db2.gz AJOWWLWQPAGXCP-JGVFFNPUSA-N 0 0 255.274 -1.904 10 0 CAAERN CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H]([NH3+])[C@@H]([C@H](O)[C@H](O)CO)O1 ZINC000016123789 372997229 /nfs/dbraw/zinc/99/72/29/372997229.db2.gz OMVQZDUAKZZNEF-LNSOWFDVSA-N 0 0 281.261 -3.395 10 0 CAAERN CNC(=O)NC1CN(C(=O)N[C@H]2CC[S@@](=O)C2)C1 ZINC000332715690 373007172 /nfs/dbraw/zinc/00/71/72/373007172.db2.gz HEFHEXAJUFGFPF-ULCDLSAGSA-N 0 0 274.346 -1.170 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)NC[C@H]2CN(C)CCO2)C1 ZINC000332768708 373007632 /nfs/dbraw/zinc/00/76/32/373007632.db2.gz DKARMEJUIFAFQF-JSGCOSHPSA-N 0 0 299.371 -1.193 10 0 CAAERN CN(C(=O)NC[C@H]1CN(C)CCO1)[C@@H]1CCNC1=O ZINC000332757395 373008686 /nfs/dbraw/zinc/00/86/86/373008686.db2.gz UGIWSPZBGVGWHM-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@@H]1CCCN1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000364217389 372982001 /nfs/dbraw/zinc/98/20/01/372982001.db2.gz NLHNMEUWXFBVTJ-BDAKNGLRSA-N 0 0 277.346 -1.098 10 0 CAAERN O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@]12CO ZINC000136320982 372983886 /nfs/dbraw/zinc/98/38/86/372983886.db2.gz NEMPTXKNOLQIGG-PJGXCUNHSA-N 0 0 256.214 -2.599 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 ZINC000034353094 372986359 /nfs/dbraw/zinc/98/63/59/372986359.db2.gz RBYIXGAYDLAKCC-GXTPVXIHSA-N 0 0 282.256 -2.013 10 0 CAAERN N[C@@H]1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C[C@H]1F ZINC000141294021 372987599 /nfs/dbraw/zinc/98/75/99/372987599.db2.gz VHAYHBFUQPHTFB-YAQXLYFDSA-N 0 0 265.241 -2.927 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)NC[C@@H]1CN(C)CCO1 ZINC000365264307 372988588 /nfs/dbraw/zinc/98/85/88/372988588.db2.gz JJYBDKYBKOUMGT-NXEZZACHSA-N 0 0 293.389 -1.287 10 0 CAAERN OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@@H]3O)C[C@@H]1O ZINC000014649463 373025078 /nfs/dbraw/zinc/02/50/78/373025078.db2.gz FPVKHBSQESCIEP-JBDRJPRFSA-N 0 0 268.273 -1.180 10 0 CAAERN Cc1cn([C@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O ZINC000038285541 373028754 /nfs/dbraw/zinc/02/87/54/373028754.db2.gz TYYUAZVXLRMUMN-UAPOJFLHSA-N 0 0 270.241 -2.135 10 0 CAAERN Cc1cn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000034065204 373029504 /nfs/dbraw/zinc/02/95/04/373029504.db2.gz CKHFVQVATAWGSH-JXOAFFINSA-N 0 0 274.298 -1.827 10 0 CAAERN C[C@@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000059124789 373032614 /nfs/dbraw/zinc/03/26/14/373032614.db2.gz ZCVVFQXGFCOSOM-VCGXYPBASA-N 0 0 271.273 -1.481 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000189279495 373037435 /nfs/dbraw/zinc/03/74/35/373037435.db2.gz GKGFHAQKXIEJTI-MNOVXSKESA-N 0 0 296.371 -1.079 10 0 CAAERN O=C(NC[C@@H]1CN2CCN1CC2)[C@@H]1CNC(=O)C1 ZINC000178610074 373017277 /nfs/dbraw/zinc/01/72/77/373017277.db2.gz ASSOBRVDNBWGTL-VHSXEESVSA-N 0 0 252.318 -1.762 10 0 CAAERN C[C@H]1C[C@H](O)CN(C(=O)CNS(=O)(=O)N(C)C)C1 ZINC000401461209 373017570 /nfs/dbraw/zinc/01/75/70/373017570.db2.gz GYAHNZJKNDLANS-IUCAKERBSA-N 0 0 279.362 -1.388 10 0 CAAERN COCCCNC(=O)CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110433324 373018453 /nfs/dbraw/zinc/01/84/53/373018453.db2.gz BPZYLPKIUUMDRK-SECBINFHSA-N 0 0 271.317 -1.266 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110367504 373018589 /nfs/dbraw/zinc/01/85/89/373018589.db2.gz XCYROKBRMRSUED-VIFPVBQESA-N 0 0 268.317 -1.987 10 0 CAAERN COCC(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110360531 373018764 /nfs/dbraw/zinc/01/87/64/373018764.db2.gz BUHQHADOQIYXDJ-VIFPVBQESA-N 0 0 269.301 -1.560 10 0 CAAERN CN(C)C(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110359841 373018910 /nfs/dbraw/zinc/01/89/10/373018910.db2.gz YWBDASRNAOTJJL-VIFPVBQESA-N 0 0 268.317 -1.052 10 0 CAAERN COCCN(CC(=O)N(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110353077 373019222 /nfs/dbraw/zinc/01/92/22/373019222.db2.gz ZTTVLXHLWOLWRN-VIFPVBQESA-N 0 0 271.317 -1.314 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110367498 373019309 /nfs/dbraw/zinc/01/93/09/373019309.db2.gz XCYROKBRMRSUED-SECBINFHSA-N 0 0 268.317 -1.987 10 0 CAAERN CCNC(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000113710969 373020153 /nfs/dbraw/zinc/02/01/53/373020153.db2.gz NRHJYAZEYXSNTD-VIFPVBQESA-N 0 0 268.317 -1.004 10 0 CAAERN O=C1NCCC[C@H]1NS(=O)(=O)N1CCOCC1 ZINC000051156770 373023696 /nfs/dbraw/zinc/02/36/96/373023696.db2.gz BDUGMBBAAILXEM-MRVPVSSYSA-N 0 0 263.319 -1.568 10 0 CAAERN COCCN1C[C@@H](C(=O)N[C@@H]2CCNC2=O)CC1=O ZINC000616968220 373052185 /nfs/dbraw/zinc/05/21/85/373052185.db2.gz TWGQVGMHOKKRQU-DTWKUNHWSA-N 0 0 269.301 -1.514 10 0 CAAERN CCO[C@]1(C(=O)N[C@H](CO)C(=O)OC)CCOC1 ZINC000401624630 373042053 /nfs/dbraw/zinc/04/20/53/373042053.db2.gz ZEESUIZPWTWIKL-LDYMZIIASA-N 0 0 261.274 -1.168 10 0 CAAERN CCO[C@@]1(C(=O)N[C@H](CO)C(=O)OC)CCOC1 ZINC000401624628 373042246 /nfs/dbraw/zinc/04/22/46/373042246.db2.gz ZEESUIZPWTWIKL-KCJUWKMLSA-N 0 0 261.274 -1.168 10 0 CAAERN C(COCCc1nn[nH]n1)OCCc1nn[nH]n1 ZINC000196255479 373087589 /nfs/dbraw/zinc/08/75/89/373087589.db2.gz LQPDHTNPUNDHLV-UHFFFAOYSA-N 0 0 254.254 -1.469 10 0 CAAERN C[C@H]1C[C@H](O)CN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000401791544 373091333 /nfs/dbraw/zinc/09/13/33/373091333.db2.gz GJOPATPIKJRNNK-FXQIFTODSA-N 0 0 255.274 -1.186 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2COCCN2)CCO1 ZINC000593912721 373096488 /nfs/dbraw/zinc/09/64/88/373096488.db2.gz SDPNLHMHGWEWDL-IUCAKERBSA-N 0 0 258.274 -1.625 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@@H]1CCNC1=O ZINC000594793137 373105400 /nfs/dbraw/zinc/10/54/00/373105400.db2.gz WGJJQIQNTAMEES-SSDOTTSWSA-N 0 0 279.318 -1.796 10 0 CAAERN Cn1c(=O)cc(NC[C@@H](O)[C@H](O)[C@H](O)CO)n(C)c1=O ZINC000048546567 373140733 /nfs/dbraw/zinc/14/07/33/373140733.db2.gz JBEYHBXYBRGFEG-XSSZXYGBSA-N 0 0 289.288 -3.429 10 0 CAAERN Cn1c(=O)cc(NC[C@H](O)[C@H](O)[C@H](O)CO)n(C)c1=O ZINC000048546570 373140942 /nfs/dbraw/zinc/14/09/42/373140942.db2.gz JBEYHBXYBRGFEG-PJKMHFRUSA-N 0 0 289.288 -3.429 10 0 CAAERN CO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000207369227 373148642 /nfs/dbraw/zinc/14/86/42/373148642.db2.gz QPHKEQWVYZKGOL-ZBGLXGBJSA-N 0 0 264.274 -1.360 10 0 CAAERN CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NC[C@@H](O)CO ZINC000215753175 373211202 /nfs/dbraw/zinc/21/12/02/373211202.db2.gz PIDMJNXMRGNANN-PSASIEDQSA-N 0 0 292.332 -2.659 10 0 CAAERN NC1=NC(=O)[C@H]2N=CN(COC(CO)CO)[C@@H]2N1 ZINC000042922306 373226114 /nfs/dbraw/zinc/22/61/14/373226114.db2.gz HINYIHDAQDSPCC-BQBZGAKWSA-N 0 0 257.250 -3.203 10 0 CAAERN COC(=N)CS[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000616590860 373216117 /nfs/dbraw/zinc/21/61/17/373216117.db2.gz QMZQMASPATYOGL-GPMKSPRZSA-N 0 0 267.303 -1.857 10 0 CAAERN COC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034657664 373216943 /nfs/dbraw/zinc/21/69/43/373216943.db2.gz DZPMROQASGCZKC-HDYLDQSBSA-N 0 0 293.272 -3.144 10 0 CAAERN COC(=N)CS[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000616590866 373217362 /nfs/dbraw/zinc/21/73/62/373217362.db2.gz QMZQMASPATYOGL-MULGLODXSA-N 0 0 267.303 -1.857 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000005956145 373218373 /nfs/dbraw/zinc/21/83/73/373218373.db2.gz LNVBVDVUTCPLIZ-FDDDBJFASA-N 0 0 272.257 -2.290 10 0 CAAERN Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000001762969 373219461 /nfs/dbraw/zinc/21/94/61/373219461.db2.gz UVBYMVOUBXYSFV-NGJRWZKOSA-N 0 0 258.230 -2.772 10 0 CAAERN C[C@H]1[C@@](C)(N)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O ZINC000020569259 373221756 /nfs/dbraw/zinc/22/17/56/373221756.db2.gz QLUCCJIGPHMXHF-URUOUCFMSA-N 0 0 254.246 -1.282 10 0 CAAERN C[C@H]1[C@](C)(N)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O ZINC000020569263 373222703 /nfs/dbraw/zinc/22/27/03/373222703.db2.gz QLUCCJIGPHMXHF-MPWNKIQUSA-N 0 0 254.246 -1.282 10 0 CAAERN CO[C@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000199265330 373175464 /nfs/dbraw/zinc/17/54/64/373175464.db2.gz PQCAVUJMPSIKQS-ZEBDFXRSSA-N 0 0 252.288 -1.280 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1O ZINC000599493986 373178827 /nfs/dbraw/zinc/17/88/27/373178827.db2.gz WHEDERCZRVAMPJ-IUCAKERBSA-N 0 0 296.345 -1.535 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](O)O[C@H]2COC(C)(C)O[C@H]2[C@H]1O ZINC000616582649 373189542 /nfs/dbraw/zinc/18/95/42/373189542.db2.gz KHSNVBRWHNOPEI-WLRJLXCNSA-N 0 0 261.274 -1.279 10 0 CAAERN CC(=O)OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000616585073 373192493 /nfs/dbraw/zinc/19/24/93/373192493.db2.gz FQZGQCJTQWZSMO-OPRDCNLKSA-N 0 0 299.283 -1.228 10 0 CAAERN OCc1ccccc1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000504603805 373193938 /nfs/dbraw/zinc/19/39/38/373193938.db2.gz WELIVWOMQPPCRF-PZWNZHSQSA-N 0 0 272.253 -1.685 10 0 CAAERN Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000034396145 373227054 /nfs/dbraw/zinc/22/70/54/373227054.db2.gz DXEJZRDJXRVUPN-XUTVFYLZSA-N 0 0 258.230 -2.772 10 0 CAAERN Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1CO ZINC000223483142 373235966 /nfs/dbraw/zinc/23/59/66/373235966.db2.gz SHOGVEIJZIIPFU-SQEXRHODSA-N 0 0 281.272 -1.938 10 0 CAAERN COC[C@H](NC(=O)Cn1cnnn1)c1ccnn1C ZINC000223706042 373238491 /nfs/dbraw/zinc/23/84/91/373238491.db2.gz XJZVOHRRDGPUFJ-QMMMGPOBSA-N 0 0 265.277 -1.090 10 0 CAAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1nc(N)[nH]c2=O ZINC000028460462 373241236 /nfs/dbraw/zinc/24/12/36/373241236.db2.gz MDVRYDOLQHKVSZ-NBYAQTDISA-N 0 0 296.283 -1.692 10 0 CAAERN O=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000012406283 373251472 /nfs/dbraw/zinc/25/14/72/373251472.db2.gz OLZAGZCCJJBKNZ-FPYNETTCSA-N 0 0 284.264 -1.322 10 0 CAAERN O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000012406285 373251780 /nfs/dbraw/zinc/25/17/80/373251780.db2.gz OLZAGZCCJJBKNZ-NAWOPXAZSA-N 0 0 284.264 -1.322 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000112668955 373268749 /nfs/dbraw/zinc/26/87/49/373268749.db2.gz JXROXUORXUEDNL-YUMQZZPRSA-N 0 0 256.258 -1.477 10 0 CAAERN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(N)n1 ZINC000005975235 373329057 /nfs/dbraw/zinc/32/90/57/373329057.db2.gz NOLHIMIFXOBLFF-HSUXUTPPSA-N 0 0 266.261 -1.369 10 0 in-vitro CAAERN COCCNC(=O)[C@@H](C)N[C@H]1CCS(=O)(=O)C1 ZINC000034937534 373329128 /nfs/dbraw/zinc/32/91/28/373329128.db2.gz RGVUXHGRFFZIAY-BDAKNGLRSA-N 0 0 264.347 -1.086 10 0 CAAERN NC(=O)c1cccc([C@@H]2CNCCN2S(N)(=O)=O)c1 ZINC000616602870 373300008 /nfs/dbraw/zinc/30/00/08/373300008.db2.gz VZAPGOLSRZUILP-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@H]12 ZINC000247798744 373301776 /nfs/dbraw/zinc/30/17/76/373301776.db2.gz DRCJGCOYHLTVNR-RDRUWLKNSA-N 0 0 272.260 -1.174 10 0 CAAERN NS(=O)(=O)[C@@H]1CCCCCN1S(N)(=O)=O ZINC000616624642 373310601 /nfs/dbraw/zinc/31/06/01/373310601.db2.gz USYAAAZGVXXRAK-ZCFIWIBFSA-N 0 0 257.337 -1.320 10 0 CAAERN CCNC(=S)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000261338471 373311075 /nfs/dbraw/zinc/31/10/75/373311075.db2.gz IAFUNYKQQFJACR-JGVFFNPUSA-N 0 0 263.388 -1.048 10 0 CAAERN Nc1cccc([C@@H]2CN(S(N)(=O)=O)CCN2)n1 ZINC000616635800 373311550 /nfs/dbraw/zinc/31/15/50/373311550.db2.gz SEJWCGSODHVZNY-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN NC(=O)c1ccccc1[C@H]1CNCCN1S(N)(=O)=O ZINC000616637760 373311584 /nfs/dbraw/zinc/31/15/84/373311584.db2.gz BVDAOIMKOOSWGN-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN CCOC(=O)[C@H]1CCOCCN1S(N)(=O)=O ZINC000616661562 373313186 /nfs/dbraw/zinc/31/31/86/373313186.db2.gz UZSGPPXZXXCSRN-SSDOTTSWSA-N 0 0 252.292 -1.156 10 0 CAAERN NC(=O)c1ccccc1[C@H]1CN(S(N)(=O)=O)CCN1 ZINC000616650783 373313437 /nfs/dbraw/zinc/31/34/37/373313437.db2.gz ADDZZQDNJATSIB-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN NS(=O)(=O)[C@H]1COCCCN1S(N)(=O)=O ZINC000616647682 373313814 /nfs/dbraw/zinc/31/38/14/373313814.db2.gz IHFZPNCEYLDREG-YFKPBYRVSA-N 0 0 259.309 -2.473 10 0 CAAERN CNS(=O)(=O)n1nc(N)nc1Br ZINC000306840515 373313891 /nfs/dbraw/zinc/31/38/91/373313891.db2.gz BIYARSGQPRQNJL-UHFFFAOYSA-N 0 0 256.085 -1.065 10 0 CAAERN O=S1(=O)CC[C@H](N[C@@H]2CS(=O)(=O)C[C@@H]2O)C1 ZINC000034738883 373313946 /nfs/dbraw/zinc/31/39/46/373313946.db2.gz GRTBOTLWGXONSB-RNJXMRFFSA-N 0 0 269.344 -2.079 10 0 CAAERN Nc1cccc([C@H]2CN(S(N)(=O)=O)CCN2)n1 ZINC000616655037 373314038 /nfs/dbraw/zinc/31/40/38/373314038.db2.gz SEJWCGSODHVZNY-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN CC(C)(C)OC(=O)NC[C@H]1CN(S(N)(=O)=O)CCN1 ZINC000616651016 373314116 /nfs/dbraw/zinc/31/41/16/373314116.db2.gz FXPQKRPTCMWNDR-QMMMGPOBSA-N 0 0 294.377 -1.012 10 0 CAAERN NS(=O)(=O)[C@H]1CCOCCN1S(N)(=O)=O ZINC000616661842 373314307 /nfs/dbraw/zinc/31/43/07/373314307.db2.gz ZVBINGXIECXBCR-YFKPBYRVSA-N 0 0 259.309 -2.473 10 0 CAAERN NS(=O)(=O)[C@@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616651620 373314324 /nfs/dbraw/zinc/31/43/24/373314324.db2.gz WCQALYNQBGKOEL-RXMQYKEDSA-N 0 0 259.309 -2.473 10 0 CAAERN CS(=O)(=O)N1CCCOC[C@H]1S(N)(=O)=O ZINC000616647176 373314347 /nfs/dbraw/zinc/31/43/47/373314347.db2.gz BDOOXEUCCPUOTH-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN CS(=O)(=O)N1CCCO[C@H](S(N)(=O)=O)C1 ZINC000616650232 373314625 /nfs/dbraw/zinc/31/46/25/373314625.db2.gz BAPFYXYGERWGOF-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN CCOC(=O)[C@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616658767 373314666 /nfs/dbraw/zinc/31/46/66/373314666.db2.gz LVSNBPZKNMZOHS-SSDOTTSWSA-N 0 0 252.292 -1.156 10 0 CAAERN CS(=O)(=O)[C@@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616650257 373314693 /nfs/dbraw/zinc/31/46/93/373314693.db2.gz CPCLMQWISMWGHT-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN NC(=O)[C@@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616680155 373315929 /nfs/dbraw/zinc/31/59/29/373315929.db2.gz KSAQWXUQQDUFIP-ZETCQYMHSA-N 0 0 256.287 -1.024 10 0 CAAERN NS(=O)(=O)[C@@H]1Cc2ccccc2N(S(N)(=O)=O)C1 ZINC000616667585 373316143 /nfs/dbraw/zinc/31/61/43/373316143.db2.gz AOTBJHVRXHYCRW-MRVPVSSYSA-N 0 0 291.354 -1.090 10 0 CAAERN NS(=O)(=O)[C@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616665129 373316190 /nfs/dbraw/zinc/31/61/90/373316190.db2.gz NMLXFDXBKRVECN-YFKPBYRVSA-N 0 0 259.309 -2.473 10 0 CAAERN CS(=O)(=O)N1CCOC[C@@H](S(N)(=O)=O)C1 ZINC000616664462 373316840 /nfs/dbraw/zinc/31/68/40/373316840.db2.gz UDUWXNDQBBBTTK-LURJTMIESA-N 0 0 258.321 -2.065 10 0 CAAERN NS(=O)(=O)[C@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616684261 373316889 /nfs/dbraw/zinc/31/68/89/373316889.db2.gz JOKIYLQESSNCKO-QMMMGPOBSA-N 0 0 292.342 -1.263 10 0 CAAERN COCCNC(=O)[C@H](C)N[C@@H]1CCS(=O)(=O)C1 ZINC000034937531 373328225 /nfs/dbraw/zinc/32/82/25/373328225.db2.gz RGVUXHGRFFZIAY-DTWKUNHWSA-N 0 0 264.347 -1.086 10 0 CAAERN COCCNC(=O)[C@@H](C)N[C@@H]1CCS(=O)(=O)C1 ZINC000034937532 373328678 /nfs/dbraw/zinc/32/86/78/373328678.db2.gz RGVUXHGRFFZIAY-RKDXNWHRSA-N 0 0 264.347 -1.086 10 0 CAAERN CC(=O)N[C@H]1[C@H]([NH3+])C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO ZINC000012503458 373355044 /nfs/dbraw/zinc/35/50/44/373355044.db2.gz NKENBBIXEGPQLS-JDHIKQJOSA-N 0 0 290.272 -3.100 10 0 CAAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)N1CCNCC1=O ZINC000637987101 373364774 /nfs/dbraw/zinc/36/47/74/373364774.db2.gz ODOAHDMNIMLSRH-NXEZZACHSA-N 0 0 271.317 -1.974 10 0 CAAERN C[C@@H](C(=O)N1CCO[C@H](CO)C1)N1CCNCC1=O ZINC000637987104 373364882 /nfs/dbraw/zinc/36/48/82/373364882.db2.gz ODOAHDMNIMLSRH-UWVGGRQHSA-N 0 0 271.317 -1.974 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)N1CCNCC1=O ZINC000637987107 373365498 /nfs/dbraw/zinc/36/54/98/373365498.db2.gz ODOAHDMNIMLSRH-ZJUUUORDSA-N 0 0 271.317 -1.974 10 0 CAAERN C[C@@H](C(=O)N[C@@H]1CCNC1=O)N1CCNCC1=O ZINC000638404036 373419923 /nfs/dbraw/zinc/41/99/23/373419923.db2.gz XOPDGUKPPQWMIJ-JGVFFNPUSA-N 0 0 254.290 -2.189 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CSCC2=O)[C@@H]1C(N)=O ZINC000285228992 373392608 /nfs/dbraw/zinc/39/26/08/373392608.db2.gz FWZYGQLPFVITJD-XCBNKYQSSA-N 0 0 287.341 -1.380 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CCCC2=O)[C@@H]1C(N)=O ZINC000285306210 373396026 /nfs/dbraw/zinc/39/60/26/373396026.db2.gz JUQPOUYNQNPTCM-KCJUWKMLSA-N 0 0 269.301 -1.290 10 0 CAAERN Cn1cnn(CC(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)c1=O ZINC000328861921 373488602 /nfs/dbraw/zinc/48/86/02/373488602.db2.gz AUOAKLRWXYFIHZ-WDEREUQCSA-N 0 0 295.343 -1.487 10 0 CAAERN O=c1nc(-n2cncn2)ccn1[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000575332201 373591770 /nfs/dbraw/zinc/59/17/70/373591770.db2.gz YMWLMFYATBPASE-NQMVMOMDSA-N 0 0 279.256 -1.535 10 0 CAAERN N[C@@H]1NC(=O)[C@@H]2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2N1 ZINC000575189906 373560423 /nfs/dbraw/zinc/56/04/23/373560423.db2.gz ICXJLQZFQPMXIL-JZTNIVSSSA-N 0 0 289.292 -5.056 10 0 CAAERN O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000575231249 373560792 /nfs/dbraw/zinc/56/07/92/373560792.db2.gz BHZMHPRIYUPDCT-PSPSRFIOSA-N 0 0 263.246 -3.309 10 0 CAAERN C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000575232476 373561204 /nfs/dbraw/zinc/56/12/04/373561204.db2.gz UEKCFAIUNCFLEA-OLZYGLLZSA-N 0 0 251.235 -3.149 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)nc1N ZINC000328578085 373565331 /nfs/dbraw/zinc/56/53/31/373565331.db2.gz YNICOGPIWXQHOX-ZOQUXTDFSA-N 0 0 257.246 -1.666 10 0 CAAERN OCCNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000097974956 373565609 /nfs/dbraw/zinc/56/56/09/373565609.db2.gz KIAMDXBTZWMIAM-CIUDSAMLSA-N 0 0 295.299 -1.129 10 0 CAAERN CCOC(=O)C[C@@H](O)CN1CCOC[C@@H]1C(N)=O ZINC000129799626 373622767 /nfs/dbraw/zinc/62/27/67/373622767.db2.gz CTHATNWVSBHKGB-RKDXNWHRSA-N 0 0 260.290 -1.513 10 0 CAAERN CO[C@@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O ZINC000040434010 373625972 /nfs/dbraw/zinc/62/59/72/373625972.db2.gz YHRRPHCORALGKQ-CHIQAWFVSA-N 0 0 272.257 -1.889 10 0 CAAERN COc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000001641954 373628185 /nfs/dbraw/zinc/62/81/85/373628185.db2.gz SIXFVXJMCGPTRB-KIJLLGNVSA-N 0 0 286.280 -1.126 10 0 CAAERN NC(=O)C[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468878 373630962 /nfs/dbraw/zinc/63/09/62/373630962.db2.gz XWNJCNALTNAKBP-NTSWFWBYSA-N 0 0 250.276 -1.908 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1CCCN(C)C(=O)C1 ZINC000191147240 373636144 /nfs/dbraw/zinc/63/61/44/373636144.db2.gz QADZLJUUVXDMHP-QMMMGPOBSA-N 0 0 256.306 -1.005 10 0 CAAERN CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000005998324 373638275 /nfs/dbraw/zinc/63/82/75/373638275.db2.gz RFCQJGFZUQFYRF-BUJSFMDZSA-N 0 0 257.246 -1.909 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000584657533 373658226 /nfs/dbraw/zinc/65/82/26/373658226.db2.gz YMWIDFWIGPLHHV-DMHSOCPYSA-N 0 0 267.245 -2.593 10 0 CAAERN C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000039832233 373658309 /nfs/dbraw/zinc/65/83/09/373658309.db2.gz YJIUYQKQBBQYHZ-ACZMJKKPSA-N 0 0 288.304 -2.327 10 0 CAAERN CCO[C@@]1(C)O[C@H]2[C@H](O1)O[C@H](CO)[C@H](O)[C@@H]2O ZINC000584614619 373658355 /nfs/dbraw/zinc/65/83/55/373658355.db2.gz YLYHVAFCXKLCAL-NESWFBESSA-N 0 0 250.247 -1.449 10 0 CAAERN COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000368730397 373644906 /nfs/dbraw/zinc/64/49/06/373644906.db2.gz WNSZBVAXJDMMHC-NRPADANISA-N 0 0 270.285 -1.353 10 0 CAAERN COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000368730396 373644927 /nfs/dbraw/zinc/64/49/27/373644927.db2.gz WNSZBVAXJDMMHC-MRTMQBJTSA-N 0 0 270.285 -1.353 10 0 CAAERN C[C@@H](O[C@@H]1[C@H]([NH3+])[C@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-] ZINC000035645498 373645720 /nfs/dbraw/zinc/64/57/20/373645720.db2.gz MSFSPUZXLOGKHJ-UIHWCJITSA-N 0 0 251.235 -2.758 10 0 CAAERN N=c1c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2ncn1CCO ZINC000103568972 373648700 /nfs/dbraw/zinc/64/87/00/373648700.db2.gz CFZWOQIYPJCTQP-IWSPIJDZSA-N 0 0 295.299 -1.655 10 0 in-vitro CAAERN CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1OC(C)=O ZINC000006186218 373612180 /nfs/dbraw/zinc/61/21/80/373612180.db2.gz YNJNXDFAPWSUSI-CIQUZCHMSA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)F)[C@@](O)(F)[C@@H]1O ZINC000575448367 373613487 /nfs/dbraw/zinc/61/34/87/373613487.db2.gz DAOIBCYSHNVMAP-ORBTUSEBSA-N 0 0 257.189 -2.485 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000003832328 373656941 /nfs/dbraw/zinc/65/69/41/373656941.db2.gz XUGWUUDOWNZAGW-VDAHYXPESA-N 0 0 263.257 -1.396 10 0 in-vivo CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)[nH]c1=O ZINC000035924173 373714066 /nfs/dbraw/zinc/71/40/66/373714066.db2.gz XFLCLDYCKOUGAR-JVZYCSMKSA-N 0 0 260.221 -1.566 10 0 CAAERN O[C@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000584602308 373659387 /nfs/dbraw/zinc/65/93/87/373659387.db2.gz RWDNROPIZFGEAU-RBBWPXTMSA-N 0 0 270.281 -1.610 10 0 CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1O ZINC000584645345 373660111 /nfs/dbraw/zinc/66/01/11/373660111.db2.gz HMKDBCNOJDOUGN-QKAWAISNSA-N 0 0 263.290 -1.273 10 0 CAAERN C[C@@H]1NC(=O)[C@H](C)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1=O ZINC000584661511 373660224 /nfs/dbraw/zinc/66/02/24/373660224.db2.gz JRFUKRUXJJMGLR-OAHBRNHXSA-N 0 0 258.274 -1.810 10 0 CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C[C@@H]1O ZINC000584645341 373660639 /nfs/dbraw/zinc/66/06/39/373660639.db2.gz HMKDBCNOJDOUGN-KVEIKIFDSA-N 0 0 263.290 -1.273 10 0 CAAERN CN1NC(C2(C)NN(C)C(=O)N(C)N2)NN(C)C1=O ZINC000584659676 373660687 /nfs/dbraw/zinc/66/06/87/373660687.db2.gz PMKWDMFYOOZCIM-UHFFFAOYSA-N 0 0 272.313 -1.959 10 0 CAAERN CC1(C)OC(=O)C(=C(NCCO)NCCO)C(=O)O1 ZINC000584661504 373660832 /nfs/dbraw/zinc/66/08/32/373660832.db2.gz WMQJYXFFDCVDRY-UHFFFAOYSA-N 0 0 274.273 -1.802 10 0 CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]1O ZINC000584645346 373661532 /nfs/dbraw/zinc/66/15/32/373661532.db2.gz HMKDBCNOJDOUGN-VCQFTWBDSA-N 0 0 263.290 -1.273 10 0 CAAERN Nc1ncnc2c1ncn2C1[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000584657536 373661582 /nfs/dbraw/zinc/66/15/82/373661582.db2.gz YMWIDFWIGPLHHV-XAMCCFCMSA-N 0 0 267.245 -2.593 10 0 CAAERN NC(=O)C1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000035132752 373664811 /nfs/dbraw/zinc/66/48/11/373664811.db2.gz TUGGDBWBIJLEGO-UHFFFAOYSA-N 0 0 252.274 -1.024 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1 ZINC000026657356 373665003 /nfs/dbraw/zinc/66/50/03/373665003.db2.gz RBYIXGAYDLAKCC-DIXYWQQQSA-N 0 0 282.256 -1.600 10 0 in-vitro CAAERN CCNC(=O)NC(=O)CN1C[C@H]2OCCN(C)[C@H]2C1 ZINC000120931353 373666452 /nfs/dbraw/zinc/66/64/52/373666452.db2.gz WJXPMHQEMXEXTF-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN N[C@H]1Nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)N1 ZINC000504771419 373666759 /nfs/dbraw/zinc/66/67/59/373666759.db2.gz KDAIDLWLFVIIPN-VFWNUGQXSA-N 0 0 269.261 -2.079 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)C[C@H](CO)O1 ZINC000299959886 373667849 /nfs/dbraw/zinc/66/78/49/373667849.db2.gz IUUADTLVRQDSGV-GRYCIOLGSA-N 0 0 299.371 -1.208 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)C[C@H](CO)O1 ZINC000299959887 373669453 /nfs/dbraw/zinc/66/94/53/373669453.db2.gz IUUADTLVRQDSGV-IJLUTSLNSA-N 0 0 299.371 -1.208 10 0 CAAERN CC(C)N(CC(N)=O)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000078586180 373680062 /nfs/dbraw/zinc/68/00/62/373680062.db2.gz UISGDWWKCZAGGG-SNVBAGLBSA-N 0 0 284.360 -1.094 10 0 CAAERN CO[C@@H](C)CS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000369106189 373687543 /nfs/dbraw/zinc/68/75/43/373687543.db2.gz FRZWIMHWGAZMPA-JGVFFNPUSA-N 0 0 266.319 -1.463 10 0 CAAERN [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000028631256 373689266 /nfs/dbraw/zinc/68/92/66/373689266.db2.gz BBBXWRGITSUJPB-HTQZYQBOSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O ZINC000231368550 373707867 /nfs/dbraw/zinc/70/78/67/373707867.db2.gz GXECGOKMGKRRKP-VPCXQMTMSA-N 0 0 262.237 -1.265 10 0 CAAERN O=C(CO)N1CCN([C@H]2CCN(C3CC3)C2=O)CC1 ZINC000152641634 373726455 /nfs/dbraw/zinc/72/64/55/373726455.db2.gz XACAIRLTRNRVHF-NSHDSACASA-N 0 0 267.329 -1.114 10 0 CAAERN Cn1cnc(=N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c21 ZINC000169451866 373730936 /nfs/dbraw/zinc/73/09/36/373730936.db2.gz RIFDKYBNWNPCQK-ICQCTTRCSA-N 0 0 281.272 -2.139 10 0 CAAERN COC(=O)C[C@H]1C(C(=O)OC)=[N+]([O-])O[C@@H]1C(=O)OC ZINC000138582752 373759274 /nfs/dbraw/zinc/75/92/74/373759274.db2.gz AOWFCLPWPMCLQZ-XNCJUZBTSA-N 0 0 276.221 -1.332 10 0 CAAERN COC(=O)C[C@H]1C(C(=O)OC)=[N+]([O-])O[C@H]1C(=O)OC ZINC000138582503 373759390 /nfs/dbraw/zinc/75/93/90/373759390.db2.gz AOWFCLPWPMCLQZ-YLWLKBPMSA-N 0 0 276.221 -1.332 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@@H]2CCOC[C@@H]2O)CC1=O ZINC000629225280 373760503 /nfs/dbraw/zinc/76/05/03/373760503.db2.gz QDEXERHLTJUWKK-MXWKQRLJSA-N 0 0 286.328 -1.253 10 0 CAAERN Cn1nc2n(c1=O)CCN(C(=O)CCn1cnnn1)CC2 ZINC000169783119 373769334 /nfs/dbraw/zinc/76/93/34/373769334.db2.gz HNPKHCFDMUDXDU-UHFFFAOYSA-N 0 0 292.303 -1.957 10 0 CAAERN COCC(COC)S(=O)(=O)N[C@H]1CCOC[C@H]1O ZINC000641633108 373810367 /nfs/dbraw/zinc/81/03/67/373810367.db2.gz CFMNGWWBRVITIH-VHSXEESVSA-N 0 0 283.346 -1.283 10 0 CAAERN NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1 ZINC000013548506 373814068 /nfs/dbraw/zinc/81/40/68/373814068.db2.gz MAKBMGXNXXXBFE-TURQNECASA-N 0 0 256.258 -1.986 10 0 endogenous,in-man CAAERN O=S1(=O)CC[C@H](N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)C1 ZINC000250807606 373816131 /nfs/dbraw/zinc/81/61/31/373816131.db2.gz CSTVYGDHUAURMO-HDBWYCHPSA-N 0 0 297.329 -3.437 10 0 CAAERN O=S1(=O)CC[C@H](N[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O)C1 ZINC000250807619 373816802 /nfs/dbraw/zinc/81/68/02/373816802.db2.gz CSTVYGDHUAURMO-WBBBMGQGSA-N 0 0 297.329 -3.437 10 0 CAAERN Nc1[nH]c(=O)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000014559913 373818159 /nfs/dbraw/zinc/81/81/59/373818159.db2.gz SWFIFWZFCNRPBN-HSUXUTPPSA-N 0 0 267.245 -1.658 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000388836971 373828156 /nfs/dbraw/zinc/82/81/56/373828156.db2.gz XRVGVNBRXLPOAF-FXQIFTODSA-N 0 0 271.273 -1.807 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F ZINC000017174484 373828462 /nfs/dbraw/zinc/82/84/62/373828462.db2.gz STRZQWQNZQMHQR-MNCSTQPFSA-N 0 0 261.209 -2.424 10 0 CAAERN COC(=N)CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000143742175 373798611 /nfs/dbraw/zinc/79/86/11/373798611.db2.gz QMZQMASPATYOGL-UQOMZCPUSA-N 0 0 267.303 -1.857 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@@H]2[C@H](C1)OCCN2C ZINC000352072908 373873618 /nfs/dbraw/zinc/87/36/18/373873618.db2.gz BNJKIIXEXXVVMM-BDAKNGLRSA-N 0 0 256.306 -1.543 10 0 CAAERN C[C@@H](O[C@@H]1[C@H]([NH3+])[C@@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-] ZINC000071756483 296208367 /nfs/dbraw/zinc/20/83/67/296208367.db2.gz MSFSPUZXLOGKHJ-AURGMRLQSA-N 0 0 251.235 -2.758 10 0 CAAERN [O-][n+]1onc2c1CCC1=[N+]([O-])[C@H](N3CCOCC3)C[C@@]21O ZINC000225396663 374077501 /nfs/dbraw/zinc/07/75/01/374077501.db2.gz LPHICSGGSSETMR-JQWIXIFHSA-N 0 0 297.291 -1.654 10 0 CAAERN CC(C)(CO)[C@H](O)C(=O)[C@H](C[NH3+])S(=O)(=O)[O-] ZINC000020232410 374024602 /nfs/dbraw/zinc/02/46/02/374024602.db2.gz NTAOSDXPMUWHBT-CAHLUQPWSA-N 0 0 255.292 -1.850 10 0 CAAERN Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000146898613 374025147 /nfs/dbraw/zinc/02/51/47/374025147.db2.gz HHBIDXKTBPRKSK-TXICZTDVSA-N 0 0 259.222 -3.586 10 0 CAAERN COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000022062372 374025183 /nfs/dbraw/zinc/02/51/83/374025183.db2.gz NVZVAEZSBCORRD-OFHVYEONSA-N 0 0 296.283 -1.366 10 0 CAAERN COc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000058554701 374025372 /nfs/dbraw/zinc/02/53/72/374025372.db2.gz SIXFVXJMCGPTRB-IEECTRCBSA-N 0 0 286.280 -1.126 10 0 CAAERN CC(C)(CO)[C@H](O)C(=O)[C@@H](C[NH3+])S(=O)(=O)[O-] ZINC000020232396 374025823 /nfs/dbraw/zinc/02/58/23/374025823.db2.gz NTAOSDXPMUWHBT-IYSWYEEDSA-N 0 0 255.292 -1.850 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O ZINC000198074217 374025979 /nfs/dbraw/zinc/02/59/79/374025979.db2.gz PVSYIRALWWHXFG-ZOQUXTDFSA-N 0 0 260.246 -1.979 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000106484242 374027137 /nfs/dbraw/zinc/02/71/37/374027137.db2.gz MYEUFSLWFIOAGY-NGDQXYMTSA-N 0 0 284.264 -1.470 10 0 CAAERN C[C@@H](CC[NH2+]CO)C(CO)(CO)S(=O)(=O)[O-] ZINC000136685144 374027530 /nfs/dbraw/zinc/02/75/30/374027530.db2.gz JAGIYOTYOBJNMP-ZETCQYMHSA-N 0 0 257.308 -1.837 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000039798437 374027693 /nfs/dbraw/zinc/02/76/93/374027693.db2.gz YAXNATKKPOWVCP-ZLUOBGJFSA-N 0 0 274.277 -2.717 10 0 CAAERN Nn1cc(I)c(=O)[nH]c1=O ZINC000034084435 374028360 /nfs/dbraw/zinc/02/83/60/374028360.db2.gz MFGDOGHDPSDWGI-UHFFFAOYSA-N 0 0 252.999 -1.145 10 0 CAAERN Cn1c2nc3n(c2c(=O)n(C)c1=O)C[C@@H](O)COC3 ZINC000048546590 374028935 /nfs/dbraw/zinc/02/89/35/374028935.db2.gz WXFBOHHCONIQAY-ZCFIWIBFSA-N 0 0 266.257 -1.675 10 0 CAAERN COC(=O)[C@@H]1CCC2=C(N[C@@H]3NNCN3C2=O)C1=O ZINC000048548067 374029351 /nfs/dbraw/zinc/02/93/51/374029351.db2.gz HKDUKPUUIXYQCS-WGDKSQQYSA-N 0 0 266.257 -1.613 10 0 CAAERN CO[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000032107206 374029587 /nfs/dbraw/zinc/02/95/87/374029587.db2.gz NSQWYQDUKZKFCL-YGEZULPYSA-N 0 0 297.307 -1.130 10 0 CAAERN C[C@H]1COCCN1C(=O)NCCNS(C)(=O)=O ZINC000045587544 374029911 /nfs/dbraw/zinc/02/99/11/374029911.db2.gz GQJAKNJTVXLJIN-QMMMGPOBSA-N 0 0 265.335 -1.034 10 0 CAAERN CO[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000032107193 374029940 /nfs/dbraw/zinc/02/99/40/374029940.db2.gz WOWVGBFSAOIFFU-MVCUBJFGSA-N 0 0 276.289 -2.280 10 0 CAAERN CN(C)C(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370970 374042017 /nfs/dbraw/zinc/04/20/17/374042017.db2.gz UPBYQKMHZDZCAI-SNVBAGLBSA-N 0 0 270.333 -1.199 10 0 CAAERN COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013547987 374042638 /nfs/dbraw/zinc/04/26/38/374042638.db2.gz UQQHOWKTDKKTHO-IOSLPCCCSA-N 0 0 282.256 -1.554 10 0 in-vitro CAAERN C=COC[C@H]1O[C@@H](n2cc(C(N)=O)c(=O)[nH]c2=O)C[C@@H]1O ZINC000115390047 374045547 /nfs/dbraw/zinc/04/55/47/374045547.db2.gz HDOMEPSMQWQNKQ-DJLDLDEBSA-N 0 0 297.267 -1.556 10 0 CAAERN C[C@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O ZINC000006032123 374045885 /nfs/dbraw/zinc/04/58/85/374045885.db2.gz MRODUHNLAXSPFV-DHCFDGJBSA-N 0 0 260.246 -2.243 10 0 CAAERN CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000106383977 374047593 /nfs/dbraw/zinc/04/75/93/374047593.db2.gz OMVQZDUAKZZNEF-NJZVZMLASA-N 0 0 281.261 -3.395 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O ZINC000106382448 374047622 /nfs/dbraw/zinc/04/76/22/374047622.db2.gz SWFJAJRDLUUIOA-BDNRQGISSA-N 0 0 274.248 -1.312 10 0 CAAERN COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000106383631 374047875 /nfs/dbraw/zinc/04/78/75/374047875.db2.gz SIXFVXJMCGPTRB-VEGXAWMVSA-N 0 0 286.280 -1.126 10 0 CAAERN CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000106382119 374048044 /nfs/dbraw/zinc/04/80/44/374048044.db2.gz VDOSYEAOEHMJQD-CSYMLDBXSA-N 0 0 277.317 -1.253 10 0 CAAERN CO[C@H]1[C@@H](CO)O[C@@H](n2cc(C)c(N)nc2=O)[C@H]1O ZINC000106383989 374048283 /nfs/dbraw/zinc/04/82/83/374048283.db2.gz NQWWPNJIDJMFGO-CHIQAWFVSA-N 0 0 271.273 -1.600 10 0 CAAERN CCS(=O)(=O)NCCN1C[C@H]2OCCN(C)[C@H]2C1 ZINC000130841113 374049620 /nfs/dbraw/zinc/04/96/20/374049620.db2.gz IJCAQAUAUXLJRS-WDEREUQCSA-N 0 0 277.390 -1.060 10 0 CAAERN CO[C@@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO ZINC000106384020 374049646 /nfs/dbraw/zinc/04/96/46/374049646.db2.gz RZJCFLSPBDUNDH-BUJSFMDZSA-N 0 0 257.246 -1.909 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCN1S(C)(=O)=O ZINC000618678865 374052194 /nfs/dbraw/zinc/05/21/94/374052194.db2.gz PYFSPMIOCJSQKJ-BDAKNGLRSA-N 0 0 289.357 -1.385 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCN1S(C)(=O)=O ZINC000618678866 374052676 /nfs/dbraw/zinc/05/26/76/374052676.db2.gz PYFSPMIOCJSQKJ-RKDXNWHRSA-N 0 0 289.357 -1.385 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000253496377 374055893 /nfs/dbraw/zinc/05/58/93/374055893.db2.gz RMXUFBPORJBBEZ-IPOBJWQNSA-N 0 0 288.256 -2.770 10 0 CAAERN CN(CCCNC(=O)[C@H]1CNC(=O)C1)S(C)(=O)=O ZINC000621212745 374065160 /nfs/dbraw/zinc/06/51/60/374065160.db2.gz AOINFROWQVMYAS-MRVPVSSYSA-N 0 0 277.346 -1.480 10 0 CAAERN CN(CCCNC(=O)[C@@H]1CNC(=O)C1)S(C)(=O)=O ZINC000621212746 374066280 /nfs/dbraw/zinc/06/62/80/374066280.db2.gz AOINFROWQVMYAS-QMMMGPOBSA-N 0 0 277.346 -1.480 10 0 CAAERN O=C([C@@H]1CC(=O)NC(=O)N1)N1CC[C@H](CCO)C1 ZINC000310860070 374072148 /nfs/dbraw/zinc/07/21/48/374072148.db2.gz QFKSDCALEZUYCV-SFYZADRCSA-N 0 0 255.274 -1.185 10 0 CAAERN C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000065742692 374076328 /nfs/dbraw/zinc/07/63/28/374076328.db2.gz UEKCFAIUNCFLEA-LYNCRYNASA-N 0 0 251.235 -3.149 10 0 CAAERN O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O ZINC000065734347 374076400 /nfs/dbraw/zinc/07/64/00/374076400.db2.gz BHZMHPRIYUPDCT-LGCXVIQUSA-N 0 0 263.246 -3.309 10 0 in-vitro CAAERN COC(=O)c1cn(C[C@@H](O)CN2CCOCC2)nn1 ZINC000311771988 374077122 /nfs/dbraw/zinc/07/71/22/374077122.db2.gz HLPXHYWKVNQPAI-VIFPVBQESA-N 0 0 270.289 -1.242 10 0 CAAERN Nc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)n[nH]c21 ZINC000028012554 374115735 /nfs/dbraw/zinc/11/57/35/374115735.db2.gz KBHMEHLJSZMEMI-MGJNJFRVSA-N 0 0 267.245 -1.911 10 0 CAAERN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000028571973 374125164 /nfs/dbraw/zinc/12/51/64/374125164.db2.gz MEXSXDCMCCIVFV-GITKWUPZSA-N 0 0 299.262 -1.319 10 0 CAAERN Nc1nc2c([nH]c(=O)n2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000012502183 374087086 /nfs/dbraw/zinc/08/70/86/374087086.db2.gz HCAJQHYUCKICQH-UOWFLXDJSA-N 0 0 283.244 -2.364 10 0 in-vitro CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)C[C@H](C(N)=O)O1 ZINC000623999092 374102898 /nfs/dbraw/zinc/10/28/98/374102898.db2.gz JVPFSYIKGIRRIH-ZYUZMQFOSA-N 0 0 298.343 -1.062 10 0 CAAERN O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO ZINC000028762239 374133765 /nfs/dbraw/zinc/13/37/65/374133765.db2.gz IPAVKOYJGUMINP-BWZBUEFSSA-N 0 0 258.230 -2.330 10 0 CAAERN Nc1nc2c(ncn2[C@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1 ZINC000029213787 374138491 /nfs/dbraw/zinc/13/84/91/374138491.db2.gz GWFOVSGRNGAGDL-QYNIQEEDSA-N 0 0 265.273 -1.136 10 0 CAAERN C[N@@H+]1CCC[C@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000132497945 374138697 /nfs/dbraw/zinc/13/86/97/374138697.db2.gz RPICYOFPFNTZIR-RYUDHWBXSA-N 0 0 271.361 -1.110 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000029332932 374139800 /nfs/dbraw/zinc/13/98/00/374139800.db2.gz SWFJAJRDLUUIOA-CHIQAWFVSA-N 0 0 274.248 -1.312 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1N1CCC(=O)NC1=O ZINC000504700869 374140944 /nfs/dbraw/zinc/14/09/44/374140944.db2.gz PVSYIRALWWHXFG-YYNOVJQHSA-N 0 0 260.246 -1.979 10 0 CAAERN CCCCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000504648639 374141503 /nfs/dbraw/zinc/14/15/03/374141503.db2.gz FNSCSLWWUFMYHX-BEKOTUFOSA-N 0 0 263.290 -1.907 10 0 CAAERN N[C@@H]1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C[C@H]1F ZINC000504326862 374141587 /nfs/dbraw/zinc/14/15/87/374141587.db2.gz VHAYHBFUQPHTFB-YQOPPWPCSA-N 0 0 265.241 -2.927 10 0 CAAERN Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003814313 374143520 /nfs/dbraw/zinc/14/35/20/374143520.db2.gz NVUDDRWKCUAERS-PNHWDRBUSA-N 0 0 266.257 -1.375 10 0 in-vivo CAAERN [NH3+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000004096101 374144951 /nfs/dbraw/zinc/14/49/51/374144951.db2.gz RDVZONQWDDILKB-ITZFQDDFSA-N 0 0 294.260 -4.296 10 0 in-vitro CAAERN CN(C[C@@H]1CN(C)CCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000633925907 374193881 /nfs/dbraw/zinc/19/38/81/374193881.db2.gz IYWZVCZYWAMZAY-UWVGGRQHSA-N 0 0 255.318 -1.089 10 0 CAAERN CN(C[C@@H]1CN(C)CCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000633925911 374193913 /nfs/dbraw/zinc/19/39/13/374193913.db2.gz IYWZVCZYWAMZAY-ZJUUUORDSA-N 0 0 255.318 -1.089 10 0 CAAERN C[C@@H](O[C@H]1[C@H]([NH3+])[C@@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-] ZINC000071756484 374200347 /nfs/dbraw/zinc/20/03/47/374200347.db2.gz MSFSPUZXLOGKHJ-DUTNRDNDSA-N 0 0 251.235 -2.758 10 0 CAAERN O=C1NC(=S)N[C@]12O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O ZINC000255991894 190000180 /nfs/dbraw/zinc/00/01/80/190000180.db2.gz OEWLGQKSTDZKFN-WHRNBFEESA-N 0 0 264.259 -3.839 10 0 CAAERN O=C1NC(=S)N[C@]12O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O ZINC000255991895 190000363 /nfs/dbraw/zinc/00/03/63/190000363.db2.gz OEWLGQKSTDZKFN-WNBDYICASA-N 0 0 264.259 -3.839 10 0 CAAERN CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000256006145 190000992 /nfs/dbraw/zinc/00/09/92/190000992.db2.gz VDOSYEAOEHMJQD-LDMBFOFVSA-N 0 0 277.317 -1.253 10 0 CAAERN Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000000057311 169520808 /nfs/dbraw/zinc/52/08/08/169520808.db2.gz DBZQFUNLCALWDY-XAWUEOSKSA-N 0 0 266.257 -1.375 10 0 in-vitro CAAERN NC(=O)c1ccc(NC[C@@H]2CN3CCN2CC3)nn1 ZINC000301783698 252087265 /nfs/dbraw/zinc/08/72/65/252087265.db2.gz OPGMNBRXNRSJKY-SECBINFHSA-N 0 0 262.317 -1.013 10 0 CAAERN Cc1cc(C(=O)N2CCN(S(N)(=O)=O)CC2)nn1C ZINC000304937193 252087545 /nfs/dbraw/zinc/08/75/45/252087545.db2.gz DEIWVOZWRBAIRX-UHFFFAOYSA-N 0 0 287.345 -1.310 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)CNCC(F)(F)F)C1 ZINC000311569906 252088853 /nfs/dbraw/zinc/08/88/53/252088853.db2.gz BVYNSVVTDPVSJO-SECBINFHSA-N 0 0 283.250 -1.023 10 0 CAAERN CN(C(=O)[C@@H]1CNC(=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000311780178 252088926 /nfs/dbraw/zinc/08/89/26/252088926.db2.gz YSVCODUFAHIFSU-IUCAKERBSA-N 0 0 289.357 -1.385 10 0 CAAERN CCN1C[C@H](C(=O)N2CCC[C@@](O)(C(N)=O)C2)CC1=O ZINC000312416846 252089332 /nfs/dbraw/zinc/08/93/32/252089332.db2.gz GPTPSMLYTPFPPA-RNCFNFMXSA-N 0 0 283.328 -1.306 10 0 CAAERN CCN(CC)S(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000310998456 252089386 /nfs/dbraw/zinc/08/93/86/252089386.db2.gz JEPKUFJCSJWYLW-JTQLQIEISA-N 0 0 279.362 -1.115 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCC[C@](O)(C(N)=O)C2)C[C@H](C)O1 ZINC000314595430 252089460 /nfs/dbraw/zinc/08/94/60/252089460.db2.gz FSJRFXFRWHMLKS-UHIISALHSA-N 0 0 299.371 -1.066 10 0 CAAERN CO[C@H]1C[C@H](CO)N(C(=O)CN2C(=O)CN(C)C2=O)C1 ZINC000312560684 252089558 /nfs/dbraw/zinc/08/95/58/252089558.db2.gz STGPHOHPIPYCIO-BDAKNGLRSA-N 0 0 285.300 -1.511 10 0 CAAERN NC(=O)c1cc(N2CCC[C@@](O)(C(N)=O)C2)ccn1 ZINC000311959560 252090519 /nfs/dbraw/zinc/09/05/19/252090519.db2.gz LDYPCYZWDVBQSA-LBPRGKRZSA-N 0 0 264.285 -1.003 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(CC(=O)N2CCNC2=O)C1 ZINC000310855075 252090649 /nfs/dbraw/zinc/09/06/49/252090649.db2.gz MTZCKWUDWVDGLN-DTWKUNHWSA-N 0 0 257.290 -1.380 10 0 CAAERN O=S(=O)(NC[C@@H](O)CN1CCOCC1)N1CCCC1 ZINC000328801655 252091450 /nfs/dbraw/zinc/09/14/50/252091450.db2.gz ZJUHBWMXWWWRBG-LLVKDONJSA-N 0 0 293.389 -1.390 10 0 CAAERN O=S(=O)(NC[C@H](O)CN1CCOCC1)[C@@H]1CCOC1 ZINC000328793127 252092693 /nfs/dbraw/zinc/09/26/93/252092693.db2.gz RRMGMIVJVXYKJV-WDEREUQCSA-N 0 0 294.373 -1.612 10 0 CAAERN Cn1cnn(CC(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)c1=O ZINC000328861918 252092983 /nfs/dbraw/zinc/09/29/83/252092983.db2.gz AUOAKLRWXYFIHZ-GHMZBOCLSA-N 0 0 295.343 -1.487 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)C2COC2)C1 ZINC000328923324 252093660 /nfs/dbraw/zinc/09/36/60/252093660.db2.gz NARXQIWNQYQWQR-JGVFFNPUSA-N 0 0 251.304 -1.203 10 0 CAAERN CN1CCO[C@H]2CCN(C(=O)CN3CCOCC3=O)C[C@@H]21 ZINC000328874993 252094986 /nfs/dbraw/zinc/09/49/86/252094986.db2.gz JPDHUUCHYOPHTG-RYUDHWBXSA-N 0 0 297.355 -1.223 10 0 CAAERN CNC(=O)[C@H]1CN(S(=O)(=O)[C@@H]2CCCOC2)CCO1 ZINC000332865325 252120803 /nfs/dbraw/zinc/12/08/03/252120803.db2.gz HAXSYJRSLAXHJX-NXEZZACHSA-N 0 0 292.357 -1.058 10 0 CAAERN CN1CCO[C@@H](CNC(=O)N[C@H]2CCCNC2=O)C1 ZINC000332792475 252120913 /nfs/dbraw/zinc/12/09/13/252120913.db2.gz AZLDPCHRQUWEFQ-UWVGGRQHSA-N 0 0 270.333 -1.105 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N1CC(NC(C)=O)C1 ZINC000342097842 252121181 /nfs/dbraw/zinc/12/11/81/252121181.db2.gz KXVOVUJNNAENTI-UHFFFAOYSA-N 0 0 293.345 -1.454 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)CN2CCNC(=O)CC2)C1 ZINC000073350316 252077777 /nfs/dbraw/zinc/07/77/77/252077777.db2.gz LJBNCMKICAVIDL-SNVBAGLBSA-N 0 0 282.344 -1.468 10 0 CAAERN CS(=O)(=O)N1CCCN(C(=O)[C@H]2CCC(=O)N2)CC1 ZINC000074901031 252078459 /nfs/dbraw/zinc/07/84/59/252078459.db2.gz JQJJTHZGMPSALG-SECBINFHSA-N 0 0 289.357 -1.241 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000270947039 252083829 /nfs/dbraw/zinc/08/38/29/252083829.db2.gz YNSHOYKFMZLLCU-IUCAKERBSA-N 0 0 269.301 -1.826 10 0 CAAERN CN1C[C@H](C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1=O ZINC000285134057 252085257 /nfs/dbraw/zinc/08/52/57/252085257.db2.gz OHMLKABRQPHAFM-KXUCPTDWSA-N 0 0 279.300 -1.188 10 0 CAAERN CO[C@@]1(C(=O)N2CCN(CCO)CC2)CCOC1 ZINC000353443493 252139085 /nfs/dbraw/zinc/13/90/85/252139085.db2.gz CQZKZVAVRPVSNF-LBPRGKRZSA-N 0 0 258.318 -1.072 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000356941778 252146271 /nfs/dbraw/zinc/14/62/71/252146271.db2.gz WTCOOURZWZLJMR-NXEZZACHSA-N 0 0 291.373 -1.581 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000356941786 252146336 /nfs/dbraw/zinc/14/63/36/252146336.db2.gz WTCOOURZWZLJMR-ZJUUUORDSA-N 0 0 291.373 -1.581 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)CN1CCOCC1 ZINC000357292312 252146999 /nfs/dbraw/zinc/14/69/99/252146999.db2.gz QUPFIYBLTFNCPS-UHTWSYAYSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC[C@@H](C)N1CCOCC1 ZINC000357217865 252147879 /nfs/dbraw/zinc/14/78/79/252147879.db2.gz PAGYKKBZIHEPAO-RTXFEEFZSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C)CN1CCOCC1 ZINC000357292310 252148337 /nfs/dbraw/zinc/14/83/37/252148337.db2.gz QUPFIYBLTFNCPS-RTXFEEFZSA-N 0 0 299.371 -1.195 10 0 CAAERN COC[C@H](O)CN(C)C(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000042499679 184557002 /nfs/dbraw/zinc/55/70/02/184557002.db2.gz QABBMLHFBNUFTD-ZCFIWIBFSA-N 0 0 257.246 -1.445 10 0 CAAERN CC(=O)N1CSC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1CO ZINC000359543166 252162908 /nfs/dbraw/zinc/16/29/08/252162908.db2.gz BPWKNVANFDPVDW-OPRDCNLKSA-N 0 0 274.342 -1.138 10 0 CAAERN CC(=O)N1CCN(S(=O)(=O)c2c[nH]nc2N)CC1 ZINC000037557533 184540557 /nfs/dbraw/zinc/54/05/57/184540557.db2.gz CEPTYFVDYPSERO-UHFFFAOYSA-N 0 0 273.318 -1.155 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N1CC(CC(N)=O)C1 ZINC000360539591 252168165 /nfs/dbraw/zinc/16/81/65/252168165.db2.gz IJZXKVVOXGMHES-UHFFFAOYSA-N 0 0 293.345 -1.467 10 0 CAAERN COC[C@H](C)S(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000343499020 252134873 /nfs/dbraw/zinc/13/48/73/252134873.db2.gz MGSVXWIEIGBMGS-WCBMZHEXSA-N 0 0 280.346 -1.337 10 0 CAAERN CO[C@]1(C(=O)N2CCN(S(N)(=O)=O)CC2)CCOC1 ZINC000352962660 252138552 /nfs/dbraw/zinc/13/85/52/252138552.db2.gz GZQAJJWVSZCWDK-SNVBAGLBSA-N 0 0 293.345 -1.860 10 0 CAAERN CO[C@H]1C[C@H](CO)N(CCS(=O)(=O)N(C)C)C1 ZINC000352377067 252138839 /nfs/dbraw/zinc/13/88/39/252138839.db2.gz WOKOOOCRPIBHIO-ZJUUUORDSA-N 0 0 266.363 -1.041 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCOC[C@H]2C(N)=O)C[C@@H](C)O1 ZINC000368471572 252186236 /nfs/dbraw/zinc/18/62/36/252186236.db2.gz VECKTSWXFKPNRS-MXWKQRLJSA-N 0 0 285.344 -1.192 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCOC[C@@H]2C(N)=O)C[C@@H](C)O1 ZINC000368471571 252186486 /nfs/dbraw/zinc/18/64/86/252186486.db2.gz VECKTSWXFKPNRS-GMTAPVOTSA-N 0 0 285.344 -1.192 10 0 CAAERN CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000371475917 252192181 /nfs/dbraw/zinc/19/21/81/252192181.db2.gz QHHWKAHVSUXAFV-VIFPVBQESA-N 0 0 289.357 -1.384 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@H]2COCCN2C(C)=O)C1 ZINC000372194647 252194024 /nfs/dbraw/zinc/19/40/24/252194024.db2.gz ACQNFTCJUQJOHS-SNVBAGLBSA-N 0 0 269.301 -1.562 10 0 CAAERN O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1CCO[C@H](CO)C1 ZINC000408002152 252213291 /nfs/dbraw/zinc/21/32/91/252213291.db2.gz LTXVDIDSCUYATH-KOLCDFICSA-N 0 0 294.311 -1.018 10 0 CAAERN CCOC(=O)CCCNC(=O)CN1C[C@@H](O)C[C@@H]1CO ZINC000376946478 252205037 /nfs/dbraw/zinc/20/50/37/252205037.db2.gz DFARNLOBEZVIOI-MNOVXSKESA-N 0 0 288.344 -1.127 10 0 CAAERN CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000378421215 252207424 /nfs/dbraw/zinc/20/74/24/252207424.db2.gz HTEBTLPCBWGSNB-BDAKNGLRSA-N 0 0 289.357 -1.337 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N1CCO[C@H](CO)C1 ZINC000408003020 252213542 /nfs/dbraw/zinc/21/35/42/252213542.db2.gz QQPWYSOWERQKLH-VIFPVBQESA-N 0 0 280.346 -1.512 10 0 CAAERN CCS(=O)(=O)NCC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000378041663 252208433 /nfs/dbraw/zinc/20/84/33/252208433.db2.gz FSEDHUKHWOAEMC-VHSXEESVSA-N 0 0 291.373 -1.533 10 0 CAAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)N1CCOCC1 ZINC000408004791 252213581 /nfs/dbraw/zinc/21/35/81/252213581.db2.gz ZMUFWANMJZYMRG-GHMZBOCLSA-N 0 0 258.318 -1.073 10 0 CAAERN CN(C)S(=O)(=O)CCCN1CCO[C@@H](CO)C1 ZINC000407948872 252209444 /nfs/dbraw/zinc/20/94/44/252209444.db2.gz AQNYMMXELUZMON-SNVBAGLBSA-N 0 0 266.363 -1.039 10 0 CAAERN NC(=O)[C@@H]1CC[C@@H](C(=O)N2CCN(C3CC3)C(=O)C2)O1 ZINC000407963590 252209605 /nfs/dbraw/zinc/20/96/05/252209605.db2.gz FDXKXZYHGFTDBO-UWVGGRQHSA-N 0 0 281.312 -1.148 10 0 CAAERN NC(=O)[C@H]1CC[C@H](C(=O)N2CCN(C3CC3)C(=O)C2)O1 ZINC000407963588 252209757 /nfs/dbraw/zinc/20/97/57/252209757.db2.gz FDXKXZYHGFTDBO-NXEZZACHSA-N 0 0 281.312 -1.148 10 0 CAAERN CNS(=O)(=O)CCCN1CCO[C@@H](CO)C1 ZINC000407948282 252209917 /nfs/dbraw/zinc/20/99/17/252209917.db2.gz ILJWBHUMZGOCDX-SECBINFHSA-N 0 0 252.336 -1.381 10 0 CAAERN CS(=O)(=O)NCCN1CCC[C@H]2C(=O)NC[C@H]21 ZINC000407957125 252210006 /nfs/dbraw/zinc/21/00/06/252210006.db2.gz MMRQNHDJTMQBGJ-RKDXNWHRSA-N 0 0 261.347 -1.254 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@H](S(C)(=O)=O)C1 ZINC000407962891 252210047 /nfs/dbraw/zinc/21/00/47/252210047.db2.gz FBRCEAZDWADBPT-VHSXEESVSA-N 0 0 276.358 -1.038 10 0 CAAERN CCS(=O)(=O)NCCN1CCO[C@H](CO)C1 ZINC000407949419 252210291 /nfs/dbraw/zinc/21/02/91/252210291.db2.gz SBWLSQMCSQWWFU-VIFPVBQESA-N 0 0 252.336 -1.381 10 0 CAAERN CCS(=O)(=O)NCCN1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000407948472 252210378 /nfs/dbraw/zinc/21/03/78/252210378.db2.gz IJCAQAUAUXLJRS-QWRGUYRKSA-N 0 0 277.390 -1.060 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1CCC[C@H]2C(=O)NC[C@H]21 ZINC000407956624 252210725 /nfs/dbraw/zinc/21/07/25/252210725.db2.gz MJZKWUYQYUWNKI-RKDXNWHRSA-N 0 0 289.357 -1.385 10 0 CAAERN CCS(=O)(=O)NCCN1C[C@@H]2[C@H](C1)OCCN2C ZINC000407948470 252210803 /nfs/dbraw/zinc/21/08/03/252210803.db2.gz IJCAQAUAUXLJRS-MNOVXSKESA-N 0 0 277.390 -1.060 10 0 CAAERN CCS(=O)(=O)NCCN1CCO[C@@H](CO)C1 ZINC000407949417 252210944 /nfs/dbraw/zinc/21/09/44/252210944.db2.gz SBWLSQMCSQWWFU-SECBINFHSA-N 0 0 252.336 -1.381 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@H](S(C)(=O)=O)C1 ZINC000407962888 252210980 /nfs/dbraw/zinc/21/09/80/252210980.db2.gz FBRCEAZDWADBPT-UWVGGRQHSA-N 0 0 276.358 -1.038 10 0 CAAERN CNS(=O)(=O)N1CCN(C(=O)[C@H](C)COC)CC1 ZINC000407994624 252211248 /nfs/dbraw/zinc/21/12/48/252211248.db2.gz DBZJTWMVQHASLF-SECBINFHSA-N 0 0 279.362 -1.123 10 0 CAAERN CN1CCO[C@H](CNS(=O)(=O)N2CCOCC2)C1 ZINC000407970057 252211908 /nfs/dbraw/zinc/21/19/08/252211908.db2.gz ASAGOLUQNVONSZ-SNVBAGLBSA-N 0 0 279.362 -1.516 10 0 CAAERN CNC(=O)NC1CN(C(=O)NC[C@H]2COCCO2)C1 ZINC000407983563 252212268 /nfs/dbraw/zinc/21/22/68/252212268.db2.gz DGQLPGYSWGYTBI-VIFPVBQESA-N 0 0 272.305 -1.275 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)NCCNS(C)(=O)=O ZINC000407991512 252212368 /nfs/dbraw/zinc/21/23/68/252212368.db2.gz VTORDXKNYOJPNO-QMMMGPOBSA-N 0 0 292.361 -1.544 10 0 CAAERN CN(C)c1nc(C(=O)N2CCNC(=O)C2)cc(=O)[nH]1 ZINC000407989695 252212428 /nfs/dbraw/zinc/21/24/28/252212428.db2.gz YIYVEXGBQMVIDC-UHFFFAOYSA-N 0 0 265.273 -1.180 10 0 CAAERN C[C@H](C(=O)N1CCN(CCO)CC1)N1CCOCC1 ZINC000408110811 252222437 /nfs/dbraw/zinc/22/24/37/252222437.db2.gz VQWHOCTUGHMMDK-GFCCVEGCSA-N 0 0 271.361 -1.156 10 0 CAAERN C[C@H]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@H]1O ZINC000408093382 252222491 /nfs/dbraw/zinc/22/24/91/252222491.db2.gz BIBMRXBPQHNQEY-JGVFFNPUSA-N 0 0 255.274 -1.233 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)Cn2cnnn2)C[C@@H]1C ZINC000408109483 252222524 /nfs/dbraw/zinc/22/25/24/252222524.db2.gz GLYQYYOVZRUNOB-VHSXEESVSA-N 0 0 268.321 -1.413 10 0 CAAERN C[C@H]1CN(S(=O)(=O)N(CCO)CCO)[C@@H](C)CO1 ZINC000408100984 252222569 /nfs/dbraw/zinc/22/25/69/252222569.db2.gz YEMXEXMXODREDU-UWVGGRQHSA-N 0 0 282.362 -1.373 10 0 CAAERN C[C@H]1CCN(CC(=O)N2CCNC(=O)C2)C[C@H]1O ZINC000408094575 252222595 /nfs/dbraw/zinc/22/25/95/252222595.db2.gz ZPBGYGHIXPKBTG-VHSXEESVSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCN1S(C)(=O)=O ZINC000408119822 252223316 /nfs/dbraw/zinc/22/33/16/252223316.db2.gz PYFSPMIOCJSQKJ-IUCAKERBSA-N 0 0 289.357 -1.385 10 0 CAAERN C[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)C(=O)N1CCOCC1 ZINC000408114964 252223475 /nfs/dbraw/zinc/22/34/75/252223475.db2.gz GVSITPVOPOPBLP-UWVGGRQHSA-N 0 0 283.328 -1.172 10 0 CAAERN CN1C[C@H](NC(=O)[C@H]2CC[C@H](C(N)=O)O2)CC1=O ZINC000408144050 252223631 /nfs/dbraw/zinc/22/36/31/252223631.db2.gz FXXXGHBSQRQFQF-BWZBUEFSSA-N 0 0 255.274 -1.634 10 0 CAAERN C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCS1(=O)=O ZINC000408198610 252226589 /nfs/dbraw/zinc/22/65/89/252226589.db2.gz SXAYTIOLRRSCQV-YUMQZZPRSA-N 0 0 260.315 -1.232 10 0 CAAERN NC(=O)[C@H]1COCCN1S(=O)(=O)CC1CCOCC1 ZINC000408118517 252223975 /nfs/dbraw/zinc/22/39/75/252223975.db2.gz SSHAOSRYABMXKL-SNVBAGLBSA-N 0 0 292.357 -1.071 10 0 CAAERN C[C@H]1CN(C(=O)CC(=O)N(C)C)CCN1S(C)(=O)=O ZINC000408119813 252224065 /nfs/dbraw/zinc/22/40/65/252224065.db2.gz PNOSATROPMPNAJ-VIFPVBQESA-N 0 0 291.373 -1.043 10 0 CAAERN CC(C)NS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408146723 252224582 /nfs/dbraw/zinc/22/45/82/252224582.db2.gz UEYAPATWAIDZSF-ZETCQYMHSA-N 0 0 251.308 -1.585 10 0 CAAERN O=S(=O)(N1CC(n2ccnn2)C1)N1CCOCC1 ZINC000408152693 252225083 /nfs/dbraw/zinc/22/50/83/252225083.db2.gz CUBYQIRBHNIHBP-UHFFFAOYSA-N 0 0 273.318 -1.288 10 0 CAAERN C[C@H](CNS(=O)(=O)N1CCOCC1)N1CCOCC1 ZINC000408171162 252225092 /nfs/dbraw/zinc/22/50/92/252225092.db2.gz XYISVJXOYSIBEL-LLVKDONJSA-N 0 0 293.389 -1.126 10 0 CAAERN C[C@@H]1CN(C)CCN1C(=O)Cn1ncn(C)c1=O ZINC000408145580 252225401 /nfs/dbraw/zinc/22/54/01/252225401.db2.gz UAIFXRDHBTXCQN-SECBINFHSA-N 0 0 253.306 -1.256 10 0 CAAERN C[C@@H](CNS(=O)(=O)N1CCOCC1)N1CCOCC1 ZINC000408171163 252225552 /nfs/dbraw/zinc/22/55/52/252225552.db2.gz XYISVJXOYSIBEL-NSHDSACASA-N 0 0 293.389 -1.126 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCCCNC2=O)C[C@@H](C(N)=O)O1 ZINC000408156996 252225663 /nfs/dbraw/zinc/22/56/63/252225663.db2.gz FXMVWMZSJCBCOO-BBBLOLIVSA-N 0 0 298.343 -1.061 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)C1 ZINC000408158813 252225678 /nfs/dbraw/zinc/22/56/78/252225678.db2.gz OKBMJTTYNYLSSE-HTQZYQBOSA-N 0 0 255.274 -1.776 10 0 CAAERN Cn1ncn(CC(=O)N2CCC[C@H](C(N)=O)C2)c1=O ZINC000408164204 252225835 /nfs/dbraw/zinc/22/58/35/252225835.db2.gz KFAAWHYUUOOFKD-QMMMGPOBSA-N 0 0 267.289 -1.694 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C1 ZINC000408158818 252225929 /nfs/dbraw/zinc/22/59/29/252225929.db2.gz OKBMJTTYNYLSSE-YUMQZZPRSA-N 0 0 255.274 -1.776 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)CN2C(=O)[C@@H]3C[C@@H]3C2=O)C1 ZINC000408012661 252213848 /nfs/dbraw/zinc/21/38/48/252213848.db2.gz LRZOODDSFVCVQQ-XHNCKOQMSA-N 0 0 279.296 -1.285 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)CN2CN=NC2=O)C1 ZINC000408195029 252226818 /nfs/dbraw/zinc/22/68/18/252226818.db2.gz KERNBOSYIIDDEA-ZETCQYMHSA-N 0 0 253.262 -1.292 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)N2CCS(=O)(=O)CC2)C1 ZINC000408028109 252214449 /nfs/dbraw/zinc/21/44/49/252214449.db2.gz QGASKNJLRIFAAG-VHSXEESVSA-N 0 0 292.357 -1.082 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(S(=O)(=O)[C@@H](C)C(=O)N(C)C)C1 ZINC000408027370 252214776 /nfs/dbraw/zinc/21/47/76/252214776.db2.gz KTLHKTAEPZNYER-GUBZILKMSA-N 0 0 294.373 -1.126 10 0 CAAERN CN1CCOC[C@H]1C(=O)NCCNS(C)(=O)=O ZINC000408030646 252215066 /nfs/dbraw/zinc/21/50/66/252215066.db2.gz GYWWCYYMZJEDHJ-QMMMGPOBSA-N 0 0 265.335 -2.018 10 0 CAAERN CNC(=O)C(=O)N1CCN(C)[C@@H](c2nccn2C)C1 ZINC000408012931 252215216 /nfs/dbraw/zinc/21/52/16/252215216.db2.gz GVRFYBWWPPCTSH-SECBINFHSA-N 0 0 265.317 -1.019 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000408031708 252215592 /nfs/dbraw/zinc/21/55/92/252215592.db2.gz XEHZAEIPRFWVHX-SNVBAGLBSA-N 0 0 291.373 -1.579 10 0 CAAERN C[C@H](C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1)N1CCOCC1 ZINC000408034464 252216052 /nfs/dbraw/zinc/21/60/52/252216052.db2.gz UDEOBIWUUXKGDL-ZJUUUORDSA-N 0 0 296.327 -1.530 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@H]2COCCN2C)CC1 ZINC000408035118 252216090 /nfs/dbraw/zinc/21/60/90/252216090.db2.gz WURFCXDDSFNZBP-LLVKDONJSA-N 0 0 284.360 -1.793 10 0 CAAERN C[C@H](CS(C)(=O)=O)NC(=O)[C@@H]1COCCN1C ZINC000408039785 252216240 /nfs/dbraw/zinc/21/62/40/252216240.db2.gz YTCOGNAODVLHCY-BDAKNGLRSA-N 0 0 264.347 -1.134 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)NCCN2CCOCC2)C1 ZINC000408041590 252216343 /nfs/dbraw/zinc/21/63/43/252216343.db2.gz HMDZZNFNAYAMDT-CQSZACIVSA-N 0 0 299.371 -1.192 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000408034008 252216458 /nfs/dbraw/zinc/21/64/58/252216458.db2.gz CJQMLIAZNWTEJK-NXEZZACHSA-N 0 0 291.373 -1.404 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000408037549 252216624 /nfs/dbraw/zinc/21/66/24/252216624.db2.gz AWVKZWMCUPOGNM-ZJUUUORDSA-N 0 0 291.373 -1.533 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408038962 252216652 /nfs/dbraw/zinc/21/66/52/252216652.db2.gz RVJSUIXTYDOXOT-VIFPVBQESA-N 0 0 292.361 -2.335 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCN(CC(N)=O)CC1 ZINC000408034937 252216767 /nfs/dbraw/zinc/21/67/67/252216767.db2.gz IOWSSWDVCMAWFA-SNVBAGLBSA-N 0 0 270.333 -2.054 10 0 CAAERN CN(C)C(=O)NCCNC(=O)[C@H]1COCCN1C ZINC000408041344 252216772 /nfs/dbraw/zinc/21/67/72/252216772.db2.gz CDKWHYVJRLNCAR-SECBINFHSA-N 0 0 258.322 -1.296 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@H]1CS(N)(=O)=O ZINC000408037387 252216782 /nfs/dbraw/zinc/21/67/82/252216782.db2.gz CTESQERXFRNGCG-UWVGGRQHSA-N 0 0 291.373 -1.404 10 0 CAAERN CN(C)C(=O)NCCNC(=O)[C@@H]1COCCN1C ZINC000408041346 252216798 /nfs/dbraw/zinc/21/67/98/252216798.db2.gz CDKWHYVJRLNCAR-VIFPVBQESA-N 0 0 258.322 -1.296 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCN(CC(N)=O)CC1 ZINC000408034936 252216816 /nfs/dbraw/zinc/21/68/16/252216816.db2.gz IOWSSWDVCMAWFA-JTQLQIEISA-N 0 0 270.333 -2.054 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@H]2COCCN2C)CCO1 ZINC000408035797 252216851 /nfs/dbraw/zinc/21/68/51/252216851.db2.gz NOMQQULLPFFSDF-ZJUUUORDSA-N 0 0 272.301 -1.283 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)NCCN2CCOCC2)C1 ZINC000408041552 252216900 /nfs/dbraw/zinc/21/69/00/252216900.db2.gz HMDZZNFNAYAMDT-AWEZNQCLSA-N 0 0 299.371 -1.192 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2C)CC1 ZINC000408035120 252217093 /nfs/dbraw/zinc/21/70/93/252217093.db2.gz WURFCXDDSFNZBP-NSHDSACASA-N 0 0 284.360 -1.793 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000408037544 252217150 /nfs/dbraw/zinc/21/71/50/252217150.db2.gz AWVKZWMCUPOGNM-NXEZZACHSA-N 0 0 291.373 -1.533 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(CC(=O)N2CCNC(=O)C2)C1 ZINC000408039419 252217186 /nfs/dbraw/zinc/21/71/86/252217186.db2.gz VJVCCNMIPQAXAK-VHSXEESVSA-N 0 0 271.317 -1.974 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)N2CCOCC2)C1 ZINC000408035967 252217295 /nfs/dbraw/zinc/21/72/95/252217295.db2.gz OYXMJQBMROZGHW-UWVGGRQHSA-N 0 0 271.317 -1.580 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(CCNS(C)(=O)=O)C1 ZINC000408036903 252217322 /nfs/dbraw/zinc/21/73/22/252217322.db2.gz YDMBYEIBRVDIEW-IUCAKERBSA-N 0 0 252.336 -1.383 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@H](NC(N)=O)C1 ZINC000408042056 252217390 /nfs/dbraw/zinc/21/73/90/252217390.db2.gz FVXDMJFZOAWWRY-DTWKUNHWSA-N 0 0 256.306 -1.414 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCOCC2)C[C@H]1C(N)=O ZINC000408055266 252218059 /nfs/dbraw/zinc/21/80/59/252218059.db2.gz RYKMCAMJBXOVNF-NXEZZACHSA-N 0 0 255.318 -1.102 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N2CCN(CCO)CC2)C1 ZINC000408044618 252218083 /nfs/dbraw/zinc/21/80/83/252218083.db2.gz ASBYMGQTQCESGO-CQSZACIVSA-N 0 0 299.371 -1.504 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2COCCN2C)C[C@H](CO)O1 ZINC000408048102 252218392 /nfs/dbraw/zinc/21/83/92/252218392.db2.gz LCUIBLAVRCSDHA-MXWKQRLJSA-N 0 0 258.318 -1.075 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2C[C@@H](O)C[C@H]2CO)N(C)C1 ZINC000408053265 252218477 /nfs/dbraw/zinc/21/84/77/252218477.db2.gz GEYILTGJOMPZFT-NAKRPEOUSA-N 0 0 258.318 -1.340 10 0 CAAERN C[C@@H]1CN(C(=O)CS(=O)(=O)N(C)C)C[C@H]1C(N)=O ZINC000408052661 252218489 /nfs/dbraw/zinc/21/84/89/252218489.db2.gz COTIBNPXTJTWBD-HTQZYQBOSA-N 0 0 277.346 -1.542 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCN(C(=O)CO)CC1 ZINC000408044172 252218544 /nfs/dbraw/zinc/21/85/44/252218544.db2.gz MMPLZEUCAAOEDP-SNVBAGLBSA-N 0 0 271.317 -2.020 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)CC(=O)N(C)C)CC1 ZINC000408044771 252218597 /nfs/dbraw/zinc/21/85/97/252218597.db2.gz OUIMUTUHDQZGSM-SECBINFHSA-N 0 0 271.317 -1.484 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000408055981 252218604 /nfs/dbraw/zinc/21/86/04/252218604.db2.gz ZDFZCJIYLNDOLO-RKDXNWHRSA-N 0 0 291.373 -1.152 10 0 CAAERN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1COCCN1C ZINC000408055085 252218621 /nfs/dbraw/zinc/21/86/21/252218621.db2.gz QQORUXHESWWMDV-UTLUCORTSA-N 0 0 272.301 -1.548 10 0 CAAERN COC(=O)[C@@]1(NC(=O)[C@@H]2COCCN2C)CCOC1 ZINC000408049769 252218644 /nfs/dbraw/zinc/21/86/44/252218644.db2.gz AAQMJWAIJOMMEQ-JOYOIKCWSA-N 0 0 272.301 -1.235 10 0 CAAERN C[C@H]1OCCN(CCNS(C)(=O)=O)[C@@H]1C(N)=O ZINC000408047872 252218662 /nfs/dbraw/zinc/21/86/62/252218662.db2.gz TUGGBFUHXKPENI-SFYZADRCSA-N 0 0 265.335 -1.890 10 0 CAAERN CC(=O)N1CC[C@H](C(=O)N2CCN(C(=O)[C@@H](C)O)CC2)C1 ZINC000408045900 252218707 /nfs/dbraw/zinc/21/87/07/252218707.db2.gz UMCZXTYKKLZBAO-PWSUYJOCSA-N 0 0 297.355 -1.094 10 0 CAAERN C[C@H]1OCCN(CCN2CCOCC2)[C@@H]1C(N)=O ZINC000408045589 252218757 /nfs/dbraw/zinc/21/87/57/252218757.db2.gz HBZHKHABPFTWLK-MNOVXSKESA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2CN(C)CCO2)C[C@H]1C(N)=O ZINC000408055075 252218806 /nfs/dbraw/zinc/21/88/06/252218806.db2.gz QLBNEVMKBOACJB-OPRDCNLKSA-N 0 0 255.318 -1.103 10 0 CAAERN COC(=O)[C@]1(NC(=O)[C@H]2COCCN2C)CCOC1 ZINC000408049770 252218837 /nfs/dbraw/zinc/21/88/37/252218837.db2.gz AAQMJWAIJOMMEQ-SKDRFNHKSA-N 0 0 272.301 -1.235 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)[C@@H]2COCCN2C)CCO1 ZINC000408047625 252219031 /nfs/dbraw/zinc/21/90/31/252219031.db2.gz RHNBAGBCZPZWKI-UWVGGRQHSA-N 0 0 271.317 -1.710 10 0 CAAERN CCNC(=O)C1CN(C(=O)[C@@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408049860 252219102 /nfs/dbraw/zinc/21/91/02/252219102.db2.gz AYWYBXKJPMHFMW-CQSZACIVSA-N 0 0 297.355 -1.046 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2COCCN2C)CC1 ZINC000408044400 252219163 /nfs/dbraw/zinc/21/91/63/252219163.db2.gz NNRUVIJOXWLFQI-QWRGUYRKSA-N 0 0 285.344 -1.631 10 0 CAAERN NC(=O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000408058131 252219671 /nfs/dbraw/zinc/21/96/71/252219671.db2.gz GLQFQQZBDCGZRM-MRVPVSSYSA-N 0 0 254.290 -2.248 10 0 CAAERN CC(=O)N1CC(C(=O)N2CCC[C@](O)(C(N)=O)C2)C1 ZINC000408056601 252219699 /nfs/dbraw/zinc/21/96/99/252219699.db2.gz JLXCOAKFTXEXHB-GFCCVEGCSA-N 0 0 269.301 -1.697 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1 ZINC000408061924 252219717 /nfs/dbraw/zinc/21/97/17/252219717.db2.gz XPZSKPFIYXAJDQ-UWVGGRQHSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@H](C(=O)N1CCC[C@@](O)(C(N)=O)C1)N1CCOCC1 ZINC000408057721 252219935 /nfs/dbraw/zinc/21/99/35/252219935.db2.gz YSBUNYRAGFMDPH-MFKMUULPSA-N 0 0 285.344 -1.454 10 0 CAAERN CC(C)S(=O)(=O)CC(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408062474 252219946 /nfs/dbraw/zinc/21/99/46/252219946.db2.gz MPFILQHIMSMICT-SCZZXKLOSA-N 0 0 292.357 -1.089 10 0 CAAERN C[C@H](C(=O)N1CCC[C@](O)(C(N)=O)C1)N1CCOCC1 ZINC000408057722 252220233 /nfs/dbraw/zinc/22/02/33/252220233.db2.gz YSBUNYRAGFMDPH-ZWNOBZJWSA-N 0 0 285.344 -1.454 10 0 CAAERN CNS(=O)(=O)N1CCN(C(=O)CC(=O)N(C)C)CC1 ZINC000408067181 252220477 /nfs/dbraw/zinc/22/04/77/252220477.db2.gz AZTCMAQSZVNQQG-UHFFFAOYSA-N 0 0 292.361 -1.927 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000408056671 252220501 /nfs/dbraw/zinc/22/05/01/252220501.db2.gz KAZGRTBUZACAEN-ZWNOBZJWSA-N 0 0 285.344 -1.454 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408058836 252220571 /nfs/dbraw/zinc/22/05/71/252220571.db2.gz MTTYSTVQKCBEDJ-CYBMUJFWSA-N 0 0 283.328 -1.293 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000408063636 252220831 /nfs/dbraw/zinc/22/08/31/252220831.db2.gz RNXJRDXSYIJQSC-JGVFFNPUSA-N 0 0 281.334 -2.352 10 0 CAAERN CN1CCN(CC(=O)N2CCC[C@@](O)(C(N)=O)C2)CC1=O ZINC000408056735 252220886 /nfs/dbraw/zinc/22/08/86/252220886.db2.gz KXAOLLDZTCRKKC-ZDUSSCGKSA-N 0 0 298.343 -2.401 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000408105552 252221190 /nfs/dbraw/zinc/22/11/90/252221190.db2.gz UYDXAPAMIRRRLP-GHMZBOCLSA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@H]1CN(C)CCN1C(=O)Cn1ccc(=O)n(C)c1=O ZINC000408111366 252221268 /nfs/dbraw/zinc/22/12/68/252221268.db2.gz AODFITVIQZTHHE-JTQLQIEISA-N 0 0 280.328 -1.291 10 0 CAAERN C[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000408100511 252221370 /nfs/dbraw/zinc/22/13/70/252221370.db2.gz YARZVWAVVYXHJQ-ZJUUUORDSA-N 0 0 282.344 -1.469 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000408105560 252221501 /nfs/dbraw/zinc/22/15/01/252221501.db2.gz UYDXAPAMIRRRLP-WDEREUQCSA-N 0 0 258.318 -1.073 10 0 CAAERN CCN(C)S(=O)(=O)NC[C@H](O)CN1CCOCC1 ZINC000408398445 252237434 /nfs/dbraw/zinc/23/74/34/252237434.db2.gz WRPPJKJYJPPMMG-JTQLQIEISA-N 0 0 281.378 -1.534 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](C)CN1CCOCC1 ZINC000408386662 252237605 /nfs/dbraw/zinc/23/76/05/252237605.db2.gz QUPFIYBLTFNCPS-WCFLWFBJSA-N 0 0 299.371 -1.195 10 0 CAAERN O=C(CO)N1CCN(S(=O)(=O)NC2CCCC2)CC1 ZINC000408381237 252237831 /nfs/dbraw/zinc/23/78/31/252237831.db2.gz IMLCAOVKIOJXGG-UHFFFAOYSA-N 0 0 291.373 -1.100 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@H](C)CN1CCOCC1 ZINC000408386661 252238828 /nfs/dbraw/zinc/23/88/28/252238828.db2.gz QUPFIYBLTFNCPS-KGYLQXTDSA-N 0 0 299.371 -1.195 10 0 CAAERN CN(CC1CC(O)C1)C(=O)CN1CCN(C)C(=O)C1 ZINC000408426532 252239573 /nfs/dbraw/zinc/23/95/73/252239573.db2.gz KODQCHFJHITVDB-UHFFFAOYSA-N 0 0 269.345 -1.010 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)NCCS(=O)(=O)NC ZINC000408422244 252239860 /nfs/dbraw/zinc/23/98/60/252239860.db2.gz QBSQMTMIMNLXFG-MRVPVSSYSA-N 0 0 292.361 -1.544 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000408448957 252240585 /nfs/dbraw/zinc/24/05/85/252240585.db2.gz CPOFUZKRRDHXAY-RKDXNWHRSA-N 0 0 280.346 -1.514 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000408439841 252240779 /nfs/dbraw/zinc/24/07/79/252240779.db2.gz VXOBCZYAEBKEFV-ZJUUUORDSA-N 0 0 255.318 -1.353 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@H](C)[C@@H]1CO ZINC000408456324 252240817 /nfs/dbraw/zinc/24/08/17/252240817.db2.gz HPJLAHRWCSPLRM-IUCAKERBSA-N 0 0 279.362 -1.340 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@H](C)[C@H]1CO ZINC000408456323 252240899 /nfs/dbraw/zinc/24/08/99/252240899.db2.gz HPJLAHRWCSPLRM-DTWKUNHWSA-N 0 0 279.362 -1.340 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000408448954 252241163 /nfs/dbraw/zinc/24/11/63/252241163.db2.gz CPOFUZKRRDHXAY-BDAKNGLRSA-N 0 0 280.346 -1.514 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N[C@@H]1CCCNC1=O ZINC000408453702 252241233 /nfs/dbraw/zinc/24/12/33/252241233.db2.gz SFLHQMMOZNQMLP-JGVFFNPUSA-N 0 0 277.346 -1.339 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCN(C)C[C@@H]1C ZINC000408454175 252241592 /nfs/dbraw/zinc/24/15/92/252241592.db2.gz UGLJKEGHKDGDGK-QMMMGPOBSA-N 0 0 264.351 -1.797 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000408181511 252227071 /nfs/dbraw/zinc/22/70/71/252227071.db2.gz DDUOLXLPCXKILN-HTQZYQBOSA-N 0 0 275.330 -1.727 10 0 CAAERN C[C@H](O)C(=O)N1CCN(c2ccc(=O)n(C)n2)CC1 ZINC000408192331 252227831 /nfs/dbraw/zinc/22/78/31/252227831.db2.gz MUVJLHUPPAQAKQ-VIFPVBQESA-N 0 0 266.301 -1.190 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CS(=O)(=O)N(C)C ZINC000408184961 252227870 /nfs/dbraw/zinc/22/78/70/252227870.db2.gz FJFKBMGPZJWATG-SECBINFHSA-N 0 0 291.373 -1.043 10 0 CAAERN CN1CC[C@@H](NC(=O)NC[C@H]2CN(C)CCO2)C1=O ZINC000408207419 252228258 /nfs/dbraw/zinc/22/82/58/252228258.db2.gz WPUFFIMTEBYXID-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN CN1CC[C@H](NC(=O)NC[C@@H]2CN(C)CCO2)C1=O ZINC000408207422 252228287 /nfs/dbraw/zinc/22/82/87/252228287.db2.gz WPUFFIMTEBYXID-ZJUUUORDSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N[C@H](C)C2)CC1 ZINC000408200480 252228987 /nfs/dbraw/zinc/22/89/87/252228987.db2.gz CGIUWNRMLHPNJR-OUAUKWLOSA-N 0 0 297.355 -1.047 10 0 CAAERN CC[C@H]1C[C@@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408204089 252228992 /nfs/dbraw/zinc/22/89/92/252228992.db2.gz SXGMFMQZNSNBIV-MNOVXSKESA-N 0 0 297.355 -1.046 10 0 CAAERN C[C@H](C(=O)N[C@@]1(CO)CCOC1)N1CCOCC1 ZINC000408208518 252229401 /nfs/dbraw/zinc/22/94/01/252229401.db2.gz WXUFXWFJGGVKLP-ZYHUDNBSSA-N 0 0 258.318 -1.025 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C)C2)CC1 ZINC000408200481 252229429 /nfs/dbraw/zinc/22/94/29/252229429.db2.gz CGIUWNRMLHPNJR-VWYCJHECSA-N 0 0 297.355 -1.047 10 0 CAAERN C[C@H]1C[C@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408203776 252229505 /nfs/dbraw/zinc/22/95/05/252229505.db2.gz RXOOEVUFNQSHGG-UWVGGRQHSA-N 0 0 283.328 -1.436 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N(C)CC(N)=O)[C@H](C)CO1 ZINC000408235838 252229575 /nfs/dbraw/zinc/22/95/75/252229575.db2.gz KMKATGKGJFXERW-HTQZYQBOSA-N 0 0 265.335 -1.243 10 0 CAAERN CNC(=O)N[C@@H]1CCN(CC(=O)N2CCNC(=O)C2)C1 ZINC000408255951 252229691 /nfs/dbraw/zinc/22/96/91/252229691.db2.gz JXAROAJCVAKGHU-SECBINFHSA-N 0 0 283.332 -2.052 10 0 CAAERN CN1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O ZINC000408234020 252229828 /nfs/dbraw/zinc/22/98/28/252229828.db2.gz ARZHBZHWGKNBNB-SECBINFHSA-N 0 0 268.317 -1.558 10 0 CAAERN C[C@H]1CN(S(=O)(=O)N(C)CC(N)=O)[C@@H](C)CO1 ZINC000408235843 252230151 /nfs/dbraw/zinc/23/01/51/252230151.db2.gz KMKATGKGJFXERW-YUMQZZPRSA-N 0 0 265.335 -1.243 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@@H](C)N2CCN(C)CC2)C1 ZINC000408275561 252231718 /nfs/dbraw/zinc/23/17/18/252231718.db2.gz BCFOYMZRMWRESU-SNVBAGLBSA-N 0 0 268.361 -1.031 10 0 CAAERN CN(C)C(=O)CC(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408275437 252232218 /nfs/dbraw/zinc/23/22/18/252232218.db2.gz ZIIGPGXYPFXTQG-UHFFFAOYSA-N 0 0 278.334 -2.188 10 0 CAAERN CC(=O)N1CC(C(=O)N[C@H](C)C(=O)N2CCOCC2)C1 ZINC000408284858 252233058 /nfs/dbraw/zinc/23/30/58/252233058.db2.gz BECMUDCPBJXBJS-SECBINFHSA-N 0 0 283.328 -1.172 10 0 CAAERN C[C@H]1C(=O)NCCCN1C(=O)NCCNS(C)(=O)=O ZINC000408288114 252233391 /nfs/dbraw/zinc/23/33/91/252233391.db2.gz VNXDTNXCOCBNJL-QMMMGPOBSA-N 0 0 292.361 -1.544 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NC[C@H]1CC[C@H](C(N)=O)O1 ZINC000408285642 252233598 /nfs/dbraw/zinc/23/35/98/252233598.db2.gz HCYVBWPALRDHTH-OPRDCNLKSA-N 0 0 298.343 -1.061 10 0 CAAERN CN1CCO[C@@H](CNC(=O)N2C[C@@H](O)C[C@H]2CO)C1 ZINC000408346512 252234431 /nfs/dbraw/zinc/23/44/31/252234431.db2.gz LILJDYVGGKDDPA-DCAQKATOSA-N 0 0 273.333 -1.546 10 0 CAAERN CN(C[C@H](O)CO)C(=O)[C@@H]1OC[C@H]2COCC[C@H]21 ZINC000408354562 252234723 /nfs/dbraw/zinc/23/47/23/252234723.db2.gz LPAGRCQKPSLFLX-LMLFDSFASA-N 0 0 259.302 -1.151 10 0 CAAERN C[C@@H]1CN(C(=O)NCCNS(C)(=O)=O)C[C@H]1CO ZINC000408328709 252234775 /nfs/dbraw/zinc/23/47/75/252234775.db2.gz XESSIVSUDAZQIF-BDAKNGLRSA-N 0 0 279.362 -1.195 10 0 CAAERN CC(=O)N[C@@H]1CCCN(C(=O)CN2CCO[C@H](CO)C2)C1 ZINC000408323447 252234795 /nfs/dbraw/zinc/23/47/95/252234795.db2.gz YSDGVTQTANISBT-OLZOCXBDSA-N 0 0 299.371 -1.193 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CC(CC(N)=O)C1 ZINC000408339172 252235051 /nfs/dbraw/zinc/23/50/51/252235051.db2.gz OEKBRXDKDRZVRT-ZETCQYMHSA-N 0 0 277.346 -1.400 10 0 CAAERN CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000408355857 252235391 /nfs/dbraw/zinc/23/53/91/252235391.db2.gz CCEPCBIHVKPGKW-DTWKUNHWSA-N 0 0 289.357 -1.337 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@@H](OC)[C@H](OC)C1 ZINC000408366241 252236020 /nfs/dbraw/zinc/23/60/20/252236020.db2.gz WFIKHWAULHHRJP-HTQZYQBOSA-N 0 0 266.319 -1.592 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@H](OC)[C@@H](OC)C1 ZINC000408366245 252236040 /nfs/dbraw/zinc/23/60/40/252236040.db2.gz WFIKHWAULHHRJP-YUMQZZPRSA-N 0 0 266.319 -1.592 10 0 CAAERN CN1C[C@@H](NC(=O)N2CCO[C@H](CO)C2)CC1=O ZINC000408357936 252236301 /nfs/dbraw/zinc/23/63/01/252236301.db2.gz YXODXPFAWRYPQR-IUCAKERBSA-N 0 0 257.290 -1.380 10 0 CAAERN CN1C[C@H](NC(=O)N2CCO[C@H](CO)C2)CC1=O ZINC000408357932 252236438 /nfs/dbraw/zinc/23/64/38/252236438.db2.gz YXODXPFAWRYPQR-BDAKNGLRSA-N 0 0 257.290 -1.380 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N[C@@H]1CCCNC1=O ZINC000408355917 252236527 /nfs/dbraw/zinc/23/65/27/252236527.db2.gz VNPTWORRQLBWJD-MRVPVSSYSA-N 0 0 277.346 -1.337 10 0 CAAERN COCC(=O)NC1CN(C(=O)[C@@]2(O)CCSC2)C1 ZINC000408360602 252236657 /nfs/dbraw/zinc/23/66/57/252236657.db2.gz WFFFTZYIXCLVFX-LLVKDONJSA-N 0 0 274.342 -1.172 10 0 CAAERN CO[C@H]1CN(C(=O)CS(=O)(=O)N(C)C)C[C@@H]1OC ZINC000408356365 252236735 /nfs/dbraw/zinc/23/67/35/252236735.db2.gz FDHNFDQQBNKOPH-IUCAKERBSA-N 0 0 280.346 -1.250 10 0 CAAERN CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000408355859 252237116 /nfs/dbraw/zinc/23/71/16/252237116.db2.gz CCEPCBIHVKPGKW-RKDXNWHRSA-N 0 0 289.357 -1.337 10 0 CAAERN CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](CO)C1 ZINC000408371327 252237141 /nfs/dbraw/zinc/23/71/41/252237141.db2.gz AWUJYXYOYSBUIB-VHSXEESVSA-N 0 0 294.373 -1.220 10 0 CAAERN O=C(CN1CCO[C@H](CO)C1)N1CCNC(=O)C1 ZINC000408368174 252237166 /nfs/dbraw/zinc/23/71/66/252237166.db2.gz DBZVLPMXDYBXLL-VIFPVBQESA-N 0 0 257.290 -2.362 10 0 CAAERN CCCNS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408362926 252237191 /nfs/dbraw/zinc/23/71/91/252237191.db2.gz SBAMDWMGBUTHMI-SSDOTTSWSA-N 0 0 251.308 -1.583 10 0 CAAERN COCC(=O)N1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000037506193 533057744 /nfs/dbraw/zinc/05/77/44/533057744.db2.gz IPOACYSENWNCQC-UHFFFAOYSA-N 0 0 282.300 -1.430 10 0 CAAERN COCC(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370838 533058932 /nfs/dbraw/zinc/05/89/32/533058932.db2.gz COZRKDSZKHRGMB-SNVBAGLBSA-N 0 0 271.317 -1.708 10 0 CAAERN COC(=O)[C@H]1CNC(=O)CN1C(=O)[C@@H]1CCC(=O)N1C ZINC000408268800 291907468 /nfs/dbraw/zinc/90/74/68/291907468.db2.gz OWMYFIMNLKBDTG-JGVFFNPUSA-N 0 0 283.284 -1.893 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F ZINC000105358492 256701593 /nfs/dbraw/zinc/70/15/93/256701593.db2.gz ZGYYPTJWJBEXBC-IBLRLFODSA-N 0 0 269.236 -1.003 10 0 CAAERN COCCN(CC(=O)N(C)C)C(=O)[C@@H]1COCCN1 ZINC000088370761 533318779 /nfs/dbraw/zinc/31/87/79/533318779.db2.gz YDRIUZBPAARTRH-JTQLQIEISA-N 0 0 273.333 -1.462 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178652443 533324127 /nfs/dbraw/zinc/32/41/27/533324127.db2.gz YTFAZHNUTFTCFS-RKDXNWHRSA-N 0 0 255.322 -1.841 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000221093266 533407402 /nfs/dbraw/zinc/40/74/02/533407402.db2.gz KPTRJFYSDVGQFM-SECBINFHSA-N 0 0 296.345 -1.581 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000167893910 533408067 /nfs/dbraw/zinc/40/80/67/533408067.db2.gz KPTRJFYSDVGQFM-VIFPVBQESA-N 0 0 296.345 -1.581 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)NC(C)(C)CC(N)=O ZINC000230725268 533408943 /nfs/dbraw/zinc/40/89/43/533408943.db2.gz HTGNBAOQDCSYSY-UHFFFAOYSA-N 0 0 295.361 -1.030 10 0 CAAERN COC(=O)CN(C)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000048584409 533477152 /nfs/dbraw/zinc/47/71/52/533477152.db2.gz NJQMXBXEXGBOGS-SECBINFHSA-N 0 0 271.317 -1.185 10 0 CAAERN C[C@@H](NS(C)(=O)=O)C(=O)NC[C@H]1CN2CCN1CC2 ZINC000178970518 533490905 /nfs/dbraw/zinc/49/09/05/533490905.db2.gz SUIXRDQXDIEVCC-ZJUUUORDSA-N 0 0 290.389 -1.960 10 0 CAAERN COC(=O)CSCCNC(=O)[C@@H]1COCCN1 ZINC000262640577 533579504 /nfs/dbraw/zinc/57/95/04/533579504.db2.gz RHAAURWCVPVWHT-QMMMGPOBSA-N 0 0 262.331 -1.003 10 0 CAAERN COC(=O)CSCCNC(=O)[C@H]1COCCN1 ZINC000262640575 533580672 /nfs/dbraw/zinc/58/06/72/533580672.db2.gz RHAAURWCVPVWHT-MRVPVSSYSA-N 0 0 262.331 -1.003 10 0 CAAERN COC(=O)CS(=O)(=O)[N-][C@H](C[NH3+])C(F)(F)F ZINC000401683509 545623719 /nfs/dbraw/zinc/62/37/19/545623719.db2.gz UQEXMOOABGCXJQ-SCSAIBSYSA-N 0 0 264.225 -1.032 10 0 CAAERN COC(=O)CS(=O)(=O)[N-][C@@H](C[NH3+])C(F)(F)F ZINC000401683506 545624444 /nfs/dbraw/zinc/62/44/44/545624444.db2.gz UQEXMOOABGCXJQ-BYPYZUCNSA-N 0 0 264.225 -1.032 10 0 CAAERN CS(=O)(=O)N(CCO)[C@H]1CCS(=O)(=O)C1 ZINC000076663895 177049837 /nfs/dbraw/zinc/04/98/37/177049837.db2.gz QYACTGVXKNCAQX-ZETCQYMHSA-N 0 0 257.333 -1.573 10 0 CAAERN CCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000253489792 286713933 /nfs/dbraw/zinc/71/39/33/286713933.db2.gz GLDKHCZSFYJVMF-ZJDVBMNYSA-N 0 0 265.331 -1.317 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N(C)C2)C[C@@H](C(N)=O)O1 ZINC000408275552 296836066 /nfs/dbraw/zinc/83/60/66/296836066.db2.gz BAWPOTCHOOBMCS-BBBLOLIVSA-N 0 0 298.343 -1.109 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CCN(C[C@H](C)O)CC1 ZINC000408373559 287007752 /nfs/dbraw/zinc/00/77/52/287007752.db2.gz HBUNBEADJCISCI-DTWKUNHWSA-N 0 0 258.322 -1.432 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172751726 287008384 /nfs/dbraw/zinc/00/83/84/287008384.db2.gz DXZIMSFVHSBBSO-ZJUUUORDSA-N 0 0 270.333 -1.024 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2COCCN2C)C[C@@H](CO)O1 ZINC000408048104 409369344 /nfs/dbraw/zinc/36/93/44/409369344.db2.gz LCUIBLAVRCSDHA-OUAUKWLOSA-N 0 0 258.318 -1.075 10 0 CAAERN COC(=O)[C@@H]1COCCN1C(=O)[C@H]1COCCN1C ZINC000408052707 409373240 /nfs/dbraw/zinc/37/32/40/409373240.db2.gz MBIPIMFKWLRGIG-ZJUUUORDSA-N 0 0 272.301 -1.283 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2CN(C)CCO2)[C@@H]1C(N)=O ZINC000408063491 409375951 /nfs/dbraw/zinc/37/59/51/409375951.db2.gz IZFHEVBPXLAJLG-BBBLOLIVSA-N 0 0 271.317 -1.582 10 0 CAAERN CCN(CC)S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408078766 409378565 /nfs/dbraw/zinc/37/85/65/409378565.db2.gz JPLXVXXJRHMDMB-QMMMGPOBSA-N 0 0 265.335 -1.241 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110360009 409381447 /nfs/dbraw/zinc/38/14/47/409381447.db2.gz PEEQDXQUQQAOAN-DTWKUNHWSA-N 0 0 289.357 -1.337 10 0 CAAERN NS(=O)(=O)N1CCN(c2nccn(C3CC3)c2=O)CC1 ZINC000301979165 409389554 /nfs/dbraw/zinc/38/95/54/409389554.db2.gz ADZKDZWJRYUYKK-UHFFFAOYSA-N 0 0 299.356 -1.096 10 0 CAAERN COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H](C)OC ZINC000408229323 409401172 /nfs/dbraw/zinc/40/11/72/409401172.db2.gz PYXVHZWARZBUJZ-JGVFFNPUSA-N 0 0 279.314 -1.180 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@H]1CC(F)(F)CN1 ZINC000662639822 409333521 /nfs/dbraw/zinc/33/35/21/409333521.db2.gz LMCPMHPGCBKXJK-BWZBUEFSSA-N 0 0 298.311 -1.088 10 0 CAAERN C[C@H]1CN(CCN2CCCS2(=O)=O)C[C@H](C(N)=O)O1 ZINC000625740947 409340533 /nfs/dbraw/zinc/34/05/33/409340533.db2.gz LPHAGRGOJRLUMV-VHSXEESVSA-N 0 0 291.373 -1.404 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(CCS(=O)(=O)N(C)C)C1 ZINC000352377064 409343316 /nfs/dbraw/zinc/34/33/16/409343316.db2.gz WOKOOOCRPIBHIO-NXEZZACHSA-N 0 0 266.363 -1.041 10 0 CAAERN Cn1cc(N2CCN(C(=O)[C@@H]3COCCN3)CC2=O)cn1 ZINC000237692183 409344826 /nfs/dbraw/zinc/34/48/26/409344826.db2.gz VQFSFPUPXLFYML-NSHDSACASA-N 0 0 293.327 -1.416 10 0 CAAERN Cn1cc(N2CCN(C(=O)[C@H]3COCCN3)CC2=O)cn1 ZINC000237692807 409344869 /nfs/dbraw/zinc/34/48/69/409344869.db2.gz VQFSFPUPXLFYML-LLVKDONJSA-N 0 0 293.327 -1.416 10 0 CAAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)N1CCOCC1 ZINC000237576249 409344886 /nfs/dbraw/zinc/34/48/86/409344886.db2.gz NVNWSNODFZLIIH-QWRGUYRKSA-N 0 0 257.334 -1.188 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2CCN(C)C(=O)C2)C1 ZINC000345498108 409356669 /nfs/dbraw/zinc/35/66/69/409356669.db2.gz CUAUBBGUYXGYBH-WDEREUQCSA-N 0 0 285.344 -1.631 10 0 CAAERN Nc1n[nH]cc1[C@@H]1COCCCN1S(N)(=O)=O ZINC000616652875 409414645 /nfs/dbraw/zinc/41/46/45/409414645.db2.gz QJXCIZCWLFRBNW-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN CN(CCCNC(=O)[C@H]1COCCN1)S(C)(=O)=O ZINC000647982856 409424839 /nfs/dbraw/zinc/42/48/39/409424839.db2.gz YVHXXHPYJMKDLC-SECBINFHSA-N 0 0 279.362 -1.628 10 0 CAAERN CO[C@H]1C[C@H](CO)N(C(=O)CN2CCCS2(=O)=O)C1 ZINC000345467858 409426507 /nfs/dbraw/zinc/42/65/07/409426507.db2.gz HOEJIMAXYLFWAW-ZJUUUORDSA-N 0 0 292.357 -1.370 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)CS(=O)(=O)N(C)C)C1 ZINC000345466650 409427387 /nfs/dbraw/zinc/42/73/87/409427387.db2.gz FYVBXXJDZQBQTM-RKDXNWHRSA-N 0 0 280.346 -1.514 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CS(=O)(=O)N(C)C)C1 ZINC000345466649 409427911 /nfs/dbraw/zinc/42/79/11/409427911.db2.gz FYVBXXJDZQBQTM-IUCAKERBSA-N 0 0 280.346 -1.514 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H](C)NS(C)(=O)=O)C1 ZINC000345495158 409441319 /nfs/dbraw/zinc/44/13/19/409441319.db2.gz ZFTWCPRYOUDSBS-HRDYMLBCSA-N 0 0 280.346 -1.468 10 0 CAAERN CN1CCO[C@H]2CN(C(=O)C(=O)NC3CC3)C[C@@H]21 ZINC000349266946 409441383 /nfs/dbraw/zinc/44/13/83/409441383.db2.gz MCEYTXHVQJJORA-UWVGGRQHSA-N 0 0 253.302 -1.194 10 0 CAAERN NC(=O)C[C@H](N)C(=O)N1CCO[C@H](C(F)(F)F)C1 ZINC000648088542 409457592 /nfs/dbraw/zinc/45/75/92/409457592.db2.gz PTCXZFIFDTVLNB-WDSKDSINSA-N 0 0 269.223 -1.021 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)N1CCO[C@@H](C(F)(F)F)C1 ZINC000648088540 409457817 /nfs/dbraw/zinc/45/78/17/409457817.db2.gz PTCXZFIFDTVLNB-PHDIDXHHSA-N 0 0 269.223 -1.021 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)N[C@@H]2CCOC2)C1 ZINC000336791274 409477657 /nfs/dbraw/zinc/47/76/57/409477657.db2.gz MZMIWQHAPGXDLM-KCJUWKMLSA-N 0 0 257.290 -1.203 10 0 CAAERN NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000646254511 409487379 /nfs/dbraw/zinc/48/73/79/409487379.db2.gz WIGVQCYATJLANP-RQJHMYQMSA-N 0 0 283.300 -1.127 10 0 CAAERN CC(C)(C)[C@H](O)CNC(=O)CN1CCNCC1=O ZINC000646239662 409487394 /nfs/dbraw/zinc/48/73/94/409487394.db2.gz FFGUYIKIGUBMRH-SECBINFHSA-N 0 0 257.334 -1.059 10 0 CAAERN CC(=O)N1CC(C(=O)N2CCO[C@H](C)[C@H]2C(N)=O)C1 ZINC000285669869 409495620 /nfs/dbraw/zinc/49/56/20/409495620.db2.gz YHFZRAKGXFDBEU-XCBNKYQSSA-N 0 0 269.301 -1.434 10 0 CAAERN C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039833022 409512289 /nfs/dbraw/zinc/51/22/89/409512289.db2.gz YQHZVYJAGWMHES-ZLUOBGJFSA-N 0 0 263.250 -3.628 10 0 CAAERN O=Cc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1 ZINC000059861651 409512339 /nfs/dbraw/zinc/51/23/39/409512339.db2.gz NXMDETQZWAXQAU-RMPHRYRLSA-N 0 0 288.252 -1.591 10 0 CAAERN O=c1ccn([C@@H]2[C@@H](O)[C@@H](CO)O[C@@H]2CO)c(=O)[nH]1 ZINC000095949868 409512345 /nfs/dbraw/zinc/51/23/45/409512345.db2.gz NRJXZPWFUZOPTM-YGBUUZGLSA-N 0 0 258.230 -2.809 10 0 CAAERN O=C(Nc1ncc[nH]1)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000095845501 409512447 /nfs/dbraw/zinc/51/24/47/409512447.db2.gz ZDXASBROHVMKGK-GBNDHIKLSA-N 0 0 259.218 -2.181 10 0 CAAERN CN(C)S(=O)(=O)CCCN1CCOC[C@@H]1CO ZINC000661562511 409585870 /nfs/dbraw/zinc/58/58/70/409585870.db2.gz CTPXFPSAFGZNHZ-JTQLQIEISA-N 0 0 266.363 -1.039 10 0 CAAERN Nc1cc([C@H]2CN(S(N)(=O)=O)CCCO2)[nH]n1 ZINC000616658770 409748947 /nfs/dbraw/zinc/74/89/47/409748947.db2.gz LXZGTUVYDHYKEM-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@@H]2CNCCN2S(N)(=O)=O)ccn1 ZINC000616600180 409749057 /nfs/dbraw/zinc/74/90/57/409749057.db2.gz AIDQIOYMSCVPQA-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN Nc1nc2ncc(C[C@@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 ZINC000584625027 409750831 /nfs/dbraw/zinc/75/08/31/409750831.db2.gz UIPBRASDGTZNBI-RITPCOANSA-N 0 0 267.245 -2.036 10 0 CAAERN Nc1n[nH]cc1[C@@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616665878 409751242 /nfs/dbraw/zinc/75/12/42/409751242.db2.gz AYSWBKLWNYDAPK-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1n[nH]cc1[C@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616591983 409751728 /nfs/dbraw/zinc/75/17/28/409751728.db2.gz AYSWBKLWNYDAPK-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Cc1nc(NC(=O)N[C@H]2COC[C@H]2n2ccnn2)nn1C ZINC000333239578 409716899 /nfs/dbraw/zinc/71/68/99/409716899.db2.gz AQDMUWFRGDSALV-DTWKUNHWSA-N 0 0 292.303 -0.523 10 0 CAAERN Cn1c(N[C@@H]2CCCNC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000408374340 409719353 /nfs/dbraw/zinc/71/93/53/409719353.db2.gz ORIWIMKYVPWFNG-ZCFIWIBFSA-N 0 0 292.299 -0.937 10 0 CAAERN C[C@@H](O)[C@H]1O[C@H](n2c(=O)cc[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000095933134 287115972 /nfs/dbraw/zinc/11/59/72/287115972.db2.gz APXODBGQMDSNDW-MRCFXUCSSA-N 0 0 258.230 -2.463 10 0 CAAERN C[C@@H](O)C1=C[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000003802230 169913823 /nfs/dbraw/zinc/91/38/23/169913823.db2.gz CDKUWLLYHVOVCD-PXMQNUKVSA-N 0 0 277.284 -1.008 10 0 CAAERN Nc1nc2c(nnn2[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(N)n1 ZINC000005012267 170055439 /nfs/dbraw/zinc/05/54/39/170055439.db2.gz XANFJHGCOJYBCQ-PFFCINGUSA-N 0 0 281.276 -2.339 10 0 CAAERN O=c1n(CO)c2c(n1CO)n(CO)c(=O)[nH]c2=O ZINC000005132061 170069684 /nfs/dbraw/zinc/06/96/84/170069684.db2.gz UGWISHQXXOYFNF-UHFFFAOYSA-N 0 0 258.190 -3.498 10 0 CAAERN COC(=O)[C@H](O)[C@H](O)Cn1cnc2c1ncnc2N ZINC000005141053 170070479 /nfs/dbraw/zinc/07/04/79/170070479.db2.gz DQSWNDKQONYEFS-IYSWYEEDSA-N 0 0 267.245 -1.697 10 0 CAAERN C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000005158029 170071790 /nfs/dbraw/zinc/07/17/90/170071790.db2.gz YAAQOXBNCODRSI-DJLDLDEBSA-N 0 0 254.242 -1.180 10 0 CAAERN Nc1ncnc2c1nnn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000005163029 170072527 /nfs/dbraw/zinc/07/25/27/170072527.db2.gz OAUKGFJQZRGECT-ICKFSKTQSA-N 0 0 268.233 -2.585 10 0 CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1 ZINC000005226668 170077450 /nfs/dbraw/zinc/07/74/50/170077450.db2.gz GFDUSNQQMOENLR-SFKDOBOXSA-N 0 0 284.268 -1.054 10 0 in-vitro CAAERN [NH3+][C@H](CCS(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005410806 170095784 /nfs/dbraw/zinc/09/57/84/170095784.db2.gz CMACTJDDABKNPX-PHDIDXHHSA-N 0 0 268.291 -1.995 10 0 endogenous,in-man CAAERN [NH3+][C@H](CCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005410797 170095826 /nfs/dbraw/zinc/09/58/26/170095826.db2.gz CMACTJDDABKNPX-OLQVQODUSA-N 0 0 268.291 -1.995 10 0 endogenous,in-man CAAERN [NH3+][C@@H](CCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005410794 170096143 /nfs/dbraw/zinc/09/61/43/170096143.db2.gz CMACTJDDABKNPX-WDSKDSINSA-N 0 0 268.291 -1.995 10 0 endogenous,in-man CAAERN [NH3+][C@@H](CCS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000005426063 170098210 /nfs/dbraw/zinc/09/82/10/170098210.db2.gz GNTASKLHBZGIEA-ZETCQYMHSA-N 0 0 252.292 -1.550 10 0 CAAERN CCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005511711 170106296 /nfs/dbraw/zinc/10/62/96/170106296.db2.gz WMZPVFOBKVXTGO-CHWFTXMASA-N 0 0 279.333 -1.881 10 0 CAAERN Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O ZINC000005541280 170110889 /nfs/dbraw/zinc/11/08/89/170110889.db2.gz GBBJCSTXCAQSSJ-SZACMFPPSA-N 0 0 260.221 -1.566 10 0 CAAERN O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000005847806 170146968 /nfs/dbraw/zinc/14/69/68/170146968.db2.gz BHZMHPRIYUPDCT-BQWZOORQSA-N 0 0 263.246 -3.309 10 0 in-vivo CAAERN CC[C@@H](C[C@H]1NCC(=O)NC1=O)N1CC(=O)NC(=O)C1 ZINC000005923050 170155764 /nfs/dbraw/zinc/15/57/64/170155764.db2.gz SVZSDPBDFJYHRY-JGVFFNPUSA-N 0 0 282.300 -2.272 10 0 CAAERN CC[C@H](C[C@@H]1NCC(=O)NC1=O)N1CC(=O)NC(=O)C1 ZINC000005925779 170156383 /nfs/dbraw/zinc/15/63/83/170156383.db2.gz SVZSDPBDFJYHRY-SFYZADRCSA-N 0 0 282.300 -2.272 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000005956148 170161969 /nfs/dbraw/zinc/16/19/69/170161969.db2.gz SWFJAJRDLUUIOA-IBCQBUCCSA-N 0 0 274.248 -1.312 10 0 CAAERN NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1 ZINC000006091415 170175312 /nfs/dbraw/zinc/17/53/12/170175312.db2.gz FVRDYQYEVDDKCR-XZBKPIIZSA-N 0 0 260.271 -1.604 10 0 in-vitro CAAERN Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)[C@@H]2CO)c(=O)[nH]1 ZINC000006119307 170177717 /nfs/dbraw/zinc/17/77/17/170177717.db2.gz GWFOVSGRNGAGDL-LYFYHCNISA-N 0 0 265.273 -1.136 10 0 in-vitro CAAERN Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@@H]2CO)c(=O)[nH]1 ZINC000006119306 170177849 /nfs/dbraw/zinc/17/78/49/170177849.db2.gz GWFOVSGRNGAGDL-DSYKOEDSSA-N 0 0 265.273 -1.136 10 0 in-vitro CAAERN COC(=O)CNc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000006188069 170181724 /nfs/dbraw/zinc/18/17/24/170181724.db2.gz QKCONDSXUDVFAX-UHFFFAOYSA-N 0 0 267.245 -1.455 10 0 CAAERN CNC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1 ZINC000006516562 170208978 /nfs/dbraw/zinc/20/89/78/170208978.db2.gz FFGFBLBFPCRALE-UHFFFAOYSA-N 0 0 257.275 -1.100 10 0 CAAERN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]1 ZINC000006585361 170216459 /nfs/dbraw/zinc/21/64/59/170216459.db2.gz UXUZARPLRQRNNX-AOTGGKNNSA-N 0 0 285.235 -1.710 10 0 CAAERN O=S1(=O)C=C[C@H](NC(=S)N(CCO)CCO)C1 ZINC000006613656 170219359 /nfs/dbraw/zinc/21/93/59/170219359.db2.gz SDOKYGFVKOQPCH-QMMMGPOBSA-N 0 0 280.371 -1.542 10 0 CAAERN C[C@H](O)[C@@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 ZINC000008602624 170342582 /nfs/dbraw/zinc/34/25/82/170342582.db2.gz QSVZLFABRHDXRR-KRNXVWKMSA-N 0 0 267.245 -1.930 10 0 CAAERN OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000008681408 170345079 /nfs/dbraw/zinc/34/50/79/170345079.db2.gz BJRNKVDFDLYUGJ-MJDLHHQISA-N 0 0 272.253 -1.429 10 0 CAAERN Nc1ncnc2c1ncn2[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013521786 170558266 /nfs/dbraw/zinc/55/82/66/170558266.db2.gz BNZYRKVSCLSXSJ-ICQCTTRCSA-N 0 0 297.271 -2.834 10 0 CAAERN C[C@@H](O)CN1CN(C[C@@H](C)O)CN(C[C@@H](C)O)C1 ZINC000019318810 170774134 /nfs/dbraw/zinc/77/41/34/170774134.db2.gz QUGSRMKLRLHUHU-IJLUTSLNSA-N 0 0 261.366 -1.079 10 0 CAAERN S=C1NCN(CCN2CNC(=S)NC2)CN1 ZINC000020160796 171040201 /nfs/dbraw/zinc/04/02/01/171040201.db2.gz NVCVVLRBGPQFSO-UHFFFAOYSA-N 0 0 260.392 -1.624 10 0 CAAERN CS(=O)(=O)CC[C@@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000020294847 171135215 /nfs/dbraw/zinc/13/52/15/171135215.db2.gz AWZJISZHDSZBNZ-SFYZADRCSA-N 0 0 277.346 -1.775 10 0 CAAERN O=c1ccn([C@H]2O[C@@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000021304204 171302108 /nfs/dbraw/zinc/30/21/08/171302108.db2.gz CTODIORMSGGKCS-ZHPGDHFHSA-N 0 0 290.247 -2.124 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000022050875 171350813 /nfs/dbraw/zinc/35/08/13/171350813.db2.gz MYEUFSLWFIOAGY-YBXAARCKSA-N 0 0 284.264 -1.470 10 0 in-vitro CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000022050879 171350904 /nfs/dbraw/zinc/35/09/04/171350904.db2.gz MYEUFSLWFIOAGY-KKJSVHSVSA-N 0 0 284.264 -1.470 10 0 in-vitro CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Cl ZINC000022054383 171351287 /nfs/dbraw/zinc/35/12/87/171351287.db2.gz LOFVQBRIYOQFDZ-FZGKIIIMSA-N 0 0 277.664 -1.910 10 0 in-vitro CAAERN Cn1c(N)c(CN2CCOCC2)c(=O)n(C)c1=O ZINC000022213337 171374415 /nfs/dbraw/zinc/37/44/15/171374415.db2.gz XQSJELSPITZYIX-UHFFFAOYSA-N 0 0 254.290 -1.502 10 0 CAAERN CC(C)CNC(=O)NC(=O)COC(=O)Cn1cnnn1 ZINC000022677822 171395985 /nfs/dbraw/zinc/39/59/85/171395985.db2.gz SZVRZQMRDZDARR-UHFFFAOYSA-N 0 0 284.276 -1.302 10 0 CAAERN C[C@]1(O)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1O ZINC000033650331 171816859 /nfs/dbraw/zinc/81/68/59/171816859.db2.gz RKEITGVZZHXKON-FZCTVIHWSA-N 0 0 276.245 -2.720 10 0 endogenous,in-man CAAERN NC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000034254323 171835738 /nfs/dbraw/zinc/83/57/38/171835738.db2.gz YMJWCYLPMHAALV-RWOPYEJCSA-N 0 0 253.280 -3.876 10 0 CAAERN COCCNC(=O)NC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000035083021 171968879 /nfs/dbraw/zinc/96/88/79/171968879.db2.gz MJCDZXBVWZLYPF-LURJTMIESA-N 0 0 279.318 -1.396 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035132745 171998377 /nfs/dbraw/zinc/99/83/77/171998377.db2.gz DQKVLIPGRPETCH-SSDOTTSWSA-N 0 0 252.274 -1.024 10 0 CAAERN O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC[C@H](CO)C1 ZINC000035150135 172012894 /nfs/dbraw/zinc/01/28/94/172012894.db2.gz LRRFRNNXFQZJAS-ZETCQYMHSA-N 0 0 253.258 -1.092 10 0 CAAERN CC[C@@]1(C)NC(=O)N(CC(=O)NCC(=O)OC)C1=O ZINC000035153761 172016158 /nfs/dbraw/zinc/01/61/58/172016158.db2.gz YFAFUQFBWKDOOO-LLVKDONJSA-N 0 0 271.273 -1.004 10 0 CAAERN CCCn1nc(C(=O)N[C@@H](CO)C(=O)OC)ccc1=O ZINC000035162531 172022744 /nfs/dbraw/zinc/02/27/44/172022744.db2.gz LPSKOPYMWANKFW-VIFPVBQESA-N 0 0 283.284 -1.083 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@H](NC(N)=O)C(C)C ZINC000035162504 172022758 /nfs/dbraw/zinc/02/27/58/172022758.db2.gz KXBHDELGXJORLT-RNFRBKRXSA-N 0 0 261.278 -1.671 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@@H](CCSC)NC(N)=O ZINC000035162517 172022840 /nfs/dbraw/zinc/02/28/40/172022840.db2.gz VTNOBRFSIHUHMP-RNFRBKRXSA-N 0 0 293.345 -1.574 10 0 CAAERN CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000035162513 172022854 /nfs/dbraw/zinc/02/28/54/172022854.db2.gz CTWDZMPEEDFSDR-GJMOJQLCSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN(C(C)=O)C1 ZINC000035162766 172023298 /nfs/dbraw/zinc/02/32/98/172023298.db2.gz GGCDOLXJCGMBOC-ZJUUUORDSA-N 0 0 272.301 -1.105 10 0 CAAERN COC(=O)C1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1 ZINC000035165194 172026233 /nfs/dbraw/zinc/02/62/33/172026233.db2.gz PCILPEAOBZSEIN-UHFFFAOYSA-N 0 0 295.295 -1.052 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)Cn1c(C)csc1=O ZINC000035165436 172026777 /nfs/dbraw/zinc/02/67/77/172026777.db2.gz DVFNULLOOJYGQN-SSDOTTSWSA-N 0 0 274.298 -1.132 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1cnc2n(c1=O)CCS2 ZINC000035165478 172027055 /nfs/dbraw/zinc/02/70/55/172027055.db2.gz CJTIQQYQZVEXKN-SSDOTTSWSA-N 0 0 299.308 -1.387 10 0 CAAERN COC(=O)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(C)C ZINC000035175617 172028428 /nfs/dbraw/zinc/02/84/28/172028428.db2.gz CAZXDSQNVWPHSU-ZETCQYMHSA-N 0 0 269.257 -1.009 10 0 CAAERN O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(CCO)CC1 ZINC000035186859 172041452 /nfs/dbraw/zinc/04/14/52/172041452.db2.gz BUBPYWAJWPJPOA-UHFFFAOYSA-N 0 0 268.273 -1.774 10 0 CAAERN O=C(C=C1CC(=O)NC(=O)N1)N1CCC[C@@H](O)C1 ZINC000035187163 172041983 /nfs/dbraw/zinc/04/19/83/172041983.db2.gz GRMSMHHPBRUOLU-MRVPVSSYSA-N 0 0 253.258 -1.411 10 0 CAAERN O=C(C=C1CC(=O)NC(=O)N1)N1CCC[C@H](O)C1 ZINC000035187162 172042062 /nfs/dbraw/zinc/04/20/62/172042062.db2.gz GRMSMHHPBRUOLU-QMMMGPOBSA-N 0 0 253.258 -1.411 10 0 CAAERN NC(=O)CSCCC(=O)N1CCN(CCO)CC1 ZINC000035200015 172045223 /nfs/dbraw/zinc/04/52/23/172045223.db2.gz PXIFRKZMKXDJPO-UHFFFAOYSA-N 0 0 275.374 -1.269 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)C=C1CC(=O)NC(=O)N1 ZINC000035219623 172060591 /nfs/dbraw/zinc/06/05/91/172060591.db2.gz DQPAXEHYLBEGFT-LURJTMIESA-N 0 0 271.229 -2.744 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)C=C1CC(=O)NC(=O)N1 ZINC000035219622 172060595 /nfs/dbraw/zinc/06/05/95/172060595.db2.gz DQPAXEHYLBEGFT-ZCFIWIBFSA-N 0 0 271.229 -2.744 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)CSC[C@H]([NH3+])C(=O)[O-])C1 ZINC000035296438 172109014 /nfs/dbraw/zinc/10/90/14/172109014.db2.gz JOFNTZLSBHEEHE-YUMQZZPRSA-N 0 0 289.357 -1.145 10 0 CAAERN Nc1cnn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000035320964 172123970 /nfs/dbraw/zinc/12/39/70/172123970.db2.gz BXODQEMWEDVLID-MRVPVSSYSA-N 0 0 258.303 -1.231 10 0 CAAERN COC(=O)[C@H](NC(=O)C(=O)NCC(N)=S)C(C)C ZINC000035346719 172139608 /nfs/dbraw/zinc/13/96/08/172139608.db2.gz HTIHRNLYBFTINC-SSDOTTSWSA-N 0 0 275.330 -1.298 10 0 CAAERN O=C([O-])CC[NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000035386492 172168876 /nfs/dbraw/zinc/16/88/76/172168876.db2.gz NLQNAUXLGYTUFP-SSDOTTSWSA-N 0 0 264.303 -1.646 10 0 CAAERN CC(C)[C@@H]([NH2+]CCS(=O)(=O)CCC(N)=O)C(=O)[O-] ZINC000035406374 172176904 /nfs/dbraw/zinc/17/69/04/172176904.db2.gz NKPIIYNWTHIBKW-SECBINFHSA-N 0 0 280.346 -1.025 10 0 CAAERN CC(C)[C@H]([NH2+]CCS(=O)(=O)CCC(N)=O)C(=O)[O-] ZINC000035406372 172177101 /nfs/dbraw/zinc/17/71/01/172177101.db2.gz NKPIIYNWTHIBKW-VIFPVBQESA-N 0 0 280.346 -1.025 10 0 CAAERN O=C([O-])CCC[NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000035422565 172190991 /nfs/dbraw/zinc/19/09/91/172190991.db2.gz VWCDLMQAMFLTTL-MRVPVSSYSA-N 0 0 278.330 -1.256 10 0 CAAERN COC(=O)[C@@H]1CCCN1C(=O)C(=O)NCC(N)=S ZINC000035423669 172192019 /nfs/dbraw/zinc/19/20/19/172192019.db2.gz ADQPETMKYGLMKW-LURJTMIESA-N 0 0 273.314 -1.447 10 0 CAAERN COC(=O)[C@H]1CCCN1C(=O)C(=O)NCC(N)=S ZINC000035423671 172192077 /nfs/dbraw/zinc/19/20/77/172192077.db2.gz ADQPETMKYGLMKW-ZCFIWIBFSA-N 0 0 273.314 -1.447 10 0 CAAERN CCOC(=O)C1CCN(S(=O)(=O)NN)CC1 ZINC000035431126 172199892 /nfs/dbraw/zinc/19/98/92/172199892.db2.gz HAVDIDLPMBRNJI-UHFFFAOYSA-N 0 0 251.308 -1.030 10 0 CAAERN CNS(=O)(=O)c1ccc(S(=O)(=O)NN)cc1 ZINC000035431142 172199991 /nfs/dbraw/zinc/19/99/91/172199991.db2.gz BZWCVFRSAWELRO-UHFFFAOYSA-N 0 0 265.316 -1.253 10 0 CAAERN CCOC(=O)[C@H]1CCCN(S(=O)(=O)NN)C1 ZINC000035431124 172200042 /nfs/dbraw/zinc/20/00/42/172200042.db2.gz GSUXHDXSVXNSGT-ZETCQYMHSA-N 0 0 251.308 -1.030 10 0 CAAERN O=C(CCS(=O)(=O)N1CCOCC1)NCCCO ZINC000035607178 172293242 /nfs/dbraw/zinc/29/32/42/172293242.db2.gz FIPXCUIOEYMQSC-UHFFFAOYSA-N 0 0 280.346 -1.463 10 0 CAAERN C[C@H](O)CNC(=O)CCS(=O)(=O)N1CCOCC1 ZINC000035609309 172294223 /nfs/dbraw/zinc/29/42/23/172294223.db2.gz JISXHMYCDRKGMW-VIFPVBQESA-N 0 0 280.346 -1.465 10 0 CAAERN NS(=O)(=O)c1cccc(S(=O)(=O)NCCCO)c1 ZINC000035609894 172295366 /nfs/dbraw/zinc/29/53/66/172295366.db2.gz IESYOTSHOLRRFZ-UHFFFAOYSA-N 0 0 294.354 -1.005 10 0 CAAERN CC[C@H](CO)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035610135 172295833 /nfs/dbraw/zinc/29/58/33/172295833.db2.gz PPWFJFGBJIJGOA-HTQZYQBOSA-N 0 0 271.360 -1.136 10 0 CAAERN O=c1[nH]cc(S(=O)(=O)N2CCC(O)CC2)c(=O)[nH]1 ZINC000035612109 172298993 /nfs/dbraw/zinc/29/89/93/172298993.db2.gz RRRALKKMUGVLIO-UHFFFAOYSA-N 0 0 275.286 -1.791 10 0 CAAERN O=C([O-])C[NH+]1CCN(C(=O)CN2CSCC2=O)CC1 ZINC000035679961 172350427 /nfs/dbraw/zinc/35/04/27/172350427.db2.gz CRPTXQNGMYZOOU-UHFFFAOYSA-N 0 0 287.341 -1.252 10 0 CAAERN COC(=O)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680519 172351727 /nfs/dbraw/zinc/35/17/27/172351727.db2.gz YYGNGXWLDVTTSR-UHFFFAOYSA-N 0 0 259.262 -1.429 10 0 CAAERN NC(=O)NC(=O)CCN1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687157 172354244 /nfs/dbraw/zinc/35/42/44/172354244.db2.gz LOXUNBHYSBZWFQ-UHFFFAOYSA-N 0 0 272.305 -1.336 10 0 CAAERN NC(=O)NC(=O)CN1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687333 172355161 /nfs/dbraw/zinc/35/51/61/172355161.db2.gz PRZAMDGBGWTAQW-UHFFFAOYSA-N 0 0 258.278 -1.726 10 0 CAAERN NC(=O)CN(CC(N)=O)S(=O)(=O)c1cccc(N)c1 ZINC000036375590 172626497 /nfs/dbraw/zinc/62/64/97/172626497.db2.gz ULDACUNINIPFSQ-UHFFFAOYSA-N 0 0 286.313 -1.770 10 0 CAAERN Nc1cc(S(=O)(=O)NCCS(N)(=O)=O)ccc1F ZINC000036744611 172672065 /nfs/dbraw/zinc/67/20/65/172672065.db2.gz VDQMOMDGOSJMRT-UHFFFAOYSA-N 0 0 297.333 -1.025 10 0 CAAERN NC(=S)CNC(=O)C(=O)NC1CCC(O)CC1 ZINC000037243899 173058534 /nfs/dbraw/zinc/05/85/34/173058534.db2.gz BZKAWGRZFBDHIF-UHFFFAOYSA-N 0 0 259.331 -1.192 10 0 CAAERN NC(=S)CNC(=O)C(=O)N1CCC(CO)CC1 ZINC000037244650 173059598 /nfs/dbraw/zinc/05/95/98/173059598.db2.gz ULNADMWUIMKJJW-UHFFFAOYSA-N 0 0 259.331 -1.380 10 0 CAAERN CN(CC(N)=O)c1ccc(S(N)(=O)=O)cc1N ZINC000037268679 173080541 /nfs/dbraw/zinc/08/05/41/173080541.db2.gz ZIZTXKPGKNIWNN-UHFFFAOYSA-N 0 0 258.303 -1.162 10 0 CAAERN CN1C(=O)C[C@@H](N2CC[NH+](CC(=O)[O-])CC2)C1=O ZINC000037412205 173189083 /nfs/dbraw/zinc/18/90/83/173189083.db2.gz MBVZAFHHZGWKQM-MRVPVSSYSA-N 0 0 255.274 -1.554 10 0 CAAERN CCCNC(=O)CNS(=O)(=O)c1cn(C)nc1N ZINC000037559428 173269835 /nfs/dbraw/zinc/26/98/35/173269835.db2.gz OFGRANMQCQPFLF-UHFFFAOYSA-N 0 0 275.334 -1.193 10 0 CAAERN CCN(CC(=O)NC)S(=O)(=O)c1cn(C)nc1N ZINC000037559498 173270323 /nfs/dbraw/zinc/27/03/23/173270323.db2.gz PRAWNOMKOJDTLD-UHFFFAOYSA-N 0 0 275.334 -1.241 10 0 CAAERN Nc1n[nH]cc1S(=O)(=O)N1CCS(=O)(=O)CC1 ZINC000037559715 173270631 /nfs/dbraw/zinc/27/06/31/173270631.db2.gz GBXYXLCMUBSVKA-UHFFFAOYSA-N 0 0 280.331 -1.589 10 0 CAAERN C[C@H](NS(=O)(=O)c1cn(C)nc1N)C(=O)N(C)C ZINC000037559630 173270694 /nfs/dbraw/zinc/27/06/94/173270694.db2.gz LPKHBMHXUVZWSW-LURJTMIESA-N 0 0 275.334 -1.243 10 0 CAAERN O=S(=O)(c1cn[nH]c1)N1CCN(CCO)CC1 ZINC000037744791 173666357 /nfs/dbraw/zinc/66/63/57/173666357.db2.gz RYORWBVCHUEPFI-UHFFFAOYSA-N 0 0 260.319 -1.292 10 0 CAAERN C[N@@H+]1CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C1 ZINC000037758506 173684334 /nfs/dbraw/zinc/68/43/34/173684334.db2.gz VRIYVRCPQSZPDN-SFYZADRCSA-N 0 0 257.290 -1.227 10 0 CAAERN CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)CC(N)=O ZINC000037810861 173755400 /nfs/dbraw/zinc/75/54/00/173755400.db2.gz KNONMFUJJOECRM-YUMQZZPRSA-N 0 0 256.306 -1.684 10 0 CAAERN CCC[N@H+](CC(=O)[O-])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038022159 174003075 /nfs/dbraw/zinc/00/30/75/174003075.db2.gz MJQFTVBKANIFLD-SFYZADRCSA-N 0 0 251.304 -1.059 10 0 CAAERN Cc1noc(CNc2c(N)n(C)c(=O)[nH]c2=O)n1 ZINC000038035075 174033147 /nfs/dbraw/zinc/03/31/47/174033147.db2.gz FZGLEXWLYXYJPB-UHFFFAOYSA-N 0 0 252.234 -1.041 10 0 CAAERN CS(=O)(=O)CCCNC(=O)C1=NNC(=O)CC1 ZINC000038048482 174059214 /nfs/dbraw/zinc/05/92/14/174059214.db2.gz VLADLSAHBRGYJZ-UHFFFAOYSA-N 0 0 261.303 -1.197 10 0 CAAERN Cn1cc(S(=O)(=O)NC[C@H]2COCCO2)c(N)n1 ZINC000038062542 174073782 /nfs/dbraw/zinc/07/37/82/174073782.db2.gz XWDQFOMIFOPJHK-ZETCQYMHSA-N 0 0 276.318 -1.304 10 0 CAAERN Nc1n[nH]cc1S(=O)(=O)NC[C@@H]1COCCO1 ZINC000038062539 174074065 /nfs/dbraw/zinc/07/40/65/174074065.db2.gz AJSZXOBRZNXMOV-ZCFIWIBFSA-N 0 0 262.291 -1.314 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000038083656 174093548 /nfs/dbraw/zinc/09/35/48/174093548.db2.gz GSBFDUKUZFAKHG-NKWVEPMBSA-N 0 0 263.319 -2.260 10 0 CAAERN NC(=O)C[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083659 174093606 /nfs/dbraw/zinc/09/36/06/174093606.db2.gz GSBFDUKUZFAKHG-RQJHMYQMSA-N 0 0 263.319 -2.260 10 0 CAAERN CCCN(CC(=O)NC)C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000038101049 174116062 /nfs/dbraw/zinc/11/60/62/174116062.db2.gz WNENZZUSPYIBRN-VIFPVBQESA-N 0 0 293.389 -1.267 10 0 CAAERN CCC(=O)N1CCCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000038101557 174117320 /nfs/dbraw/zinc/11/73/20/174117320.db2.gz SQHDKWHKAMACPA-VIFPVBQESA-N 0 0 270.333 -1.340 10 0 CAAERN COC(=O)N1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000038101775 174117964 /nfs/dbraw/zinc/11/79/64/174117964.db2.gz YTMPMJYZWPNYHB-SSDOTTSWSA-N 0 0 258.278 -1.900 10 0 CAAERN Nc1nc2n(ccn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 ZINC000038600063 174149151 /nfs/dbraw/zinc/14/91/51/174149151.db2.gz ZQUTYCUKRGSIGL-JRTVQGFMSA-N 0 0 283.244 -2.915 10 0 in-vitro CAAERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000039809265 174173076 /nfs/dbraw/zinc/17/30/76/174173076.db2.gz LAYSXAOGWHKNED-XPUUQOCRSA-N 0 0 261.278 -2.352 10 0 CAAERN O=CN1CCN(C(=O)N[C@@H]2C=CS(=O)(=O)C2)CC1 ZINC000040166478 174198246 /nfs/dbraw/zinc/19/82/46/174198246.db2.gz VMWJAOAMQULSEM-SECBINFHSA-N 0 0 273.314 -1.219 10 0 CAAERN O=CN1CCN(C(=S)N[C@H]2C=CS(=O)(=O)C2)CC1 ZINC000040166479 174198265 /nfs/dbraw/zinc/19/82/65/174198265.db2.gz NIVCSOQRFPQMKX-VIFPVBQESA-N 0 0 289.382 -1.054 10 0 CAAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000040166538 174198385 /nfs/dbraw/zinc/19/83/85/174198385.db2.gz NDIGSORJMGTWNO-HTQZYQBOSA-N 0 0 294.354 -1.217 10 0 CAAERN O=c1ccn([C@H]2S[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000040368819 174249298 /nfs/dbraw/zinc/24/92/98/174249298.db2.gz MUSPKJVFRAYWAR-PSQAKQOGSA-N 0 0 260.271 -2.135 10 0 CAAERN O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CN1CC[NH2+]CC1 ZINC000040470627 174279020 /nfs/dbraw/zinc/27/90/20/174279020.db2.gz FUMDYIKUWVRHHO-BDAKNGLRSA-N 0 0 257.290 -2.062 10 0 CAAERN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000040473191 174281362 /nfs/dbraw/zinc/28/13/62/174281362.db2.gz ZSXJENBJGRHKIG-VHSXEESVSA-N 0 0 268.269 -1.176 10 0 endogenous,in-man CAAERN C[C@@H]([NH3+])C(=O)N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000040483490 174287015 /nfs/dbraw/zinc/28/70/15/174287015.db2.gz YKZMOLXKXYVNIE-RQJHMYQMSA-N 0 0 264.303 -1.566 10 0 CAAERN C[N@@H+]1CCC[C@@H](NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1 ZINC000040716363 174383534 /nfs/dbraw/zinc/38/35/34/174383534.db2.gz IXJZDTVITPZXCZ-SFYZADRCSA-N 0 0 272.305 -1.292 10 0 CAAERN NC(=O)CC1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000042253888 174666929 /nfs/dbraw/zinc/66/69/29/174666929.db2.gz DUMACXJATBVTNM-VHSXEESVSA-N 0 0 276.358 -1.268 10 0 CAAERN COC[C@@H](O)CN(C)C(=O)CCN1C(=O)CCC1=O ZINC000042504109 174761218 /nfs/dbraw/zinc/76/12/18/174761218.db2.gz HGAHMFCZRFQWGF-VIFPVBQESA-N 0 0 272.301 -1.009 10 0 CAAERN COC[C@@H](O)CN(C)S(=O)(=O)[C@@H](C)C(=O)OC ZINC000042515417 174766646 /nfs/dbraw/zinc/76/66/46/174766646.db2.gz ZSQRRLQQICAKAO-YUMQZZPRSA-N 0 0 269.319 -1.183 10 0 CAAERN CCOC(=O)CS(=O)(=O)N(C)C[C@H](O)COC ZINC000042515409 174766832 /nfs/dbraw/zinc/76/68/32/174766832.db2.gz TXKYEQVZXDLNTG-QMMMGPOBSA-N 0 0 269.319 -1.182 10 0 CAAERN CCN(CC(=O)OC)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000042528284 174778693 /nfs/dbraw/zinc/77/86/93/174778693.db2.gz UQMRPVGVBGXEHB-QMMMGPOBSA-N 0 0 299.370 -1.002 10 0 CAAERN COC(=O)[C@H](C)S(=O)(=O)N1CCN(CCO)CC1 ZINC000042537490 174784076 /nfs/dbraw/zinc/78/40/76/174784076.db2.gz XKTLXYMGPHHHJA-VIFPVBQESA-N 0 0 280.346 -1.512 10 0 CAAERN COCCN(C(=O)C(=O)NCC(N)=S)[C@@H](C)COC ZINC000042610364 174823811 /nfs/dbraw/zinc/82/38/11/174823811.db2.gz BUKDWLZFEBNAEW-QMMMGPOBSA-N 0 0 291.373 -1.101 10 0 CAAERN COC(=O)[C@@H](C)CN(C)C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000042699985 174845574 /nfs/dbraw/zinc/84/55/74/174845574.db2.gz AWTZLMMGELUEKY-LURJTMIESA-N 0 0 269.257 -1.056 10 0 CAAERN CCCN(CC(=O)OC)C(=O)C(=O)NCC(N)=S ZINC000042718434 174856833 /nfs/dbraw/zinc/85/68/33/174856833.db2.gz YWRSLXCONNXBQD-UHFFFAOYSA-N 0 0 275.330 -1.200 10 0 CAAERN COC(=O)CCCN(C)C(=O)C(=O)NCC(N)=S ZINC000042718466 174856861 /nfs/dbraw/zinc/85/68/61/174856861.db2.gz WPHZJNKWRQPVCJ-UHFFFAOYSA-N 0 0 275.330 -1.200 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1CO ZINC000044062832 175140679 /nfs/dbraw/zinc/14/06/79/175140679.db2.gz NFEXJLMYXXIWPI-JXOAFFINSA-N 0 0 273.245 -3.071 10 0 CAAERN NC(=S)NN[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000044608390 175215813 /nfs/dbraw/zinc/21/58/13/175215813.db2.gz YMJWCYLPMHAALV-PHYPRBDBSA-N 0 0 253.280 -3.876 10 0 CAAERN O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000044608264 175216165 /nfs/dbraw/zinc/21/61/65/175216165.db2.gz MYEUFSLWFIOAGY-HHHUOAJASA-N 0 0 284.264 -1.470 10 0 CAAERN NC(=S)c1ncn(CC(=O)N2CCOCC2)n1 ZINC000061843264 175656249 /nfs/dbraw/zinc/65/62/49/175656249.db2.gz KBYVJRGHLVRSFJ-UHFFFAOYSA-N 0 0 255.303 -1.229 10 0 CAAERN CS(=O)(=O)CCN1CCN(CC(N)=S)CC1 ZINC000070994658 176020034 /nfs/dbraw/zinc/02/00/34/176020034.db2.gz UQXPPGTVCLLELF-UHFFFAOYSA-N 0 0 265.404 -1.065 10 0 CAAERN CCN(C(=O)CN1CC(O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000071214478 176085659 /nfs/dbraw/zinc/08/56/59/176085659.db2.gz ACMROIMZDFMXDS-SECBINFHSA-N 0 0 276.358 -1.302 10 0 CAAERN O=C(CN1CC(O)C1)NC(=O)CN1CCCC1=O ZINC000071214508 176085689 /nfs/dbraw/zinc/08/56/89/176085689.db2.gz SVBWZMRKLUNZSG-UHFFFAOYSA-N 0 0 255.274 -2.072 10 0 CAAERN O=C(C=C1CC(=O)NC(=O)N1)NC[C@H](O)C1CC1 ZINC000071301291 176114093 /nfs/dbraw/zinc/11/40/93/176114093.db2.gz LMDAIELTOBJPEH-QMMMGPOBSA-N 0 0 253.258 -1.507 10 0 CAAERN O=c1[n-]c(=O)c(N2CCC[N@@H+](CCO)CC2)n[nH]1 ZINC000071349591 176133474 /nfs/dbraw/zinc/13/34/74/176133474.db2.gz FACQCNPYGLLJIB-UHFFFAOYSA-N 0 0 255.278 -2.037 10 0 CAAERN Cn1ncc(N)c1C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000075911604 176825442 /nfs/dbraw/zinc/82/54/42/176825442.db2.gz HYOKGLYQYHTHOG-LURJTMIESA-N 0 0 258.303 -1.081 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000077270171 177247129 /nfs/dbraw/zinc/24/71/29/177247129.db2.gz BUOUIFKLABWPRZ-VVULQXIFSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1O ZINC000077291281 177249399 /nfs/dbraw/zinc/24/93/99/177249399.db2.gz IUMAERNNNSJETG-VVULQXIFSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H]3COC[C@]32O)c(=O)[nH]1 ZINC000077301028 177250604 /nfs/dbraw/zinc/25/06/04/177250604.db2.gz UFPRRUBSRXSXDT-FJXCCRBCSA-N 0 0 293.283 -1.615 10 0 in-vitro CAAERN O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000077319492 177251761 /nfs/dbraw/zinc/25/17/61/177251761.db2.gz ZLOIGESWDJYCTF-YDKYIBAVSA-N 0 0 260.271 -1.070 10 0 in-vitro CAAERN CNc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 ZINC000078448294 177342577 /nfs/dbraw/zinc/34/25/77/177342577.db2.gz LZCNWAXLJWBRJE-RSWFSCQZSA-N 0 0 257.246 -2.104 10 0 CAAERN O=C(C(=O)N1CCNC(=O)C1)N1C[C@@H]2CCC[C@H]21 ZINC000335404224 226476231 /nfs/dbraw/zinc/47/62/31/226476231.db2.gz NYGHCURGQSCIEH-DTWKUNHWSA-N 0 0 251.286 -1.044 10 0 CAAERN O=C(C(=O)N1CCNC(=O)C1)N1C[C@H]2CCC[C@@H]21 ZINC000335404223 226476435 /nfs/dbraw/zinc/47/64/35/226476435.db2.gz NYGHCURGQSCIEH-BDAKNGLRSA-N 0 0 251.286 -1.044 10 0 CAAERN C[C@@H]1CN(CCN2CCOC[C@@H]2C(N)=O)CCO1 ZINC000191604737 227057788 /nfs/dbraw/zinc/05/77/88/227057788.db2.gz UCCRPYVRTHGTCU-GHMZBOCLSA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(=O)[nH]c2N ZINC000328578007 227215147 /nfs/dbraw/zinc/21/51/47/227215147.db2.gz GDWOTBALSOOQFY-GITKWUPZSA-N 0 0 297.271 -1.884 10 0 CAAERN O=C(Cn1cnnn1)N1CCC[C@H]1Cn1ccnn1 ZINC000329197052 227347938 /nfs/dbraw/zinc/34/79/38/227347938.db2.gz UAAZUTSSQIJVGY-VIFPVBQESA-N 0 0 262.277 -1.044 10 0 CAAERN Cn1cnn(CC(=O)N2CCC[C@](F)(CO)C2)c1=O ZINC000329199179 227350191 /nfs/dbraw/zinc/35/01/91/227350191.db2.gz AVIRCKOKOSGARU-LLVKDONJSA-N 0 0 272.280 -1.095 10 0 CAAERN C[C@H](C(=O)N(C)[C@@H]1COC[C@H]1O)N1CCOCC1 ZINC000329417981 227501894 /nfs/dbraw/zinc/50/18/94/227501894.db2.gz ZOGVTTKAFSGIIJ-GMTAPVOTSA-N 0 0 258.318 -1.075 10 0 CAAERN O=S(=O)(NC[C@@H](O)CN1CCOCC1)C1COC1 ZINC000330218375 228069207 /nfs/dbraw/zinc/06/92/07/228069207.db2.gz OQRMEFCKWGILGD-SECBINFHSA-N 0 0 280.346 -2.002 10 0 CAAERN CN(C)S(=O)(=O)CCN1C[C@H]2OCCN(C)[C@H]2C1 ZINC000352073720 228178692 /nfs/dbraw/zinc/17/86/92/228178692.db2.gz IQCCTWLJKKXBEF-WDEREUQCSA-N 0 0 277.390 -1.107 10 0 CAAERN O=C1NC[C@@H]2CN(CCC3(O)CC3)CCN2C1=O ZINC000333440755 228200971 /nfs/dbraw/zinc/20/09/71/228200971.db2.gz JRAOKSHQZZPHKZ-SECBINFHSA-N 0 0 253.302 -1.456 10 0 CAAERN O=S(=O)(NC[C@@H](O)CN1CCOCC1)C1CC1 ZINC000333525084 228203249 /nfs/dbraw/zinc/20/32/49/228203249.db2.gz WZMSJVPCANSKGW-SECBINFHSA-N 0 0 264.347 -1.239 10 0 CAAERN O=S(=O)(CCOCC1CC1)N1C[C@@H](O)[C@H](O)C1 ZINC000333531958 228203535 /nfs/dbraw/zinc/20/35/35/228203535.db2.gz YHVYCLCGTCNXKE-NXEZZACHSA-N 0 0 265.331 -1.220 10 0 CAAERN COCCN(CC(=O)N(C)C)C(=O)C1=NNC(=O)CC1 ZINC000037506133 230156075 /nfs/dbraw/zinc/15/60/75/230156075.db2.gz OGKPEEDBXSBNOO-UHFFFAOYSA-N 0 0 284.316 -1.184 10 0 CAAERN COCCCNC(=O)CN(C)C(=O)C1=NNC(=O)CC1 ZINC000037842192 230156705 /nfs/dbraw/zinc/15/67/05/230156705.db2.gz NRMXKNHMBAFWEJ-UHFFFAOYSA-N 0 0 284.316 -1.137 10 0 CAAERN O=C(NCCCN1CCOCC1)[C@H]1COCCN1 ZINC000088357929 230162006 /nfs/dbraw/zinc/16/20/06/230162006.db2.gz SQBJUTKIGKIDLF-LLVKDONJSA-N 0 0 257.334 -1.187 10 0 CAAERN C[C@@H](CN1CCOCC1)NC(=O)[C@@H]1COCCN1 ZINC000088358299 230162892 /nfs/dbraw/zinc/16/28/92/230162892.db2.gz SSLWGIXKPZWMLF-QWRGUYRKSA-N 0 0 257.334 -1.188 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCN(C)CC2)CCS1(=O)=O ZINC000133765923 230178736 /nfs/dbraw/zinc/17/87/36/230178736.db2.gz FJEKBCZAWIMUMB-LLVKDONJSA-N 0 0 289.401 -1.121 10 0 CAAERN C[C@@H]1CN(C[C@H](O)CN2CCOCC2)CCS1(=O)=O ZINC000151057471 230179740 /nfs/dbraw/zinc/17/97/40/230179740.db2.gz YNPZBMBBJOVPMF-VXGBXAGGSA-N 0 0 292.401 -1.202 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)NC[C@H]1CN2CCN1CC2 ZINC000178970510 230194901 /nfs/dbraw/zinc/19/49/01/230194901.db2.gz SUIXRDQXDIEVCC-UWVGGRQHSA-N 0 0 290.389 -1.960 10 0 CAAERN Cn1cnn(CC(=O)NC[C@H]2CN(C3CC3)CCO2)c1=O ZINC000179500396 230197466 /nfs/dbraw/zinc/19/74/66/230197466.db2.gz QVARENMILLLZFY-NSHDSACASA-N 0 0 295.343 -1.439 10 0 CAAERN Cn1ccc(CC(=O)N2CCOC[C@@H]2C(N)=O)n1 ZINC000183746644 230200340 /nfs/dbraw/zinc/20/03/40/230200340.db2.gz XFYSFPATVTVXHM-SECBINFHSA-N 0 0 252.274 -1.325 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)C1=NNC(=O)CC1 ZINC000188879119 230203126 /nfs/dbraw/zinc/20/31/26/230203126.db2.gz XBJUIVYGMZPLFJ-SSDOTTSWSA-N 0 0 252.274 -1.011 10 0 CAAERN C[C@H]1CN(C(=O)C2=NNC(=O)CC2)CCN1CCO ZINC000188809427 230204171 /nfs/dbraw/zinc/20/41/71/230204171.db2.gz CBEUMSNEJQBHPP-VIFPVBQESA-N 0 0 268.317 -1.223 10 0 CAAERN O=C(CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1)NC1CC1 ZINC000194859840 230211655 /nfs/dbraw/zinc/21/16/55/230211655.db2.gz KOOKAALZBAPFEC-SNVBAGLBSA-N 0 0 294.355 -1.455 10 0 CAAERN O=c1n2ccccc2nn1CCN1C[C@@H](O)[C@H](O)C1 ZINC000236523589 230214907 /nfs/dbraw/zinc/21/49/07/230214907.db2.gz CYOVVDHTPDNXSZ-NXEZZACHSA-N 0 0 264.285 -1.467 10 0 CAAERN CCS(=O)(=O)N(C)CCCNC(=O)[C@@H]1COCCN1 ZINC000262606561 230230775 /nfs/dbraw/zinc/23/07/75/230230775.db2.gz BMAXHMXVQRBYMO-JTQLQIEISA-N 0 0 293.389 -1.237 10 0 CAAERN COCCCNC(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000336810807 230235961 /nfs/dbraw/zinc/23/59/61/230235961.db2.gz JMSXJZQAEYKWEK-LBPRGKRZSA-N 0 0 273.333 -1.549 10 0 CAAERN CNC(=O)CNC(=O)NC[C@@H](C)N1CCOCC1 ZINC000193121865 269085779 /nfs/dbraw/zinc/08/57/79/269085779.db2.gz ONWGYDGJDNXUGN-SECBINFHSA-N 0 0 258.322 -1.248 10 0 CAAERN CNC(=O)CNC(=O)NC[C@H](C)N1CCOCC1 ZINC000193121850 269085827 /nfs/dbraw/zinc/08/58/27/269085827.db2.gz ONWGYDGJDNXUGN-VIFPVBQESA-N 0 0 258.322 -1.248 10 0 CAAERN CCN1CCO[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)C1 ZINC000246068527 276206145 /nfs/dbraw/zinc/20/61/45/276206145.db2.gz CGTFGQIONRDUTM-QWHCGFSZSA-N 0 0 282.388 -1.177 10 0 CAAERN CNC(=O)[C@H]1CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000226345828 277012394 /nfs/dbraw/zinc/01/23/94/277012394.db2.gz GTIWKEVSKWOOAK-UWVGGRQHSA-N 0 0 255.318 -1.041 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCN(C)CC1 ZINC000357301245 277016334 /nfs/dbraw/zinc/01/63/34/277016334.db2.gz FRVWTPFSMBPZQP-QWRGUYRKSA-N 0 0 255.318 -1.258 10 0 CAAERN COC(=O)[C@@H]1CCC2=C(N[C@H]3NNCN3C2=O)C1=O ZINC000247819005 277094304 /nfs/dbraw/zinc/09/43/04/277094304.db2.gz HKDUKPUUIXYQCS-CPZGKSPBSA-N 0 0 266.257 -1.613 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N(C)CC(=O)N(C)C)C1 ZINC000408043546 278017543 /nfs/dbraw/zinc/01/75/43/278017543.db2.gz QCLBAYJUDHDJMX-ZDUSSCGKSA-N 0 0 285.344 -1.094 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@H]1C(C)C ZINC000365452384 278068472 /nfs/dbraw/zinc/06/84/72/278068472.db2.gz CKPXSIIQVSKEAT-QJPTWQEYSA-N 0 0 297.355 -1.049 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](COC(C)=O)[C@@H](O)[C@H]1O ZINC000306146153 278151415 /nfs/dbraw/zinc/15/14/15/278151415.db2.gz BUOUIFKLABWPRZ-MQIGXGKASA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O ZINC000069593200 278151618 /nfs/dbraw/zinc/15/16/18/278151618.db2.gz YNJNXDFAPWSUSI-MQIGXGKASA-N 0 0 263.246 -2.507 10 0 CAAERN CC[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000076417927 281032497 /nfs/dbraw/zinc/03/24/97/281032497.db2.gz KBTVGSMUZYJFEM-QWRGUYRKSA-N 0 0 296.371 -1.079 10 0 CAAERN CC[C@H]1CN(S(N)(=O)=O)CCN1C[C@@H](C)O ZINC000173270714 281173770 /nfs/dbraw/zinc/17/37/70/281173770.db2.gz FJMUCYNZIPTGBI-BDAKNGLRSA-N 0 0 251.352 -1.033 10 0 CAAERN CN(C(=O)N[C@@H]1CCC(=O)N(C)C1=O)[C@@H]1CCNC1=O ZINC000333393361 288848362 /nfs/dbraw/zinc/84/83/62/288848362.db2.gz MMBNNIAFJKJPKF-HTQZYQBOSA-N 0 0 282.300 -1.336 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CN(C)S(C)(=O)=O ZINC000407962908 289017155 /nfs/dbraw/zinc/01/71/55/289017155.db2.gz GFMYBLGABXQACV-SECBINFHSA-N 0 0 291.373 -1.043 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CN1CCOCC1=O ZINC000329878951 289017363 /nfs/dbraw/zinc/01/73/63/289017363.db2.gz LOVNXOZQJILDKR-SNVBAGLBSA-N 0 0 283.328 -1.076 10 0 CAAERN CN1C(=O)CC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1=O ZINC000134921110 289808594 /nfs/dbraw/zinc/80/85/94/289808594.db2.gz SSKYICKSZCXFOB-RQJHMYQMSA-N 0 0 253.258 -1.614 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@@H](S(C)(=O)=O)C1 ZINC000407962882 290067374 /nfs/dbraw/zinc/06/73/74/290067374.db2.gz FBRCEAZDWADBPT-NXEZZACHSA-N 0 0 276.358 -1.038 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000408049536 290071959 /nfs/dbraw/zinc/07/19/59/290071959.db2.gz AWJSEFOJRSVSDR-VGMNWLOBSA-N 0 0 259.281 -1.259 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C[C@H]1C ZINC000408295704 290104871 /nfs/dbraw/zinc/10/48/71/290104871.db2.gz WELACVOFAIZMFN-RHYQMDGZSA-N 0 0 299.371 -1.067 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)[C@@H](C)C1 ZINC000408323374 290105240 /nfs/dbraw/zinc/10/52/40/290105240.db2.gz YHOWLFSLDCDUBP-BJDJZHNGSA-N 0 0 299.371 -1.067 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)CC1 ZINC000408157932 290109635 /nfs/dbraw/zinc/10/96/35/290109635.db2.gz HUYHHGPUOCZHRJ-HBNTYKKESA-N 0 0 285.344 -1.456 10 0 CAAERN CN1C[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000090698852 290265929 /nfs/dbraw/zinc/26/59/29/290265929.db2.gz UVBYMINDTLKFND-WDEREUQCSA-N 0 0 266.345 -1.419 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N(CCO)CCO)[C@H](C)CO1 ZINC000408100983 297044070 /nfs/dbraw/zinc/04/40/70/297044070.db2.gz YEMXEXMXODREDU-NXEZZACHSA-N 0 0 282.362 -1.373 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N(CCO)CCO)[C@@H](C)CO1 ZINC000408100985 297044222 /nfs/dbraw/zinc/04/42/22/297044222.db2.gz YEMXEXMXODREDU-VHSXEESVSA-N 0 0 282.362 -1.373 10 0 CAAERN CO[C@@H]1[C@H](O)O[C@H](C)[C@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000065734387 294038323 /nfs/dbraw/zinc/03/83/23/294038323.db2.gz XXOSQKWOPXPGQY-VQFQEQAESA-N 0 0 277.317 -1.255 10 0 CAAERN CO[C@H](C)CS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000369106190 294288781 /nfs/dbraw/zinc/28/87/81/294288781.db2.gz FRZWIMHWGAZMPA-SFYZADRCSA-N 0 0 266.319 -1.463 10 0 CAAERN CS(=O)(=O)NC[C@@H]1C[C@H](F)CN1CC(N)=O ZINC000253388136 295532560 /nfs/dbraw/zinc/53/25/60/295532560.db2.gz ZFCPXYLUEPQVDF-BQBZGAKWSA-N 0 0 253.299 -1.567 10 0 CAAERN C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)N(CCO)CCO ZINC000408100986 297157764 /nfs/dbraw/zinc/15/77/64/297157764.db2.gz YEMXEXMXODREDU-ZJUUUORDSA-N 0 0 282.362 -1.373 10 0 CAAERN C[C@@H]1OCC[C@@H]1NC(=O)NCCNS(=O)(=O)N(C)C ZINC000408404894 297596852 /nfs/dbraw/zinc/59/68/52/297596852.db2.gz BJMIJQJGWFTYLV-IUCAKERBSA-N 0 0 294.377 -1.141 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](C)[C@H]1C(N)=O)n1cncn1 ZINC000408062282 298065037 /nfs/dbraw/zinc/06/50/37/298065037.db2.gz GZRVDRPIUUVCRU-HLTSFMKQSA-N 0 0 267.289 -1.060 10 0 CAAERN C[C@H]1CCN(S(=O)(=O)N2CCOC[C@H]2C(N)=O)C1 ZINC000408129561 299983915 /nfs/dbraw/zinc/98/39/15/299983915.db2.gz ALJOTYPJIGDUSV-IUCAKERBSA-N 0 0 277.346 -1.241 10 0 CAAERN C[C@H]1CCN(S(=O)(=O)N2CCOC[C@@H]2C(N)=O)C1 ZINC000408129560 299983979 /nfs/dbraw/zinc/98/39/79/299983979.db2.gz ALJOTYPJIGDUSV-DTWKUNHWSA-N 0 0 277.346 -1.241 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O ZINC000095921684 304658462 /nfs/dbraw/zinc/65/84/62/304658462.db2.gz OEWLGQKSTDZKFN-QUHBNMINSA-N 0 0 264.259 -3.839 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CCOCC2)[C@@H]1C(N)=O ZINC000408060034 300590802 /nfs/dbraw/zinc/59/08/02/300590802.db2.gz DXZRFLNAHHEPRS-KOLCDFICSA-N 0 0 271.317 -1.580 10 0 CAAERN C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O ZINC000095921563 300854188 /nfs/dbraw/zinc/85/41/88/300854188.db2.gz IZDKLIPLXAIBNF-OFBQIVOGSA-N 0 0 282.256 -1.879 10 0 CAAERN NC(=O)[C@@H]1COCCN1C(=O)c1cc[nH]c(=O)c1 ZINC000091781274 303307323 /nfs/dbraw/zinc/30/73/23/303307323.db2.gz FXJINGUARHTSEK-QMMMGPOBSA-N 0 0 251.242 -1.299 10 0 CAAERN NC(=O)[C@@H]1COCCN1S(=O)(=O)CCCF ZINC000408118822 303308434 /nfs/dbraw/zinc/30/84/34/303308434.db2.gz XMMMQNMJPMVRHD-ZETCQYMHSA-N 0 0 254.283 -1.138 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)N1CCNC(=O)C1 ZINC000408043745 303312263 /nfs/dbraw/zinc/31/22/63/303312263.db2.gz LDUBYEHVBXOULL-SFYZADRCSA-N 0 0 272.280 -2.158 10 0 CAAERN NC(=O)[C@H]1COCCN1S(=O)(=O)N1CCCC1 ZINC000408118130 303334604 /nfs/dbraw/zinc/33/46/04/303334604.db2.gz NGZIRICHAUACET-MRVPVSSYSA-N 0 0 263.319 -1.487 10 0 CAAERN [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000034267179 303376191 /nfs/dbraw/zinc/37/61/91/303376191.db2.gz UGTZHPSKYRIGRJ-SFYZADRCSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN O=C(CN1C[C@H](F)C[C@@H]1CO)N1CCNC(=O)C1 ZINC000366686885 303623644 /nfs/dbraw/zinc/62/36/44/303623644.db2.gz VUPFILCGPWJUBB-RKDXNWHRSA-N 0 0 259.281 -1.651 10 0 CAAERN O=C(NC[C@@H](O)CN1CCOCC1)[C@@H]1CCCCC(=O)N1 ZINC000333334273 303785461 /nfs/dbraw/zinc/78/54/61/303785461.db2.gz RKOMBUCBBJLFNH-NEPJUHHUSA-N 0 0 299.371 -1.146 10 0 CAAERN O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013140170 304814058 /nfs/dbraw/zinc/81/40/58/304814058.db2.gz ZLOIGESWDJYCTF-CCXZUQQUSA-N 0 0 260.271 -1.483 10 0 CAAERN O=C(CNC(=O)N1CCN2C(=O)NC[C@H]2C1)NCC1CC1 ZINC000332829582 327662812 /nfs/dbraw/zinc/66/28/12/327662812.db2.gz PLJZTQHRUCRXNY-JTQLQIEISA-N 0 0 295.343 -1.068 10 0 CAAERN C[C@@H](CN1CCOCC1)NC(=O)[C@H]1CNC(=O)C1 ZINC000110360167 328046694 /nfs/dbraw/zinc/04/66/94/328046694.db2.gz YWNMJKNQKZOKQC-VHSXEESVSA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@@H](CN1CCOCC1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000110360175 328046738 /nfs/dbraw/zinc/04/67/38/328046738.db2.gz YWNMJKNQKZOKQC-UWVGGRQHSA-N 0 0 255.318 -1.041 10 0 CAAERN CC(=O)N[C@@H](C(=O)N1CCC[C@](O)(C(N)=O)C1)C(C)C ZINC000312521782 327529717 /nfs/dbraw/zinc/52/97/17/327529717.db2.gz UGNIYQZWROJDFT-ZWNOBZJWSA-N 0 0 285.344 -1.014 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)CN2CSCC2=O)C1 ZINC000389451996 328846569 /nfs/dbraw/zinc/84/65/69/328846569.db2.gz WNOYMBRSWNVMPB-NSHDSACASA-N 0 0 287.341 -1.642 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)CN2CSCC2=O)C1 ZINC000389451984 328846591 /nfs/dbraw/zinc/84/65/91/328846591.db2.gz WNOYMBRSWNVMPB-LLVKDONJSA-N 0 0 287.341 -1.642 10 0 CAAERN CC[C@H]1CN(S(N)(=O)=O)CCN1C[C@H](C)O ZINC000247263021 334278518 /nfs/dbraw/zinc/27/85/18/334278518.db2.gz FJMUCYNZIPTGBI-IUCAKERBSA-N 0 0 251.352 -1.033 10 0 CAAERN O=C1C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1 ZINC000257485924 333186441 /nfs/dbraw/zinc/18/64/41/333186441.db2.gz MQEPWBMWFIVRPS-WKQWPDJKSA-N 0 0 264.230 -2.882 10 0 endogenous,in-man CAAERN Cn1cnc(=N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c21 ZINC000257531277 333186444 /nfs/dbraw/zinc/18/64/44/333186444.db2.gz RIFDKYBNWNPCQK-GZCUOZMLSA-N 0 0 281.272 -2.139 10 0 CAAERN CS(=O)(=O)NC[C@H]1C[C@@H](F)CN1CC(N)=O ZINC000390160186 333249079 /nfs/dbraw/zinc/24/90/79/333249079.db2.gz ZFCPXYLUEPQVDF-RNFRBKRXSA-N 0 0 253.299 -1.567 10 0 CAAERN C[C@@H](NC(=O)c1nnc[nH]1)C(=O)N1CCOCC1 ZINC000135367472 334128012 /nfs/dbraw/zinc/12/80/12/334128012.db2.gz TUFWPYAMNFOVCC-SSDOTTSWSA-N 0 0 253.262 -1.218 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(CC(=O)N2CCOCC2)C1 ZINC000381047491 336046536 /nfs/dbraw/zinc/04/65/36/336046536.db2.gz XPIPELBHEBSARU-WDEREUQCSA-N 0 0 258.318 -1.073 10 0 CAAERN CC(=O)NC1CN(C(=O)NCC(=O)N2CCOCC2)C1 ZINC000276251897 519647713 /nfs/dbraw/zinc/64/77/13/519647713.db2.gz MLPPZARFPBACEL-UHFFFAOYSA-N 0 0 284.316 -1.625 10 0 CAAERN CCNc1ncc(S(=O)(=O)NCC(=O)NC)cn1 ZINC000050654661 520370625 /nfs/dbraw/zinc/37/06/25/520370625.db2.gz DLDCTESKWFTKRO-UHFFFAOYSA-N 0 0 273.318 -1.067 10 0 CAAERN COCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000052809406 521824557 /nfs/dbraw/zinc/82/45/57/521824557.db2.gz RYIZQMATHPMGAQ-RQJHMYQMSA-N 0 0 261.278 -1.815 10 0 CAAERN C[C@@H]1C[C@@H]1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000171066390 533738047 /nfs/dbraw/zinc/73/80/47/533738047.db2.gz WUSHEJOTNCBKAL-SFYZADRCSA-N 0 0 291.311 -1.042 10 0 CAAERN C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCN1CCO ZINC000188804820 533869095 /nfs/dbraw/zinc/86/90/95/533869095.db2.gz ZHRJQQSLHIEPFZ-VHSXEESVSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)N1CCOCC1 ZINC000194867202 534013141 /nfs/dbraw/zinc/01/31/41/534013141.db2.gz HIIHEXDZDNDETG-UWVGGRQHSA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@H](CN1CCOCC1)NC(=O)[C@@H]1COCCN1 ZINC000088358300 534065239 /nfs/dbraw/zinc/06/52/39/534065239.db2.gz SSLWGIXKPZWMLF-MNOVXSKESA-N 0 0 257.334 -1.188 10 0 CAAERN C[C@@H]1CN(C(=O)Cn2cn[nH]c2=O)C[C@H](CO)O1 ZINC000187846433 534308744 /nfs/dbraw/zinc/30/87/44/534308744.db2.gz NWIRIWASRPOMFE-HTQZYQBOSA-N 0 0 256.262 -1.820 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)C1=NNC(=O)CC1 ZINC000061809618 534322648 /nfs/dbraw/zinc/32/26/48/534322648.db2.gz VDSRPTVMBFOHKV-UHFFFAOYSA-N 0 0 255.234 -2.948 10 0 CAAERN NC(=O)CN1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000135718063 534328560 /nfs/dbraw/zinc/32/85/60/534328560.db2.gz PPFMKXLIKMVQBK-SECBINFHSA-N 0 0 261.347 -1.028 10 0 CAAERN NC(=O)Cn1cc(C(=O)N[C@H]2CCCn3ncnc32)nn1 ZINC000177608857 534369271 /nfs/dbraw/zinc/36/92/71/534369271.db2.gz LQCOFRJBNTZLKG-ZETCQYMHSA-N 0 0 290.287 -1.380 10 0 CAAERN NC(=O)Cn1cc(C(=O)N[C@@H]2CCCn3ncnc32)nn1 ZINC000177608848 534370630 /nfs/dbraw/zinc/37/06/30/534370630.db2.gz LQCOFRJBNTZLKG-SSDOTTSWSA-N 0 0 290.287 -1.380 10 0 CAAERN NC(=O)Cn1cc(C(=O)N[C@H]2CCc3ncnn3C2)nn1 ZINC000173370847 534370716 /nfs/dbraw/zinc/37/07/16/534370716.db2.gz AXIOMZROVGMVOA-ZETCQYMHSA-N 0 0 290.287 -1.900 10 0 CAAERN NC(=O)Cn1cc(C(=O)N[C@@H]2CCc3ncnn3C2)nn1 ZINC000173370832 534370739 /nfs/dbraw/zinc/37/07/39/534370739.db2.gz AXIOMZROVGMVOA-SSDOTTSWSA-N 0 0 290.287 -1.900 10 0 CAAERN NC(=O)NCCC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000173764250 534392640 /nfs/dbraw/zinc/39/26/40/534392640.db2.gz RFRKFKUHYPSFBR-JTQLQIEISA-N 0 0 270.333 -1.022 10 0 CAAERN NC(=O)NCCC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000173764233 534393117 /nfs/dbraw/zinc/39/31/17/534393117.db2.gz RFRKFKUHYPSFBR-SNVBAGLBSA-N 0 0 270.333 -1.022 10 0 CAAERN NC(=O)NCCC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178634843 534395508 /nfs/dbraw/zinc/39/55/08/534395508.db2.gz VYYNHXHCWCXEDN-VIFPVBQESA-N 0 0 255.322 -1.839 10 0 CAAERN CCCNC(=O)[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049203696 519888420 /nfs/dbraw/zinc/88/84/20/519888420.db2.gz JPFZDJVLGNPQAN-HLTSFMKQSA-N 0 0 264.347 -1.351 10 0 CAAERN CC[NH2+]CCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000061297709 519916722 /nfs/dbraw/zinc/91/67/22/519916722.db2.gz CYFHNHHISQSGNF-QMMMGPOBSA-N 0 0 280.346 -1.010 10 0 CAAERN CCN(CCCNC(=O)[C@@H]1CNC(=O)C1)S(C)(=O)=O ZINC000110361394 521019475 /nfs/dbraw/zinc/01/94/75/521019475.db2.gz LSCFXIVUJPSHIX-VIFPVBQESA-N 0 0 291.373 -1.090 10 0 CAAERN O=C(CN1CCO[C@H](Cn2cncn2)C1)N1CCOCC1 ZINC000329151556 534545359 /nfs/dbraw/zinc/54/53/59/534545359.db2.gz SNISGLNMPCLXHZ-LBPRGKRZSA-N 0 0 295.343 -1.162 10 0 CAAERN CCNC(=O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110359491 521737365 /nfs/dbraw/zinc/73/73/65/521737365.db2.gz VNMULEGYBXEELF-JTQLQIEISA-N 0 0 282.344 -1.597 10 0 CAAERN CCNC(=O)N1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055167186 521739712 /nfs/dbraw/zinc/73/97/12/521739712.db2.gz KTQWRDDLHLAOGZ-UHFFFAOYSA-N 0 0 267.293 -1.126 10 0 CAAERN C[NH+](C)CCN1CCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000061643634 521764797 /nfs/dbraw/zinc/76/47/97/521764797.db2.gz CHRWOVKWVXGPNG-UHFFFAOYSA-N 0 0 293.389 -1.030 10 0 CAAERN COCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000052809405 521941864 /nfs/dbraw/zinc/94/18/64/521941864.db2.gz RYIZQMATHPMGAQ-BQBZGAKWSA-N 0 0 261.278 -1.815 10 0 CAAERN COCC[C@H]([NH3+])C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000052809411 521944882 /nfs/dbraw/zinc/94/48/82/521944882.db2.gz XMUPMXUZVQJLQC-JGVFFNPUSA-N 0 0 296.345 -1.646 10 0 CAAERN CN(C)c1nc(Cl)nc(N(CC(N)=O)CC(N)=O)n1 ZINC000061809495 522322678 /nfs/dbraw/zinc/32/26/78/522322678.db2.gz TXQQSTAZZDBRMP-UHFFFAOYSA-N 0 0 287.711 -1.632 10 0 CAAERN O=C([C@H]1CC[C@H](C(=O)N2CC(O)C2)O1)N1CC(O)C1 ZINC000330237797 534633741 /nfs/dbraw/zinc/63/37/41/534633741.db2.gz HRSUNMGPPUHETJ-NXEZZACHSA-N 0 0 270.285 -2.060 10 0 CAAERN COCC(=O)N1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055167883 522745815 /nfs/dbraw/zinc/74/58/15/522745815.db2.gz JBPCGLJNKPZCAA-UHFFFAOYSA-N 0 0 268.277 -1.682 10 0 CAAERN COC(=O)[C@@H](C)NS(=O)(=O)c1cn(C)nc1N ZINC000049351963 523549241 /nfs/dbraw/zinc/54/92/41/523549241.db2.gz RQWGUZCKMULFPF-RXMQYKEDSA-N 0 0 262.291 -1.158 10 0 CAAERN CCc1[nH]nc(C(=O)N(CC(N)=O)CC(N)=O)c1N ZINC000061805698 523666500 /nfs/dbraw/zinc/66/65/00/523666500.db2.gz XCFNFGDSRLEQGD-UHFFFAOYSA-N 0 0 268.277 -2.033 10 0 CAAERN CN(C(=O)CN1CC[C@H](O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000061707850 523823652 /nfs/dbraw/zinc/82/36/52/523823652.db2.gz VRAZGYZFLGNIIS-UWVGGRQHSA-N 0 0 276.358 -1.302 10 0 CAAERN COC(=O)[C@H](C)NS(=O)(=O)c1cn(C)nc1N ZINC000049351959 523886063 /nfs/dbraw/zinc/88/60/63/523886063.db2.gz RQWGUZCKMULFPF-YFKPBYRVSA-N 0 0 262.291 -1.158 10 0 CAAERN CN1CCN(CC(=O)N2CCC(=O)CC2)C(=O)C1=O ZINC000061797868 523892545 /nfs/dbraw/zinc/89/25/45/523892545.db2.gz BREJOZFXYLSALS-UHFFFAOYSA-N 0 0 267.285 -1.522 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000112668953 523971022 /nfs/dbraw/zinc/97/10/22/523971022.db2.gz JXROXUORXUEDNL-HTQZYQBOSA-N 0 0 256.258 -1.477 10 0 CAAERN CNC(=O)C1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055165014 524049177 /nfs/dbraw/zinc/04/91/77/524049177.db2.gz NTGWHAINFCNRRW-UHFFFAOYSA-N 0 0 252.278 -1.015 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)CN1CN=NC1=O ZINC000333027123 524082326 /nfs/dbraw/zinc/08/23/26/524082326.db2.gz GOUYQTWTGOQKLP-ZETCQYMHSA-N 0 0 253.262 -1.279 10 0 CAAERN O=C(Cn1cnnn1)N1CC[C@@H](N2CCOCC2)C1 ZINC000172766067 534760001 /nfs/dbraw/zinc/76/00/01/534760001.db2.gz JWBYHIQHQVAMNP-SNVBAGLBSA-N 0 0 266.305 -1.394 10 0 CAAERN C[C@H](CC[NH+](C)C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049561572 524157736 /nfs/dbraw/zinc/15/77/36/524157736.db2.gz ZPENKLZWYSDMRP-SFYZADRCSA-N 0 0 274.321 -1.046 10 0 CAAERN Cn1cnc(C(=O)N2CCN(S(N)(=O)=O)CC2)c1 ZINC000178719648 534802271 /nfs/dbraw/zinc/80/22/71/534802271.db2.gz ASIBWWDOEYFNSV-UHFFFAOYSA-N 0 0 273.318 -1.619 10 0 CAAERN Cn1cnn(CC(=O)N2C[C@@H](F)C[C@@H]2CO)c1=O ZINC000444582158 534816922 /nfs/dbraw/zinc/81/69/22/534816922.db2.gz YBUREIAESDPGTA-JGVFFNPUSA-N 0 0 258.253 -1.487 10 0 CAAERN Cn1cnn(CC(=O)N2C[C@H](F)C[C@H]2CO)c1=O ZINC000444582159 534816799 /nfs/dbraw/zinc/81/67/99/534816799.db2.gz YBUREIAESDPGTA-SFYZADRCSA-N 0 0 258.253 -1.487 10 0 CAAERN C[C@@H]1CN(C[C@@H](O)CN2CCOCC2)CCS1(=O)=O ZINC000247446590 524966534 /nfs/dbraw/zinc/96/65/34/524966534.db2.gz YNPZBMBBJOVPMF-NEPJUHHUSA-N 0 0 292.401 -1.202 10 0 CAAERN CS(=O)(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000058881113 525176015 /nfs/dbraw/zinc/17/60/15/525176015.db2.gz BQJBFQNIXPIACU-RKDXNWHRSA-N 0 0 298.386 -2.279 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000365063509 525516075 /nfs/dbraw/zinc/51/60/75/525516075.db2.gz TXUMVWRCYFBOBY-YUMQZZPRSA-N 0 0 277.346 -1.339 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@H]2COCCN2)C[C@H]1C ZINC000246541848 525760310 /nfs/dbraw/zinc/76/03/10/525760310.db2.gz SKNWIBLMHASIHC-GRYCIOLGSA-N 0 0 271.361 -1.112 10 0 CAAERN Cc1ccc(C(N)=S)c(N(CC(N)=O)CC(N)=O)n1 ZINC000061809027 526254809 /nfs/dbraw/zinc/25/48/09/526254809.db2.gz WHPQZWRNOVBAOW-UHFFFAOYSA-N 0 0 281.341 -1.199 10 0 CAAERN CC(=O)NC1CN(C(=O)NC[C@@H]2CN(C)CCO2)C1 ZINC000190050782 526707611 /nfs/dbraw/zinc/70/76/11/526707611.db2.gz ORIBKPRGMOMIJT-LLVKDONJSA-N 0 0 270.333 -1.153 10 0 CAAERN O=C(CN1CCN(C(=O)[C@@H]2COCCN2)CC1)NC1CC1 ZINC000163834187 526763662 /nfs/dbraw/zinc/76/36/62/526763662.db2.gz SUUCBONFEIQBKD-LBPRGKRZSA-N 0 0 296.371 -1.602 10 0 CAAERN CC(=O)N[C@@H]1CCN([C@@H]2C[C@H](O)[C@H](CO)O2)C(=O)N1 ZINC000504462499 526863562 /nfs/dbraw/zinc/86/35/62/526863562.db2.gz VAKQEMLXABHYDT-XKNYDFJKSA-N 0 0 273.289 -1.668 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)[C@H](N)c1ccccc1 ZINC000061808701 526878948 /nfs/dbraw/zinc/87/89/48/526878948.db2.gz MPQRKNDRQKZUEQ-LLVKDONJSA-N 0 0 264.285 -1.514 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)Cc1ccccc1N ZINC000061804890 526879155 /nfs/dbraw/zinc/87/91/55/526879155.db2.gz JOGMDDQZSZDXAO-UHFFFAOYSA-N 0 0 264.285 -1.390 10 0 CAAERN NC(=O)CN(CC(N)=O)C[C@H](O)c1ccc(N)cc1 ZINC000061804551 526879818 /nfs/dbraw/zinc/87/98/18/526879818.db2.gz MAVQYYVBNMMDJM-JTQLQIEISA-N 0 0 266.301 -1.425 10 0 CAAERN NC(=O)CN(CC(N)=O)[C@@H]1CS(=O)(=O)C[C@H]1N ZINC000061807392 526880503 /nfs/dbraw/zinc/88/05/03/526880503.db2.gz JSMRNNXFOGAYRK-PHDIDXHHSA-N 0 0 264.307 -3.617 10 0 CAAERN NC(=O)CN(CC(N)=O)c1ccnc(C(N)=S)c1 ZINC000061813368 526880749 /nfs/dbraw/zinc/88/07/49/526880749.db2.gz BSZLWAIUDBUKLK-UHFFFAOYSA-N 0 0 267.314 -1.507 10 0 CAAERN NC(=O)CN1C(=O)c2ccc(N)cc2S1(=O)=O ZINC000052125743 526882811 /nfs/dbraw/zinc/88/28/11/526882811.db2.gz VYCFLIKCLYGUBZ-UHFFFAOYSA-N 0 0 255.255 -1.101 10 0 CAAERN NC(=O)CN1CCCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055168245 526884155 /nfs/dbraw/zinc/88/41/55/526884155.db2.gz ODFQRLAELYMYQR-UHFFFAOYSA-N 0 0 267.293 -1.980 10 0 CAAERN O=C1CN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CCN1 ZINC000061410174 527007490 /nfs/dbraw/zinc/00/74/90/527007490.db2.gz YAOJPBSKMUAEJA-SSDOTTSWSA-N 0 0 282.343 -2.065 10 0 CAAERN CC(=O)[C@@H](NC(=O)CN1C[C@@H](O)[C@@H](O)C1)C(C)C ZINC000093092157 527130737 /nfs/dbraw/zinc/13/07/37/527130737.db2.gz TZVXXMOFKGOWFM-UMNHJUIQSA-N 0 0 258.318 -1.246 10 0 CAAERN [NH3+]CCNC(=O)[C@@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1 ZINC000063179500 527187888 /nfs/dbraw/zinc/18/78/88/527187888.db2.gz LGVZEHFDGQOLKU-MRVPVSSYSA-N 0 0 293.345 -1.812 10 0 CAAERN Cn1cc(S(=O)(=O)N(CC(N)=O)CC(N)=O)c(N)n1 ZINC000061807284 527282925 /nfs/dbraw/zinc/28/29/25/527282925.db2.gz VDCPOCFHPBPDGC-UHFFFAOYSA-N 0 0 290.305 -3.036 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)c2cnccn2)CC1 ZINC000050891820 527297062 /nfs/dbraw/zinc/29/70/62/527297062.db2.gz NVJXKEKCMWOEMC-UHFFFAOYSA-N 0 0 271.302 -1.562 10 0 CAAERN Nc1ccc(=O)n(CC(=O)N2CCNC(=O)CC2)c1 ZINC000062100034 527465153 /nfs/dbraw/zinc/46/51/53/527465153.db2.gz SOKJNUMEIWGMKQ-UHFFFAOYSA-N 0 0 264.285 -1.221 10 0 CAAERN Nc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)nn1 ZINC000050693861 527471075 /nfs/dbraw/zinc/47/10/75/527471075.db2.gz DQKHRYOFVHLYMP-LURJTMIESA-N 0 0 256.287 -1.024 10 0 CAAERN Cn1cnnc1CNCc1cc(=O)n(C)c(=O)n1C ZINC000050417779 527524946 /nfs/dbraw/zinc/52/49/46/527524946.db2.gz CXEZLGDTBSVWSU-UHFFFAOYSA-N 0 0 264.289 -1.498 10 0 CAAERN Nc1ncc(S(=O)(=O)N[C@@H]2CCCNC2=O)cn1 ZINC000050661864 527565664 /nfs/dbraw/zinc/56/56/64/527565664.db2.gz ZOKNCYJXFBDYRR-SSDOTTSWSA-N 0 0 271.302 -1.384 10 0 CAAERN Nc1ncccc1S(=O)(=O)NCCCS(N)(=O)=O ZINC000050670958 527569539 /nfs/dbraw/zinc/56/95/39/527569539.db2.gz JADMKDWZTIFESB-UHFFFAOYSA-N 0 0 294.358 -1.379 10 0 CAAERN CC(C)NS(=O)(=O)CCNC(=O)[C@@H]1COCCN1 ZINC000262602380 527739440 /nfs/dbraw/zinc/73/94/40/527739440.db2.gz DCIBGJYMNRATDY-VIFPVBQESA-N 0 0 279.362 -1.581 10 0 CAAERN CCN1C[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178733701 527918006 /nfs/dbraw/zinc/91/80/06/527918006.db2.gz VWJGYPFYGDYLNL-RYUDHWBXSA-N 0 0 280.372 -1.029 10 0 CAAERN CCN(CC(N)=O)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000191724372 527978724 /nfs/dbraw/zinc/97/87/24/527978724.db2.gz LXFVHGMFJBTRBP-VIFPVBQESA-N 0 0 270.333 -1.483 10 0 CAAERN CCOC(=O)[C@H]1CCCN(C(=O)[C@H](N)CC(N)=O)C1 ZINC000261580787 528061294 /nfs/dbraw/zinc/06/12/94/528061294.db2.gz QFSCTJJJBDACJZ-DTWKUNHWSA-N 0 0 271.317 -1.009 10 0 CAAERN CCNC(=O)NC(=O)CN1CCCN(C)C(=O)C1 ZINC000191109691 528161461 /nfs/dbraw/zinc/16/14/61/528161461.db2.gz JCEGQMAPZKNGEU-UHFFFAOYSA-N 0 0 256.306 -1.004 10 0 CAAERN CCNC(=O)NC(=O)CN1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000120931156 528163525 /nfs/dbraw/zinc/16/35/25/528163525.db2.gz WJXPMHQEMXEXTF-NXEZZACHSA-N 0 0 270.333 -1.153 10 0 CAAERN CCN(CCCNC(=O)[C@H]1COCCN1)S(C)(=O)=O ZINC000088371239 528456668 /nfs/dbraw/zinc/45/66/68/528456668.db2.gz OQHDGBWNNHVAKI-SNVBAGLBSA-N 0 0 293.389 -1.237 10 0 CAAERN CCCNS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000336728853 528522121 /nfs/dbraw/zinc/52/21/21/528522121.db2.gz XADGAIWFVAZWFY-VIFPVBQESA-N 0 0 265.335 -1.457 10 0 CAAERN CC(C)n1nnnc1CN1CCOC[C@H]1C(N)=O ZINC000092228610 528700316 /nfs/dbraw/zinc/70/03/16/528700316.db2.gz CGKKYILHLVALRN-QMMMGPOBSA-N 0 0 254.294 -1.060 10 0 CAAERN CC(C)N(C)C(=O)CN1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000152941464 528797041 /nfs/dbraw/zinc/79/70/41/528797041.db2.gz KOAOKQGAZUSZHJ-SNVBAGLBSA-N 0 0 282.344 -1.504 10 0 CAAERN CC1(C)C(=O)NCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000114898132 528865646 /nfs/dbraw/zinc/86/56/46/528865646.db2.gz CZXSLOQGFFZMIU-SNVBAGLBSA-N 0 0 296.371 -1.079 10 0 CAAERN O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1 ZINC000005187775 560201184 /nfs/dbraw/zinc/20/11/84/560201184.db2.gz YLGQIXNQPPIMQK-UHFFFAOYSA-N 0 0 268.273 -2.707 10 0 in-vitro CAAERN CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000221178242 545499236 /nfs/dbraw/zinc/49/92/36/545499236.db2.gz FTYOLWJBMHEQHJ-NXEZZACHSA-N 0 0 292.357 -1.370 10 0 CAAERN CS(=O)(=O)c1cnn(C[C@@H](O)CN2CCOCC2)c1 ZINC000725251001 545500826 /nfs/dbraw/zinc/50/08/26/545500826.db2.gz CAKWJDGKUVCDNS-JTQLQIEISA-N 0 0 289.357 -1.020 10 0 CAAERN COC(=O)[C@@H](Cn1cc(S(C)(=O)=O)cn1)NC(C)=O ZINC000725250615 545501144 /nfs/dbraw/zinc/50/11/44/545501144.db2.gz JYYBFRUYBZYSIJ-SECBINFHSA-N 0 0 289.313 -1.036 10 0 CAAERN O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1C[NH2+]CCO1 ZINC000725258606 545502849 /nfs/dbraw/zinc/50/28/49/545502849.db2.gz VBURNJRIAMXDBV-SECBINFHSA-N 0 0 251.290 -1.046 10 0 CAAERN CCOC(=O)CS(=O)(=O)N=S1(=O)CCNCC1 ZINC000725261175 545502979 /nfs/dbraw/zinc/50/29/79/545502979.db2.gz SMSMBPGTAKCREC-UHFFFAOYSA-N 0 0 284.359 -1.050 10 0 CAAERN C[C@H]1CN(C)CCN1C(=O)CN1CCS(=O)(=O)CC1 ZINC000329275953 545506891 /nfs/dbraw/zinc/50/68/91/545506891.db2.gz KXUPFLMVEUUSLY-NSHDSACASA-N 0 0 289.401 -1.121 10 0 CAAERN CCN1CCN(CC(=O)N2CCN(C)C[C@H]2C)C(=O)C1=O ZINC000329296766 545508007 /nfs/dbraw/zinc/50/80/07/545508007.db2.gz SYKBGOPRAGGNSN-LLVKDONJSA-N 0 0 296.371 -1.160 10 0 CAAERN CN(C)C(=O)CN(C)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000247992622 545509201 /nfs/dbraw/zinc/50/92/01/545509201.db2.gz LVBWTPOSJUBIKD-JTQLQIEISA-N 0 0 284.360 -1.270 10 0 CAAERN CN(C)C(=O)NCCNC(=O)C1=NNC(=O)CC1 ZINC000133473167 545509343 /nfs/dbraw/zinc/50/93/43/545509343.db2.gz XCOUJWYTNSNSQP-UHFFFAOYSA-N 0 0 255.278 -1.360 10 0 CAAERN O=C(CN1CCOCC1=O)N1C[C@H](O)C[C@@H]1CO ZINC000329859653 545510754 /nfs/dbraw/zinc/51/07/54/545510754.db2.gz OXVJUXYVIJLXJL-RKDXNWHRSA-N 0 0 258.274 -2.201 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000408060213 545514424 /nfs/dbraw/zinc/51/44/24/545514424.db2.gz CNKAJCBMDKCUBE-BQBZGAKWSA-N 0 0 269.298 -2.029 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@H]2OCCN(C)[C@H]2C1 ZINC000408061925 545515971 /nfs/dbraw/zinc/51/59/71/545515971.db2.gz XPZSKPFIYXAJDQ-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN CC(C)(NS(C)(=O)=O)C(=O)N[C@@H]1CCCNC1=O ZINC000408231672 545520027 /nfs/dbraw/zinc/52/00/27/545520027.db2.gz OIFJLKKQUJCWBN-SSDOTTSWSA-N 0 0 277.346 -1.291 10 0 CAAERN CCN1CCN(CC(=O)N[C@H]2CCO[C@@H]2C)C(=O)C1=O ZINC000332774655 545523992 /nfs/dbraw/zinc/52/39/92/545523992.db2.gz XQPWFHYXCBJHSD-ZJUUUORDSA-N 0 0 283.328 -1.029 10 0 CAAERN CN1CCO[C@@H](C(=O)N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000285115575 545530870 /nfs/dbraw/zinc/53/08/70/545530870.db2.gz NCGKMNMHTHETAR-HBNTYKKESA-N 0 0 281.316 -1.335 10 0 CAAERN C[C@H](C(=O)N(C)C)N1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000247992241 545532056 /nfs/dbraw/zinc/53/20/56/545532056.db2.gz JOAYFANCHUQTNG-BDAKNGLRSA-N 0 0 268.317 -1.894 10 0 CAAERN CN(C)C(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370415 545538733 /nfs/dbraw/zinc/53/87/33/545538733.db2.gz CYZIZRZPGCEYMK-LLVKDONJSA-N 0 0 284.360 -1.793 10 0 CAAERN COC(=O)CS(=O)(=O)NC[C@@H](N)C(F)(F)F ZINC000669380469 545546305 /nfs/dbraw/zinc/54/63/05/545546305.db2.gz NXPHHCBRZRBXRL-SCSAIBSYSA-N 0 0 264.225 -1.032 10 0 CAAERN COCCNC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675056888 545557233 /nfs/dbraw/zinc/55/72/33/545557233.db2.gz RDSLGSIHCQKKJB-BDAKNGLRSA-N 0 0 277.346 -1.587 10 0 CAAERN CCS(=O)(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675057247 545557258 /nfs/dbraw/zinc/55/72/58/545557258.db2.gz ZDBXQXFJAJTNNP-SFYZADRCSA-N 0 0 268.360 -1.593 10 0 CAAERN CNS(=O)(=O)Cc1cccc2c1=NS(=O)(=O)N=2 ZINC000675063729 545557603 /nfs/dbraw/zinc/55/76/03/545557603.db2.gz MPMDOIFVIFHWQP-UHFFFAOYSA-N 0 0 275.311 -1.767 10 0 CAAERN CCCS(=O)(=O)NC[C@@H]1CNCCS1(=O)=O ZINC000675074930 545558207 /nfs/dbraw/zinc/55/82/07/545558207.db2.gz JZNISOLXLDHUFV-QMMMGPOBSA-N 0 0 270.376 -1.298 10 0 CAAERN COC(=O)CC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 ZINC000675075509 545558290 /nfs/dbraw/zinc/55/82/90/545558290.db2.gz QIKQBLFHSFAUJF-ZETCQYMHSA-N 0 0 277.302 -2.090 10 0 CAAERN CCS(=O)(=O)NC[C@H]1CNCCS1(=O)=O ZINC000675075730 545558523 /nfs/dbraw/zinc/55/85/23/545558523.db2.gz PYTMVQVIEZJZGQ-SSDOTTSWSA-N 0 0 256.349 -1.688 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000311214193 545576138 /nfs/dbraw/zinc/57/61/38/545576138.db2.gz QSUGXVBLUWZMNJ-IUCAKERBSA-N 0 0 279.362 -1.340 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)NC[C@H]1CCC[C@H]1O ZINC000311214194 545576525 /nfs/dbraw/zinc/57/65/25/545576525.db2.gz QSUGXVBLUWZMNJ-RKDXNWHRSA-N 0 0 279.362 -1.340 10 0 CAAERN CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@]34CO4)[C@]2(CO)C[C@@H]1O ZINC000257749155 560041676 /nfs/dbraw/zinc/04/16/76/560041676.db2.gz ZAXZBJSXSOISTF-IPAQCZLMSA-N 0 0 298.335 -1.046 10 0 endogenous,in-man CAAERN Cc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1 ZINC000004098993 560196334 /nfs/dbraw/zinc/19/63/34/560196334.db2.gz MXURVUIFJOLZNZ-SVFDORGDSA-N 0 0 261.230 -1.838 10 0 in-vitro CAAERN NC(=[NH2+])NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000004655041 560199523 /nfs/dbraw/zinc/19/95/23/560199523.db2.gz GSDBGCKBBJVPNC-BYPYZUCNSA-N 0 0 270.182 -1.985 10 0 in-vitro CAAERN Nc1nc2ncc([C@@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 ZINC000017176122 571740010 /nfs/dbraw/zinc/74/00/10/571740010.db2.gz BMQYVXCPAOLZOK-UJURSFKZSA-N 0 0 253.218 -2.318 10 0 endogenous,in-man CAAERN NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000033995140 571749052 /nfs/dbraw/zinc/74/90/52/571749052.db2.gz WSDOHRLQDGAOGU-BQBZGAKWSA-N 0 0 269.261 -2.276 10 0 endogenous,in-man CAAERN CCOC(=O)c1nc2ncc(S(N)(=O)=O)cn2n1 ZINC000669372177 570350653 /nfs/dbraw/zinc/35/06/53/570350653.db2.gz LABJDLBXIYWEST-UHFFFAOYSA-N 0 0 271.258 -1.052 10 0 CAAERN C[C@@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O ZINC000199120779 570379438 /nfs/dbraw/zinc/37/94/38/570379438.db2.gz SAHIJEYUSDHHGL-KMHNAULVSA-N 0 0 275.236 -1.694 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](NC(C)=O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000005639325 570380179 /nfs/dbraw/zinc/38/01/79/570380179.db2.gz OWBWAAATLIDQLH-IGORNWKESA-N 0 0 262.262 -2.934 10 0 CAAERN [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533727 571687196 /nfs/dbraw/zinc/68/71/96/571687196.db2.gz OAMLVOVXNKILLQ-NKWVEPMBSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533726 571687130 /nfs/dbraw/zinc/68/71/30/571687130.db2.gz OAMLVOVXNKILLQ-RNFRBKRXSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556675 571687221 /nfs/dbraw/zinc/68/72/21/571687221.db2.gz CIOWSLJGLSUOME-RNFRBKRXSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN NC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040479042 571763121 /nfs/dbraw/zinc/76/31/21/571763121.db2.gz BCLVLAZXTOULCD-VQVTYTSYSA-N 0 0 259.262 -2.456 10 0 endogenous,in-man CAAERN NC(=O)CC[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040479044 571763304 /nfs/dbraw/zinc/76/33/04/571763304.db2.gz BCLVLAZXTOULCD-DSYKOEDSSA-N 0 0 259.262 -2.456 10 0 endogenous,in-man CAAERN NC(=O)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000050027888 571769496 /nfs/dbraw/zinc/76/94/96/571769496.db2.gz ONWMQORSVZYVNH-NXEZZACHSA-N 0 0 295.295 -1.293 10 0 endogenous,in-man CAAERN Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)CO ZINC000003869414 574412023 /nfs/dbraw/zinc/41/20/23/574412023.db2.gz XKQZIXVJVUPORE-RPDRRWSUSA-N 0 0 276.249 -3.868 10 0 endogenous,in-man CAAERN NC(=O)CC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040479043 574414791 /nfs/dbraw/zinc/41/47/91/574414791.db2.gz BCLVLAZXTOULCD-LYFYHCNISA-N 0 0 259.262 -2.456 10 0 endogenous,in-man CAAERN NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000050026817 574414864 /nfs/dbraw/zinc/41/48/64/574414864.db2.gz QCGCETFHYOEVAI-WDSKDSINSA-N 0 0 289.292 -2.379 10 0 endogenous,in-vitro CAAERN Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O ZINC000003871600 581100324 /nfs/dbraw/zinc/10/03/24/581100324.db2.gz UGRNVLGKAGREKS-MTSNSDSCSA-N 0 0 265.273 -1.316 10 0 CAAERN O=S1(=O)CC[C@]2(C1)NC[C@]1(COCCN1)CO2 ZINC000757142255 582109102 /nfs/dbraw/zinc/10/91/02/582109102.db2.gz KTMJFABDFZOEGZ-UWVGGRQHSA-N 0 0 262.331 -1.520 10 0 CAAERN C[C@H](C(N)=S)S(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757155879 582109126 /nfs/dbraw/zinc/10/91/26/582109126.db2.gz INHCYOIKBFUKKV-UHNVWZDZSA-N 0 0 251.333 -1.450 10 0 CAAERN CN1C(=O)CN=C1NC(=O)CC[C@@H]1CCC(=O)N1 ZINC000898774048 582119979 /nfs/dbraw/zinc/11/99/79/582119979.db2.gz SFBYZMLFJLBPJP-ZETCQYMHSA-N 0 0 252.274 -1.011 10 0 CAAERN CC(=O)N1CC(OCC(=O)NN2C(=O)[C@@H](C)N(C)C2=O)C1 ZINC000899038980 582120336 /nfs/dbraw/zinc/12/03/36/582120336.db2.gz SRGCNSQKDUGALH-SSDOTTSWSA-N 0 0 298.299 -1.453 10 0 CAAERN NS(=O)(=O)C[C@@H]1OCC[C@]12CCS(=O)(=O)C2 ZINC000757213382 582169254 /nfs/dbraw/zinc/16/92/54/582169254.db2.gz SNYKYMCDZXATOV-JGVFFNPUSA-N 0 0 269.344 -1.131 10 0 CAAERN NS(=O)(=O)C[C@@H]1OCC[C@@]12CCS(=O)(=O)C2 ZINC000757213393 582169382 /nfs/dbraw/zinc/16/93/82/582169382.db2.gz SNYKYMCDZXATOV-YUMQZZPRSA-N 0 0 269.344 -1.131 10 0 CAAERN CCS(=O)(=O)CCN1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000122132811 582256394 /nfs/dbraw/zinc/25/63/94/582256394.db2.gz KCKDHSPIJGMJHL-BDAKNGLRSA-N 0 0 264.347 -1.004 10 0 CAAERN CN(C)C(=O)CN1CC[NH+]([C@@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071995 582278141 /nfs/dbraw/zinc/27/81/41/582278141.db2.gz VOLOVGNIGYTCNC-ZDUSSCGKSA-N 0 0 285.344 -1.064 10 0 CAAERN Cn1c2[nH]c(N[C@@H]3CCCNC3=O)nc2c(=O)n(C)c1=O ZINC000050396751 656020973 /nfs/dbraw/zinc/02/09/73/656020973.db2.gz IHKRFWZTZFVGSE-ZCFIWIBFSA-N 0 0 292.299 -1.349 10 0 CAAERN C[C@H]1OCCN(C(=O)Cn2cnnn2)[C@@H]1C(N)=O ZINC000408065241 656024521 /nfs/dbraw/zinc/02/45/21/656024521.db2.gz NERPDIZRLUEXAT-SVRRBLITSA-N 0 0 254.250 -2.226 10 0 CAAERN Cn1c2[nH]c(N3CCC[C@H]3CO)nc2c(=O)n(C)c1=O ZINC000048865392 656033860 /nfs/dbraw/zinc/03/38/60/656033860.db2.gz WLBUICLSLGWUKQ-ZETCQYMHSA-N 0 0 279.300 -1.079 10 0 CAAERN O=c1c2c([n-]n1CCO)CN(C[C@]1(O)CCC[NH2+]C1)CC2 ZINC000072423611 656038848 /nfs/dbraw/zinc/03/88/48/656038848.db2.gz PLGLNUBJHSSYRT-AWEZNQCLSA-N 0 0 296.371 -1.359 10 0 CAAERN O=S(=O)(N1CCNCC1)N1CCO[C@@H](CO)C1 ZINC000168142396 656064244 /nfs/dbraw/zinc/06/42/44/656064244.db2.gz PFFPEJWEZMLCCZ-SECBINFHSA-N 0 0 265.335 -2.171 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@@H]1C ZINC000094819827 656110569 /nfs/dbraw/zinc/11/05/69/656110569.db2.gz RFKZVZJUXHOTTG-IUCAKERBSA-N 0 0 295.295 -1.196 10 0 CAAERN COC(=O)[C@@](C)(CO)NC(=O)[C@@H]1CN(C)C[C@H](C)O1 ZINC000909592242 656132086 /nfs/dbraw/zinc/13/20/86/656132086.db2.gz AZTUYHUBCOOSRV-HOTUBEGUSA-N 0 0 274.317 -1.254 10 0 CAAERN CCNS(=O)(=O)CCNC(=O)[C@@H]1COCCN1 ZINC000226337845 656137657 /nfs/dbraw/zinc/13/76/57/656137657.db2.gz NGQXNZJVKXENFQ-QMMMGPOBSA-N 0 0 265.335 -1.970 10 0 CAAERN C/C=C\[C@H](O)C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000900150427 656165471 /nfs/dbraw/zinc/16/54/71/656165471.db2.gz IUYYQZIUXBRGSN-UZAOFVRNSA-N 0 0 258.318 -1.267 10 0 CAAERN C/C=C/[C@H](O)C(=O)NC[C@H](O)CN1CCOCC1 ZINC000900150429 656165483 /nfs/dbraw/zinc/16/54/83/656165483.db2.gz IUYYQZIUXBRGSN-ZNRGBCAMSA-N 0 0 258.318 -1.267 10 0 CAAERN CN1CCO[C@H](CNC(=O)[C@H]2OCCN(C)C2=O)C1 ZINC000900437104 656167097 /nfs/dbraw/zinc/16/70/97/656167097.db2.gz AUUXULYQKMKBMR-NXEZZACHSA-N 0 0 271.317 -1.710 10 0 CAAERN Cn1cc(C(=O)NC[C@@H]2CN(C)CCO2)n(C)c1=O ZINC000900440661 656167255 /nfs/dbraw/zinc/16/72/55/656167255.db2.gz WUVRSUHWWOHGJK-SECBINFHSA-N 0 0 268.317 -1.216 10 0 CAAERN CN1CCO[C@H](C(=O)N[C@@H]2CCCNC2=O)C1=O ZINC000900440652 656167471 /nfs/dbraw/zinc/16/74/71/656167471.db2.gz JGZPBGIGYGDBGY-HTQZYQBOSA-N 0 0 255.274 -1.762 10 0 CAAERN O=C(CN1CCNC(=O)C1)N1CCC[C@H](n2cncn2)C1 ZINC000900578457 656168700 /nfs/dbraw/zinc/16/87/00/656168700.db2.gz VYOZLCZFWCNAIJ-NSHDSACASA-N 0 0 292.343 -1.127 10 0 CAAERN CC[C@@H](O)CN1CCN(C(=O)CN2CCNC(=O)C2)CC1 ZINC000900600665 656168851 /nfs/dbraw/zinc/16/88/51/656168851.db2.gz JTKZREDCTGUBRJ-GFCCVEGCSA-N 0 0 298.387 -1.667 10 0 CAAERN O=C(CN1CCNC(=O)C1)N1CCC[C@@H](n2cncn2)C1 ZINC000900578456 656169117 /nfs/dbraw/zinc/16/91/17/656169117.db2.gz VYOZLCZFWCNAIJ-LLVKDONJSA-N 0 0 292.343 -1.127 10 0 CAAERN O=C(CO)NCCC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000907508776 656198436 /nfs/dbraw/zinc/19/84/36/656198436.db2.gz WOJGQWXOKLNORS-UHFFFAOYSA-N 0 0 283.328 -1.388 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@H]2OCCN(C)C2=O)C1 ZINC000907642036 656200900 /nfs/dbraw/zinc/20/09/00/656200900.db2.gz DIRAKGKDGJWFFZ-VIFPVBQESA-N 0 0 255.274 -1.810 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN2CCNC(=O)C2)C1 ZINC000908091340 656207569 /nfs/dbraw/zinc/20/75/69/656207569.db2.gz BUMMXIHYEWPEOG-UWVGGRQHSA-N 0 0 271.317 -1.974 10 0 CAAERN C[C@H]1[C@H](O)CCCN1C(=O)CN1CCNC(=O)C1 ZINC000908697047 656215948 /nfs/dbraw/zinc/21/59/48/656215948.db2.gz KJVRKXRVKISICT-VHSXEESVSA-N 0 0 255.318 -1.210 10 0 CAAERN CC(=O)NCC(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909150061 656218606 /nfs/dbraw/zinc/21/86/06/656218606.db2.gz SVVOPSGEYPHXFB-KKZNHRDASA-N 0 0 252.274 -1.190 10 0 CAAERN CN(C)S(=O)(=O)N(C)CC(=O)N1CCOC[C@@H]1CO ZINC000912415043 656260024 /nfs/dbraw/zinc/26/00/24/656260024.db2.gz BLSRADSIZJMYLI-VIFPVBQESA-N 0 0 295.361 -2.056 10 0 CAAERN O=C(CN1CCNC(=O)C1)N1CCOC[C@H]1CO ZINC000912429776 656260041 /nfs/dbraw/zinc/26/00/41/656260041.db2.gz CNXUWTVFHVQZMY-SECBINFHSA-N 0 0 257.290 -2.362 10 0 CAAERN CCN1CCO[C@H](C(=O)N2CCOC[C@@H]2CO)C1 ZINC000912421544 656260319 /nfs/dbraw/zinc/26/03/19/656260319.db2.gz QMPZHMVGYVFAGD-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@H]1CN(C)C[C@@H](C(=O)Nn2ccc(=O)[nH]c2=O)O1 ZINC000913239708 656279743 /nfs/dbraw/zinc/27/97/43/656279743.db2.gz PPAHYMAFPJIXRY-YUMQZZPRSA-N 0 0 268.273 -1.262 10 0 CAAERN Cn1c2[nH]c(N3CCO[C@H](CO)C3)nc2c(=O)n(C)c1=O ZINC000167755377 656303358 /nfs/dbraw/zinc/30/33/58/656303358.db2.gz QZUOEUIHPAAWGC-ZETCQYMHSA-N 0 0 295.299 -1.842 10 0 CAAERN COCCN1C[C@@H](C(=O)N2CCOC[C@H]2CO)CC1=O ZINC000168573327 656306116 /nfs/dbraw/zinc/30/61/16/656306116.db2.gz BSMIPKNMUJPHDZ-WDEREUQCSA-N 0 0 286.328 -1.299 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N1CCOC[C@H]1CO ZINC000168597735 656306733 /nfs/dbraw/zinc/30/67/33/656306733.db2.gz GLHPSKVVIHMRJB-SNVBAGLBSA-N 0 0 292.295 -1.284 10 0 CAAERN O=C(CCN1CCOCC1)N1CCOC[C@H]1CO ZINC000169805650 656314446 /nfs/dbraw/zinc/31/44/46/656314446.db2.gz DNWIECWBXCBMAO-LLVKDONJSA-N 0 0 258.318 -1.072 10 0 CAAERN CN1C(=O)OC[C@@H]1C(=O)NCCN1CCOCC1 ZINC000062619668 656321847 /nfs/dbraw/zinc/32/18/47/656321847.db2.gz AIUYCJUBCKGAOW-SECBINFHSA-N 0 0 257.290 -1.115 10 0 CAAERN CN1C(=O)OC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000062631765 656322387 /nfs/dbraw/zinc/32/23/87/656322387.db2.gz VRLCMKJVIMSQMZ-RQJHMYQMSA-N 0 0 262.287 -1.260 10 0 CAAERN CN1C(=O)OC[C@@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000062631772 656322420 /nfs/dbraw/zinc/32/24/20/656322420.db2.gz VRLCMKJVIMSQMZ-NKWVEPMBSA-N 0 0 262.287 -1.260 10 0 CAAERN C[C@H](C(=O)NC[C@H](O)C(F)(F)F)N1CCNCC1=O ZINC000705761702 656775221 /nfs/dbraw/zinc/77/52/21/656775221.db2.gz LDXQCOGMWSYRAG-RQJHMYQMSA-N 0 0 283.250 -1.154 10 0 CAAERN CN1N=C(C(=O)N[C@H]2CCOC[C@@H]2O)CCC1=O ZINC000706788123 656787829 /nfs/dbraw/zinc/78/78/29/656787829.db2.gz GISPGQRZTJKLJN-CBAPKCEASA-N 0 0 255.274 -1.139 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)CCS(C)(=O)=O)C[C@H]1CO ZINC000709139461 656792365 /nfs/dbraw/zinc/79/23/65/656792365.db2.gz ZFLHZAQHHKCKMC-BDAKNGLRSA-N 0 0 285.387 -1.079 10 0 CAAERN CCN(CC(=O)OC)C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000707332066 656793102 /nfs/dbraw/zinc/79/31/02/656793102.db2.gz KVJQPCNEYCJYBY-SECBINFHSA-N 0 0 292.357 -1.215 10 0 CAAERN CC(C)S(=O)(=O)CCN1CCOC[C@H]1C(N)=O ZINC000092229234 656912973 /nfs/dbraw/zinc/91/29/73/656912973.db2.gz OGYDWSLXJPDPGW-VIFPVBQESA-N 0 0 264.347 -1.004 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@@H]1C ZINC000094819829 656920762 /nfs/dbraw/zinc/92/07/62/656920762.db2.gz RFKZVZJUXHOTTG-DTWKUNHWSA-N 0 0 295.295 -1.196 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)Cn2cnnn2)C[C@H]1C ZINC000094818714 656920853 /nfs/dbraw/zinc/92/08/53/656920853.db2.gz FXKMTCRJGRLXEH-SFYZADRCSA-N 0 0 253.262 -1.059 10 0 CAAERN CN1CCC[C@@H](NC(=O)C[C@H]2CS(=O)(=O)CCN2)C1 ZINC000250614054 656944261 /nfs/dbraw/zinc/94/42/61/656944261.db2.gz NLJZNFCWUDEQBE-MNOVXSKESA-N 0 0 289.401 -1.027 10 0 CAAERN CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000713234066 955082074 /nfs/dbraw/zinc/08/20/74/955082074.db2.gz JRXANUPLJVMFLX-DTWKUNHWSA-N 0 0 259.306 -1.552 10 0 CAAERN C[C@@](O)(C[N@@H+]1CC[C@@H](NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702958717 977135267 /nfs/dbraw/zinc/13/52/67/977135267.db2.gz MHBGOJNEPKYQHM-VXNVDRBHSA-N 0 0 266.319 -1.555 10 0 CAAERN C[C@@H](C(=O)NC(C)(C)C(=O)[O-])N1CCNCC1=O ZINC000705755415 977291609 /nfs/dbraw/zinc/29/16/09/977291609.db2.gz WAROIVNQMOGAAN-ZETCQYMHSA-N 0 0 257.290 -1.214 10 0 CAAERN CC(C)(CC(N)=O)[NH2+][C@H]1CCN(CC(=O)[O-])C1=O ZINC000694753492 954783519 /nfs/dbraw/zinc/78/35/19/954783519.db2.gz YEMMFLCXWAIQII-ZETCQYMHSA-N 0 0 257.290 -1.085 10 0 CAAERN C[C@]1(CO)C[C@@H](O)CN1CCS(=O)(=O)CC(=O)[O-] ZINC000698138649 954839187 /nfs/dbraw/zinc/83/91/87/954839187.db2.gz POQZDWJYBNNOGW-PSASIEDQSA-N 0 0 281.330 -1.697 10 0 CAAERN C[C@@]1(CO)C[C@H](O)CN1CCS(=O)(=O)CC(=O)[O-] ZINC000698138652 954839426 /nfs/dbraw/zinc/83/94/26/954839426.db2.gz POQZDWJYBNNOGW-WPRPVWTQSA-N 0 0 281.330 -1.697 10 0 CAAERN C[C@H](O)C[N@H+](CCO)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000702240180 954899546 /nfs/dbraw/zinc/89/95/46/954899546.db2.gz LAXWTQFLZCKMNZ-IUCAKERBSA-N 0 0 260.290 -1.653 10 0 CAAERN NC(=O)[C@@H]1C[NH+]([C@H](C(=O)[O-])C2CC2)C[C@H]1C(N)=O ZINC000703608861 954913897 /nfs/dbraw/zinc/91/38/97/954913897.db2.gz GNAHGJAQBICYFG-PRJMDXOYSA-N 0 0 255.274 -1.632 10 0 CAAERN NC(=O)[C@H]1C[N@@H+]([C@@H](C(=O)[O-])C2CC2)C[C@H]1C(N)=O ZINC000703608858 954914016 /nfs/dbraw/zinc/91/40/16/954914016.db2.gz GNAHGJAQBICYFG-GJMOJQLCSA-N 0 0 255.274 -1.632 10 0 CAAERN O=C([O-])CN1CC[C@H]([NH+]2C[C@@H](CO)[C@H](CO)C2)C1=O ZINC000704497580 954926798 /nfs/dbraw/zinc/92/67/98/954926798.db2.gz IICXYBLZKQXXAM-GUBZILKMSA-N 0 0 272.301 -1.796 10 0 CAAERN COC[C@@]1(C(=O)[O-])C[N@H+](CCC(=O)NC(N)=O)CCO1 ZINC000711544973 955048771 /nfs/dbraw/zinc/04/87/71/955048771.db2.gz FQWBOPURXJTTMU-LLVKDONJSA-N 0 0 289.288 -1.627 10 0 CAAERN COC[C@H](O)C[N@@H+]1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711578671 955055886 /nfs/dbraw/zinc/05/58/86/955055886.db2.gz HENROOQNVSVARA-MWLCHTKSSA-N 0 0 263.290 -1.204 10 0 CAAERN CNC(=O)CC[N@@H+]1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711577888 955056584 /nfs/dbraw/zinc/05/65/84/955056584.db2.gz BVPZCGZMAGZKEB-LLVKDONJSA-N 0 0 260.290 -1.076 10 0 CAAERN C[NH+](C)C[C@]1(O)CCN(C(=O)COCC(=O)[O-])C1 ZINC000713655287 955098481 /nfs/dbraw/zinc/09/84/81/955098481.db2.gz NNTPZMPQWSYIRS-LLVKDONJSA-N 0 0 260.290 -1.387 10 0 CAAERN COC(=O)CC[N@H+](CCN1C(=O)CNC1=O)CC(=O)[O-] ZINC000715819522 955121302 /nfs/dbraw/zinc/12/13/02/955121302.db2.gz FSROURIZWLJQAK-UHFFFAOYSA-N 0 0 287.272 -1.512 10 0 CAAERN COC[C@@](C)(CO)[NH2+]CCS(=O)(=O)CC(=O)[O-] ZINC000716809809 955135653 /nfs/dbraw/zinc/13/56/53/955135653.db2.gz AULRWCMXUTZMNH-SECBINFHSA-N 0 0 269.319 -1.527 10 0 CAAERN O=C([O-])CS(=O)(=O)CC[NH2+]CC1(CO)COC1 ZINC000717613268 955142320 /nfs/dbraw/zinc/14/23/20/955142320.db2.gz SUOVWQGWMPRRRP-UHFFFAOYSA-N 0 0 267.303 -1.916 10 0 CAAERN CO[C@@H]1CCOC[C@H]1[NH2+]CCS(=O)(=O)CC(=O)[O-] ZINC000724854601 955213462 /nfs/dbraw/zinc/21/34/62/955213462.db2.gz QARDHMPDSQAGRV-RKDXNWHRSA-N 0 0 281.330 -1.121 10 0 CAAERN C[C@]1(CO)C[C@H](O)C[N@@H+]1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000698151738 968971325 /nfs/dbraw/zinc/97/13/25/968971325.db2.gz GQUIKPCKNFVDBV-YGOYTEALSA-N 0 0 272.301 -1.511 10 0 CAAERN O=C([O-])CS(=O)(=O)CC[NH2+]C[C@@]1(O)CCSC1 ZINC000702310054 968994708 /nfs/dbraw/zinc/99/47/08/968994708.db2.gz ISIPESUNRCBIOX-VIFPVBQESA-N 0 0 283.371 -1.057 10 0 CAAERN COC(=O)CC[N@H+](CCC(=O)NC(N)=O)CC(=O)[O-] ZINC000715797029 969084508 /nfs/dbraw/zinc/08/45/08/969084508.db2.gz PUAYOEULCARWHS-UHFFFAOYSA-N 0 0 275.261 -1.479 10 0 CAAERN COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@@H]1C[NH2+]CCN1C ZINC000686091841 976098050 /nfs/dbraw/zinc/09/80/50/976098050.db2.gz QJZWNERVHJPMAO-GWCFXTLKSA-N 0 0 285.344 -1.018 10 0 CAAERN COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@H]1C[NH2+]CCN1C ZINC000686091845 976098356 /nfs/dbraw/zinc/09/83/56/976098356.db2.gz QJZWNERVHJPMAO-MFKMUULPSA-N 0 0 285.344 -1.018 10 0 CAAERN CN1CC[NH2+]C[C@@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000686126405 976098945 /nfs/dbraw/zinc/09/89/45/976098945.db2.gz MEKYYSRAFZVPHW-BDAKNGLRSA-N 0 0 257.290 -1.798 10 0 CAAERN CN1CC[NH2+]C[C@H]1C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000686126409 976099124 /nfs/dbraw/zinc/09/91/24/976099124.db2.gz MEKYYSRAFZVPHW-DTWKUNHWSA-N 0 0 257.290 -1.798 10 0 CAAERN COC[C@](C)(NC(=O)[C@H]1C[NH2+]CCN1C)C(=O)[O-] ZINC000686125128 976099804 /nfs/dbraw/zinc/09/98/04/976099804.db2.gz ISAJJJROZPUYRR-KCJUWKMLSA-N 0 0 259.306 -1.504 10 0 CAAERN CN1CC[NH2+]C[C@H]1C(=O)N1CCO[C@H](CC(=O)[O-])C1 ZINC000686129742 976101318 /nfs/dbraw/zinc/10/13/18/976101318.db2.gz YFVMMXBUKIUIDP-ZJUUUORDSA-N 0 0 271.317 -1.408 10 0 CAAERN CN1CC[NH2+]C[C@@H]1C(=O)N1CCO[C@H](CC(=O)[O-])C1 ZINC000686129739 976101487 /nfs/dbraw/zinc/10/14/87/976101487.db2.gz YFVMMXBUKIUIDP-NXEZZACHSA-N 0 0 271.317 -1.408 10 0 CAAERN O=C([O-])C[C@H]1C(=O)NCCN1C[C@@H]1COCCO1 ZINC000690604822 976323647 /nfs/dbraw/zinc/32/36/47/976323647.db2.gz CIJFYWCFHKGAFS-BDAKNGLRSA-N 0 0 258.274 -1.323 10 0 CAAERN C/C(=C\C[N@@H+]1C[C@H](C(N)=O)[C@H](C(N)=O)C1)C(=O)[O-] ZINC000693357046 976600762 /nfs/dbraw/zinc/60/07/62/976600762.db2.gz ARBNMLCJIRPHPN-GYCWBDGOSA-N 0 0 255.274 -1.464 10 0 CAAERN C[C@](O)(C[N@@H+]1C[C@H](C(N)=O)[C@H](C(N)=O)C1)C(=O)[O-] ZINC000693444385 976634498 /nfs/dbraw/zinc/63/44/98/976634498.db2.gz MCDUMSOAAULRDS-ZTNVNUCQSA-N 0 0 259.262 -2.659 10 0 CAAERN NC(=O)[C@@H]1C[NH+](Cc2cc(C(=O)[O-])co2)C[C@H]1C(N)=O ZINC000693441711 976634780 /nfs/dbraw/zinc/63/47/80/976634780.db2.gz BUQVLPPMDUAEDO-RKDXNWHRSA-N 0 0 281.268 -1.004 10 0 CAAERN C[C@](O)(C[NH+]1C[C@@H](C(N)=O)[C@H](C(N)=O)C1)C(=O)[O-] ZINC000693444382 976634954 /nfs/dbraw/zinc/63/49/54/976634954.db2.gz MCDUMSOAAULRDS-DGAHNEANSA-N 0 0 259.262 -2.659 10 0 CAAERN [NH3+][C@H]1C[C@H](C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])C1 ZINC000693605353 976647078 /nfs/dbraw/zinc/64/70/78/976647078.db2.gz HWZJXELRRVVPBS-FXQIFTODSA-N 0 0 255.274 -1.475 10 0 CAAERN COC[C@@](C)([NH2+]CCN1C(=O)CNC1=O)C(=O)[O-] ZINC000695065808 976773844 /nfs/dbraw/zinc/77/38/44/976773844.db2.gz PTVOFRDCHMJRNJ-SNVBAGLBSA-N 0 0 259.262 -1.383 10 0 CAAERN O=C([O-])[C@H]1C[C@@H](O)C[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000695178273 976786529 /nfs/dbraw/zinc/78/65/29/976786529.db2.gz ZPBLMYKEUZKCCP-JGVFFNPUSA-N 0 0 271.273 -1.694 10 0 CAAERN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000695178270 976786574 /nfs/dbraw/zinc/78/65/74/976786574.db2.gz ZPBLMYKEUZKCCP-HTQZYQBOSA-N 0 0 271.273 -1.694 10 0 CAAERN O=C([O-])[C@@H]1C[C@H](O)C[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000695178276 976787093 /nfs/dbraw/zinc/78/70/93/976787093.db2.gz ZPBLMYKEUZKCCP-SFYZADRCSA-N 0 0 271.273 -1.694 10 0 CAAERN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1CCN1C(=O)CNC1=O ZINC000695239327 976789023 /nfs/dbraw/zinc/78/90/23/976789023.db2.gz XUHJTVUQPYBDSU-RQJHMYQMSA-N 0 0 257.246 -1.942 10 0 CAAERN C[C@@H](C[NH2+]CCn1cc(C(=O)[O-])nn1)S(C)(=O)=O ZINC000697643954 976855195 /nfs/dbraw/zinc/85/51/95/976855195.db2.gz ZNKFXJQPLYQUGF-ZETCQYMHSA-N 0 0 276.318 -1.001 10 0 CAAERN COC[C@H](NC(=O)[C@]1(C)C[C@@H](OC)C[NH2+]1)C(=O)[O-] ZINC000701555176 977023914 /nfs/dbraw/zinc/02/39/14/977023914.db2.gz JQLWUUUTAZKEAW-FYBVGQRMSA-N 0 0 260.290 -1.031 10 0 CAAERN COC[C@H](NC(=O)[C@]1(C)C[C@H](OC)C[NH2+]1)C(=O)[O-] ZINC000701555178 977024323 /nfs/dbraw/zinc/02/43/23/977024323.db2.gz JQLWUUUTAZKEAW-LAEOZQHASA-N 0 0 260.290 -1.031 10 0 CAAERN C[NH+](C)C[C@H](N)C(=O)N1CCO[C@H](CC(=O)[O-])C1 ZINC000702428983 977085105 /nfs/dbraw/zinc/08/51/05/977085105.db2.gz JSMXNGZHTRIJDR-BDAKNGLRSA-N 0 0 259.306 -1.423 10 0 CAAERN CO[C@H]1C[N@H+](CCS(N)(=O)=O)[C@@](C)(C(=O)[O-])C1 ZINC000702749988 977120488 /nfs/dbraw/zinc/12/04/88/977120488.db2.gz HDPIQCVBCYQORE-VXNVDRBHSA-N 0 0 266.319 -1.161 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@H+](C[C@H](O)CN2CCOCC2)C1 ZINC000703743337 977182778 /nfs/dbraw/zinc/18/27/78/977182778.db2.gz VJJYWSLRVDUUKD-DGCLKSJQSA-N 0 0 288.344 -1.145 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@H+](C[C@@H](O)CN2CCOCC2)C1 ZINC000703743338 977182837 /nfs/dbraw/zinc/18/28/37/977182837.db2.gz VJJYWSLRVDUUKD-WCQYABFASA-N 0 0 288.344 -1.145 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@@H+]([C@H]2CC(=O)N(C)C2=O)C1 ZINC000703758572 977189520 /nfs/dbraw/zinc/18/95/20/977189520.db2.gz KBLOTWLNFBQNCK-WRWORJQWSA-N 0 0 256.258 -1.081 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CC(=O)N(C)C2=O)C1 ZINC000703758570 977189876 /nfs/dbraw/zinc/18/98/76/977189876.db2.gz KBLOTWLNFBQNCK-RDDDGLTNSA-N 0 0 256.258 -1.081 10 0 CAAERN COC[C@@](C)(NC(=O)[C@@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705754687 977291639 /nfs/dbraw/zinc/29/16/39/977291639.db2.gz KMVVVSQLSJXKOQ-PRHODGIISA-N 0 0 287.316 -1.587 10 0 CAAERN C[C@@H](C(=O)N[C@@H](C(=O)[O-])C1CC1)N1CCNCC1=O ZINC000705776070 977292584 /nfs/dbraw/zinc/29/25/84/977292584.db2.gz WMLQCKXFRXWTBP-OIBJUYFYSA-N 0 0 269.301 -1.214 10 0 CAAERN C[C@H]1CN(C(=O)C[N@@H+]2CC[C@@](O)(C(=O)[O-])C2)CCO1 ZINC000706469488 977334254 /nfs/dbraw/zinc/33/42/54/977334254.db2.gz TZVKZDJSVGHLDJ-CABZTGNLSA-N 0 0 272.301 -1.245 10 0 CAAERN COC[C@H](C)OC[C@@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706471169 977335309 /nfs/dbraw/zinc/33/53/09/977335309.db2.gz HUPFCIFJQWKSPD-JBLDHEPKSA-N 0 0 277.317 -1.080 10 0 CAAERN COC[C@H](C)OC[C@@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706471170 977335406 /nfs/dbraw/zinc/33/54/06/977335406.db2.gz HUPFCIFJQWKSPD-NHCYSSNCSA-N 0 0 277.317 -1.080 10 0 CAAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706471171 977335600 /nfs/dbraw/zinc/33/56/00/977335600.db2.gz HUPFCIFJQWKSPD-UMNHJUIQSA-N 0 0 277.317 -1.080 10 0 CAAERN COCCN(C)C[C@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706471208 977336188 /nfs/dbraw/zinc/33/61/88/977336188.db2.gz JMYCSSQPZGCHRL-JQWIXIFHSA-N 0 0 276.333 -1.553 10 0 CAAERN COCCN(C)C[C@@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706471210 977336328 /nfs/dbraw/zinc/33/63/28/977336328.db2.gz JMYCSSQPZGCHRL-PWSUYJOCSA-N 0 0 276.333 -1.553 10 0 CAAERN COCCN(C)C[C@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706471206 977337070 /nfs/dbraw/zinc/33/70/70/977337070.db2.gz JMYCSSQPZGCHRL-CMPLNLGQSA-N 0 0 276.333 -1.553 10 0 CAAERN O=C([O-])[C@]1(O)CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000706479420 977339406 /nfs/dbraw/zinc/33/94/06/977339406.db2.gz JPVVDLVOOKJYOA-JTQLQIEISA-N 0 0 257.246 -1.940 10 0 CAAERN C[NH+]1CCC(NC(=O)N2CC(O)(C(=O)[O-])C2)CC1 ZINC000706532935 977349795 /nfs/dbraw/zinc/34/97/95/977349795.db2.gz DCLGGKIBLKBVSW-UHFFFAOYSA-N 0 0 257.290 -1.079 10 0 CAAERN C[NH+](C)C1(CNC(=O)N2CC(O)(C(=O)[O-])C2)CC1 ZINC000706537048 977351656 /nfs/dbraw/zinc/35/16/56/977351656.db2.gz FZHAFUREDRQCDY-UHFFFAOYSA-N 0 0 257.290 -1.079 10 0 CAAERN NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000707394731 977389514 /nfs/dbraw/zinc/38/95/14/977389514.db2.gz WLJBDUAQUYSADM-RITPCOANSA-N 0 0 265.291 -2.322 10 0 CAAERN COC[C@@H](NC(=O)[C@]1(C[NH3+])CCCOC1)C(=O)[O-] ZINC000710370426 977507319 /nfs/dbraw/zinc/50/73/19/977507319.db2.gz FTMJHYKAGHQDQK-KCJUWKMLSA-N 0 0 260.290 -1.042 10 0 CAAERN COC[C@H](NC(=O)[C@]1(C[NH3+])CCCOC1)C(=O)[O-] ZINC000710370427 977507364 /nfs/dbraw/zinc/50/73/64/977507364.db2.gz FTMJHYKAGHQDQK-KWQFWETISA-N 0 0 260.290 -1.042 10 0 CAAERN Cn1cc(C(=O)N2CC[NH+](CC(=O)[O-])CC2)n(C)c1=O ZINC000710455374 977510014 /nfs/dbraw/zinc/51/00/14/977510014.db2.gz ORQHPIDIBSVHJF-UHFFFAOYSA-N 0 0 282.300 -1.434 10 0 CAAERN CC[C@H](NC(=O)[C@]1(COC)C[NH2+]CCO1)C(=O)[O-] ZINC000710709391 977521274 /nfs/dbraw/zinc/52/12/74/977521274.db2.gz FCQRUMQRDKHWOW-GZMMTYOYSA-N 0 0 260.290 -1.029 10 0 CAAERN COC[C@@]1(C(=O)NC[C@@H](C)C(=O)[O-])C[NH2+]CCO1 ZINC000710711000 977521323 /nfs/dbraw/zinc/52/13/23/977521323.db2.gz MBNFOSOOCLXFPR-LDYMZIIASA-N 0 0 260.290 -1.172 10 0 CAAERN COC[C@@]1(C(=O)NCC2(C(=O)[O-])CC2)C[NH2+]CCO1 ZINC000710776399 977523731 /nfs/dbraw/zinc/52/37/31/977523731.db2.gz RILYGTQTBLPTFS-GFCCVEGCSA-N 0 0 272.301 -1.028 10 0 CAAERN C[C@@](O)(C[NH+]1CCC(C(=O)NCCO)CC1)C(=O)[O-] ZINC000712697150 977589403 /nfs/dbraw/zinc/58/94/03/977589403.db2.gz ZAVGLPZNBONYRO-GFCCVEGCSA-N 0 0 274.317 -1.358 10 0 CAAERN COC[C@@]1(C(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C[NH2+]CCO1 ZINC000714922942 977683747 /nfs/dbraw/zinc/68/37/47/977683747.db2.gz GZZXUALVPRWYST-HOTUBEGUSA-N 0 0 272.301 -1.172 10 0 CAAERN NC(=O)NC(=O)CC[N@@H+]1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715775721 977782781 /nfs/dbraw/zinc/78/27/81/977782781.db2.gz XFLWBXYYDMGLNM-QPUJVOFHSA-N 0 0 285.300 -1.006 10 0 CAAERN O=C([O-])CNC(=O)CNC(=O)C12CC[NH+](CC1)C2 ZINC000715781084 977784238 /nfs/dbraw/zinc/78/42/38/977784238.db2.gz UOORUKVQFZZCFQ-UHFFFAOYSA-N 0 0 255.274 -1.601 10 0 CAAERN O=C([O-])c1cn(CCNC(=O)[C@@H]2[C@@H]3CC[NH2+]C[C@@H]32)nn1 ZINC000720956925 978090374 /nfs/dbraw/zinc/09/03/74/978090374.db2.gz GFGRWIXBPBZKSX-KHQFGBGNSA-N 0 0 279.300 -1.052 10 0 CAAERN O=C([O-])c1cn(CCNC(=O)[C@H]2[C@@H]3CC[NH2+]C[C@@H]32)nn1 ZINC000720956930 978090405 /nfs/dbraw/zinc/09/04/05/978090405.db2.gz GFGRWIXBPBZKSX-WEDXCCLWSA-N 0 0 279.300 -1.052 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088371283 230161596 /nfs/dbraw/zinc/16/15/96/230161596.db2.gz WVESHMDCDBNIAT-QMMMGPOBSA-N 0 0 278.334 -2.678 10 0 CAAERN C[C@H]1CC[C@H](C(=O)N2CCN(S(N)(=O)=O)CC2)O1 ZINC000087924075 230162685 /nfs/dbraw/zinc/16/26/85/230162685.db2.gz GHSLEIJASJDMAE-DTWKUNHWSA-N 0 0 277.346 -1.098 10 0 CAAERN CS(=O)(=O)CCS(=O)(=O)N1CC(O)(C2CC2)C1 ZINC000089666524 230164319 /nfs/dbraw/zinc/16/43/19/230164319.db2.gz GRQUCJLTKQJADB-UHFFFAOYSA-N 0 0 283.371 -1.183 10 0 CAAERN C[C@H]1C(=O)NCCN1C[C@H](O)CN1CCCC1=O ZINC000111689041 230169571 /nfs/dbraw/zinc/16/95/71/230169571.db2.gz KTNDRVDPGDOIKF-UWVGGRQHSA-N 0 0 255.318 -1.210 10 0 CAAERN C[C@H]1C(=O)NCCN1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000106561480 230170493 /nfs/dbraw/zinc/17/04/93/230170493.db2.gz WWNBNXVABPZPEZ-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@H]2CCC(=O)NC2)CC1=O ZINC000110906025 230170693 /nfs/dbraw/zinc/17/06/93/230170693.db2.gz DCBHABREUIDIRH-ZJUUUORDSA-N 0 0 283.328 -1.124 10 0 CAAERN CN(C)C(=O)CNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104778603 230170854 /nfs/dbraw/zinc/17/08/54/230170854.db2.gz ZNGHSQKUUOIEML-SECBINFHSA-N 0 0 258.322 -1.296 10 0 CAAERN NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000095556121 185008187 /nfs/dbraw/zinc/00/81/87/185008187.db2.gz NZWMUGOJBSVZKN-UHFFFAOYSA-N 0 0 279.343 -1.330 10 0 CAAERN NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000095557496 185009115 /nfs/dbraw/zinc/00/91/15/185009115.db2.gz WEYGZQQLPVXLMS-UHFFFAOYSA-N 0 0 265.316 -1.373 10 0 CAAERN O=C(CCNC(=O)[C@H]1COCCN1)N1CCOCC1 ZINC000135249505 230178432 /nfs/dbraw/zinc/17/84/32/230178432.db2.gz FOCCNNILGAYMOM-SNVBAGLBSA-N 0 0 271.317 -1.660 10 0 CAAERN O=S(=O)(N1CCOCC1)N1CCO[C@H](CO)C1 ZINC000168490473 230185673 /nfs/dbraw/zinc/18/56/73/230185673.db2.gz VCTDYJRYSIFNSR-VIFPVBQESA-N 0 0 266.319 -1.744 10 0 CAAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000082554993 178090079 /nfs/dbraw/zinc/09/00/79/178090079.db2.gz PIAOZKLHYVWMSJ-PHDIDXHHSA-N 0 0 250.276 -1.908 10 0 CAAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000082554994 178090145 /nfs/dbraw/zinc/09/01/45/178090145.db2.gz PIAOZKLHYVWMSJ-NTSWFWBYSA-N 0 0 250.276 -1.908 10 0 CAAERN NNC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O ZINC000095921561 185031847 /nfs/dbraw/zinc/03/18/47/185031847.db2.gz LOYADLCSEREDBG-UUOKFMHZSA-N 0 0 297.275 -3.216 10 0 CAAERN Nc1nc(N)c2nc(CN(CCO)CCO)cnc2n1 ZINC000095938209 185034802 /nfs/dbraw/zinc/03/48/02/185034802.db2.gz YLIDWJFXTFXNIH-UHFFFAOYSA-N 0 0 279.304 -1.629 10 0 CAAERN C[C@H]1CN(C(=O)Cn2cn[nH]c2=O)C[C@H](CO)O1 ZINC000187846460 230202718 /nfs/dbraw/zinc/20/27/18/230202718.db2.gz NWIRIWASRPOMFE-JGVFFNPUSA-N 0 0 256.262 -1.820 10 0 CAAERN C[C@H]1CN(C(=O)Cn2cn[nH]c2=O)C[C@@H](CO)O1 ZINC000187846511 230204873 /nfs/dbraw/zinc/20/48/73/230204873.db2.gz NWIRIWASRPOMFE-YUMQZZPRSA-N 0 0 256.262 -1.820 10 0 CAAERN C[C@H]1C(=O)NCCCN1C(=O)C1=NNC(=O)CC1 ZINC000188879140 230205115 /nfs/dbraw/zinc/20/51/15/230205115.db2.gz XBJUIVYGMZPLFJ-ZETCQYMHSA-N 0 0 252.274 -1.011 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)[C@@H]2COCCN2C)CCO1 ZINC000408047626 290617209 /nfs/dbraw/zinc/61/72/09/290617209.db2.gz RHNBAGBCZPZWKI-VHSXEESVSA-N 0 0 271.317 -1.710 10 0 CAAERN C[C@H]1C(=O)NCCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000248994164 230218365 /nfs/dbraw/zinc/21/83/65/230218365.db2.gz GKGFHAQKXIEJTI-WDEREUQCSA-N 0 0 296.371 -1.079 10 0 CAAERN COCCCS(=O)(=O)N1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000262526822 230227806 /nfs/dbraw/zinc/22/78/06/230227806.db2.gz HBSXYUKXXJRVHQ-SNVBAGLBSA-N 0 0 293.389 -1.156 10 0 CAAERN NC(=O)[C@]1(O)CCCN(S(=O)(=O)C[C@@H]2CCCO2)C1 ZINC000336807908 230236153 /nfs/dbraw/zinc/23/61/53/230236153.db2.gz ALRROJHJBPOCCU-ONGXEEELSA-N 0 0 292.357 -1.193 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(S(=O)(=O)N2CCCC2)C1 ZINC000336786851 230235062 /nfs/dbraw/zinc/23/50/62/230235062.db2.gz CTVUFIGLWOJQPL-SNVBAGLBSA-N 0 0 277.346 -1.361 10 0 CAAERN COCCCS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000336790506 230235408 /nfs/dbraw/zinc/23/54/08/230235408.db2.gz LLOXLBFLWQDCKP-JTQLQIEISA-N 0 0 280.346 -1.335 10 0 CAAERN CCS(=O)(=O)NCCNC(=O)[C@H]1CNC(=O)C1 ZINC000337712635 230237808 /nfs/dbraw/zinc/23/78/08/230237808.db2.gz HWJLKBHVCZCRFJ-SSDOTTSWSA-N 0 0 263.319 -1.822 10 0 CAAERN CN1CCN(C(=O)CN2CCCN(C)C(=O)C2)CC1 ZINC000191147947 290011237 /nfs/dbraw/zinc/01/12/37/290011237.db2.gz GKTLZCABVMYAKY-UHFFFAOYSA-N 0 0 268.361 -1.076 10 0 CAAERN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CC(N)=O ZINC000096921279 185131667 /nfs/dbraw/zinc/13/16/67/185131667.db2.gz PQMRWSJXQOHQPH-YUMQZZPRSA-N 0 0 283.288 -2.187 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000005319989 290637103 /nfs/dbraw/zinc/63/71/03/290637103.db2.gz ZYCQJYPTFJTULD-PJEQPVAWSA-N 0 0 267.307 -3.615 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000444570334 230338150 /nfs/dbraw/zinc/33/81/50/230338150.db2.gz BBLKRCQDWIWGJN-JGVFFNPUSA-N 0 0 268.310 -1.191 10 0 CAAERN Cn1c(=O)cc(CN2C[C@@H](F)C[C@@H]2CO)n(C)c1=O ZINC000444786241 230338769 /nfs/dbraw/zinc/33/87/69/230338769.db2.gz SRLSWSSAIPPRLR-WCBMZHEXSA-N 0 0 271.292 -1.011 10 0 CAAERN CSCC[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000050027725 571768863 /nfs/dbraw/zinc/76/88/63/571768863.db2.gz MUMXFARPYQTTSL-RNFRBKRXSA-N 0 0 277.346 -1.098 10 0 endogenous,in-man CAAERN CN1CCO[C@@H](CNC(=O)NCC(=O)NC2CC2)C1 ZINC000104799143 529783685 /nfs/dbraw/zinc/78/36/85/529783685.db2.gz ZRMWBNYXALDBJX-JTQLQIEISA-N 0 0 270.333 -1.105 10 0 CAAERN CN1CCO[C@H](CNC(=O)Cn2ccc(=O)n(C)c2=O)C1 ZINC000194603972 529788732 /nfs/dbraw/zinc/78/87/32/529788732.db2.gz DKLWAHJDDMZQIX-SNVBAGLBSA-N 0 0 296.327 -2.006 10 0 CAAERN CN1CC[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000178626397 529792046 /nfs/dbraw/zinc/79/20/46/529792046.db2.gz CLGRWNVBJOKUTM-VXGBXAGGSA-N 0 0 280.372 -1.029 10 0 CAAERN CN1N=C(C(=O)N2CCO[C@@H](CO)C2)CCC1=O ZINC000168330852 529830983 /nfs/dbraw/zinc/83/09/83/529830983.db2.gz WEYHBGVARWTTOS-MRVPVSSYSA-N 0 0 255.274 -1.186 10 0 CAAERN CN1N=C(C(=O)N2CCO[C@H](CO)C2)CCC1=O ZINC000168330779 529831061 /nfs/dbraw/zinc/83/10/61/529831061.db2.gz WEYHBGVARWTTOS-QMMMGPOBSA-N 0 0 255.274 -1.186 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCO[C@@H](C(N)=O)C1 ZINC000408035817 290071349 /nfs/dbraw/zinc/07/13/49/290071349.db2.gz NQXDHCYJYGPOSA-DTWKUNHWSA-N 0 0 257.290 -1.970 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370428 529862971 /nfs/dbraw/zinc/86/29/71/529862971.db2.gz VCVKTXLVVFCFAB-JTQLQIEISA-N 0 0 270.333 -2.135 10 0 CAAERN CNC(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000334912447 529878685 /nfs/dbraw/zinc/87/86/85/529878685.db2.gz JOGPSPFKZZUFPM-MRVPVSSYSA-N 0 0 254.290 -1.394 10 0 CAAERN CNC(=O)[C@H](NS(=O)(=O)N1CCOCC1)C(C)C ZINC000435216309 529920857 /nfs/dbraw/zinc/92/08/57/529920857.db2.gz YMLFRAFKRIRYGM-SECBINFHSA-N 0 0 279.362 -1.076 10 0 CAAERN CN(CCN1CCOCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000171419229 529911167 /nfs/dbraw/zinc/91/11/67/529911167.db2.gz BCDNAOFXJDTEFK-JTQLQIEISA-N 0 0 255.318 -1.087 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)CC[S@](C)=O)CCO1 ZINC000183563002 529926711 /nfs/dbraw/zinc/92/67/11/529926711.db2.gz NEUGUCJWTWLONH-RBHXEPJQSA-N 0 0 262.331 -1.272 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)CC[S@@](C)=O)CCO1 ZINC000183563037 529926799 /nfs/dbraw/zinc/92/67/99/529926799.db2.gz NEUGUCJWTWLONH-CQLKUDPESA-N 0 0 262.331 -1.272 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@H](F)C[C@H]1CO ZINC000444566290 530013772 /nfs/dbraw/zinc/01/37/72/530013772.db2.gz DKZKUFKPKPJGSI-RQJHMYQMSA-N 0 0 254.283 -1.533 10 0 CAAERN CN1CC(=O)N(CC(=O)N2C[C@H](F)C[C@H]2CO)C1=O ZINC000444582452 530046676 /nfs/dbraw/zinc/04/66/76/530046676.db2.gz YWOOIYDDCHETGR-SFYZADRCSA-N 0 0 273.264 -1.188 10 0 CAAERN CN1CCCN(CC(=O)N2CCNC(=O)C2)CC1=O ZINC000191117374 530053711 /nfs/dbraw/zinc/05/37/11/530053711.db2.gz LNGONCMKWKRQIE-UHFFFAOYSA-N 0 0 268.317 -1.891 10 0 CAAERN CN1CCCN(CC(=O)N2CCC[C@H](C(N)=O)C2)CC1=O ZINC000191076609 530053713 /nfs/dbraw/zinc/05/37/13/530053713.db2.gz VSVCATZHVRFMPV-NSHDSACASA-N 0 0 296.371 -1.126 10 0 CAAERN CN1CCCN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O ZINC000191076626 530053834 /nfs/dbraw/zinc/05/38/34/530053834.db2.gz VSVCATZHVRFMPV-LLVKDONJSA-N 0 0 296.371 -1.126 10 0 CAAERN CN1CCN(CC(=O)N2C[C@@H](F)C[C@@H]2CO)CC1=O ZINC000444555886 530071386 /nfs/dbraw/zinc/07/13/86/530071386.db2.gz XCHQIZLXUPNFBZ-VHSXEESVSA-N 0 0 273.308 -1.308 10 0 CAAERN CN1CCN(CC(=O)N2C[C@H](F)C[C@@H]2CO)CC1=O ZINC000444555879 530071397 /nfs/dbraw/zinc/07/13/97/530071397.db2.gz XCHQIZLXUPNFBZ-NXEZZACHSA-N 0 0 273.308 -1.308 10 0 CAAERN NC(=O)c1ncn(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c1N ZINC000306146094 201845028 /nfs/dbraw/zinc/84/50/28/201845028.db2.gz AVVSLVCXGPWAQN-HFXAWCPLSA-N 0 0 274.233 -3.568 10 0 CAAERN O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)COC1CC[NH2+]CC1 ZINC000085160441 178960155 /nfs/dbraw/zinc/96/01/55/178960155.db2.gz RCYOHPKNARLBSW-PSASIEDQSA-N 0 0 272.301 -1.199 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@]1(C)C(=O)OC ZINC000408456510 290777268 /nfs/dbraw/zinc/77/72/68/290777268.db2.gz JCFWOPWBPBTSAF-SNVBAGLBSA-N 0 0 293.345 -1.406 10 0 CAAERN COC(CNC(=O)C(=O)NCC(OC)OC)OC ZINC000085348022 179028794 /nfs/dbraw/zinc/02/87/94/179028794.db2.gz HZQCQDSKNYOPGW-UHFFFAOYSA-N 0 0 264.278 -1.543 10 0 CAAERN Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1CO ZINC000098090633 185686604 /nfs/dbraw/zinc/68/66/04/185686604.db2.gz HMUOMFLFUUHUPE-FXQIFTODSA-N 0 0 257.246 -2.042 10 0 CAAERN NC1=NCNc2c1nc(O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100054586 185703669 /nfs/dbraw/zinc/70/36/69/185703669.db2.gz OEXNMJKVZWQVNC-UUOKFMHZSA-N 0 0 284.252 -4.157 10 0 CAAERN O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1CO ZINC000002560889 290807475 /nfs/dbraw/zinc/80/74/75/290807475.db2.gz CHYMARRIVIIBNV-NXEZZACHSA-N 0 0 250.254 -1.090 10 0 biogenic,in-vitro CAAERN C[C@H]1C(=O)NCCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000104135531 185904683 /nfs/dbraw/zinc/90/46/83/185904683.db2.gz SPOGUIUSLDBUJD-JGVFFNPUSA-N 0 0 296.370 -1.676 10 0 CAAERN NC(=S)CNC(=O)C(=O)N[C@H]1CCC(=O)NC1 ZINC000104235099 185938565 /nfs/dbraw/zinc/93/85/65/185938565.db2.gz TXDPMLJSGAENOE-YFKPBYRVSA-N 0 0 258.303 -2.217 10 0 CAAERN C[C@H]1C[NH2+]C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000104224055 185935538 /nfs/dbraw/zinc/93/55/38/185935538.db2.gz XHMNLUBNQLDJCX-RNJXMRFFSA-N 0 0 257.290 -1.323 10 0 CAAERN Cn1ccc(=O)n(CC(=O)N2CCN(C)CC2)c1=O ZINC000104300451 185959922 /nfs/dbraw/zinc/95/99/22/185959922.db2.gz GHKPHSMTCKADGL-UHFFFAOYSA-N 0 0 266.301 -1.679 10 0 CAAERN O=C([O-])[C@H](CO)NC(=O)CCOC1CC[NH2+]CC1 ZINC000104390040 185989511 /nfs/dbraw/zinc/98/95/11/185989511.db2.gz MAKIVQFRPSTZLC-VIFPVBQESA-N 0 0 260.290 -1.293 10 0 CAAERN CC(C)(CNC(=O)Cn1ccc(N)n1)NS(C)(=O)=O ZINC000104427320 185998800 /nfs/dbraw/zinc/99/88/00/185998800.db2.gz GNEUZAIJSAFAQV-UHFFFAOYSA-N 0 0 289.361 -1.091 10 0 CAAERN NNC(=S)Nc1nnc(S(N)(=O)=O)s1 ZINC000090613111 180012865 /nfs/dbraw/zinc/01/28/65/180012865.db2.gz JHSYJYJWEOMEBX-UHFFFAOYSA-N 0 0 254.322 -1.654 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)NCCOCC(F)(F)F ZINC000104440309 186003044 /nfs/dbraw/zinc/00/30/44/186003044.db2.gz HFMZPWUIRRUCAJ-RXMQYKEDSA-N 0 0 257.212 -1.116 10 0 CAAERN OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000104841702 186027741 /nfs/dbraw/zinc/02/77/41/186027741.db2.gz NEZJDVYDSZTRFS-CSYMLDBXSA-N 0 0 256.254 -1.135 10 0 CAAERN COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1 ZINC000105415509 186057297 /nfs/dbraw/zinc/05/72/97/186057297.db2.gz RFJYLFZDYHCYNF-BYPJNBLXSA-N 0 0 259.218 -2.324 10 0 CAAERN CN(CCN1CC[NH2+]CC1)S(=O)(=O)CC(=O)[O-] ZINC000109350914 186249145 /nfs/dbraw/zinc/24/91/45/186249145.db2.gz JKEAQVBFOKINPS-UHFFFAOYSA-N 0 0 265.335 -1.762 10 0 CAAERN CN1C[C@H](C(=O)N2C[C@H](F)C[C@H]2C(N)=O)CC1=O ZINC000286798890 290300233 /nfs/dbraw/zinc/30/02/33/290300233.db2.gz KEILWIYJQZCRFA-PRJMDXOYSA-N 0 0 257.265 -1.111 10 0 CAAERN NC(=O)[C@@H]1COCCN1S(=O)(=O)CC1CCOCC1 ZINC000408118516 303308189 /nfs/dbraw/zinc/30/81/89/303308189.db2.gz SSHAOSRYABMXKL-JTQLQIEISA-N 0 0 292.357 -1.071 10 0 CAAERN NC(=O)[C@@H]1COCCN1S(=O)(=O)N1CCOCC1 ZINC000408078334 303308603 /nfs/dbraw/zinc/30/86/03/303308603.db2.gz HQVOBVMHYQAXAF-QMMMGPOBSA-N 0 0 279.318 -2.251 10 0 CAAERN [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000034267181 303376252 /nfs/dbraw/zinc/37/62/52/303376252.db2.gz UGTZHPSKYRIGRJ-HTQZYQBOSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1=O ZINC000078216565 545591626 /nfs/dbraw/zinc/59/16/26/545591626.db2.gz UTAIYTHAJQNQDW-GAWUUDPSSA-N 0 0 297.271 -2.676 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000006562434 304046365 /nfs/dbraw/zinc/04/63/65/304046365.db2.gz KTNVTDIFZTZBJY-GAIPPQHRSA-N 0 0 277.317 -1.609 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000006562433 304046579 /nfs/dbraw/zinc/04/65/79/304046579.db2.gz KTNVTDIFZTZBJY-XPXLGCRWSA-N 0 0 277.317 -1.609 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000006562444 304046532 /nfs/dbraw/zinc/04/65/32/304046532.db2.gz KTNVTDIFZTZBJY-LUTQBAROSA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN CCC[N@H+](CC(=O)[O-])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000038022160 283115653 /nfs/dbraw/zinc/11/56/53/283115653.db2.gz MJQFTVBKANIFLD-YUMQZZPRSA-N 0 0 251.304 -1.059 10 0 CAAERN CNC(=O)NC(=O)CN1CC[C@@H](N2CCOCC2)C1 ZINC000173931929 283355237 /nfs/dbraw/zinc/35/52/37/283355237.db2.gz CWEDKJAIOPWJOX-SNVBAGLBSA-N 0 0 270.333 -1.152 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000120989945 283356467 /nfs/dbraw/zinc/35/64/67/283356467.db2.gz BNJKIIXEXXVVMM-RKDXNWHRSA-N 0 0 256.306 -1.543 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000408017134 283369827 /nfs/dbraw/zinc/36/98/27/283369827.db2.gz PKTSNCFMLHRJTC-SNVBAGLBSA-N 0 0 270.333 -1.152 10 0 CAAERN CNC(=O)NCC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000408023333 283370140 /nfs/dbraw/zinc/37/01/40/283370140.db2.gz QRMVMOPNIPIGBC-DTWKUNHWSA-N 0 0 256.306 -1.543 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408064617 299335949 /nfs/dbraw/zinc/33/59/49/299335949.db2.gz LMZTXVATJBLRCF-RNJXMRFFSA-N 0 0 293.345 -1.975 10 0 CAAERN Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c2n1 ZINC000212162265 189688935 /nfs/dbraw/zinc/68/89/35/189688935.db2.gz SARAHSXQPRQRAM-JXOAFFINSA-N 0 0 269.236 -1.003 10 0 CAAERN C[C@@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000077292885 296134560 /nfs/dbraw/zinc/13/45/60/296134560.db2.gz UEKCFAIUNCFLEA-LVAAGULDSA-N 0 0 251.235 -3.149 10 0 in-vitro CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O ZINC000263906735 284187611 /nfs/dbraw/zinc/18/76/11/284187611.db2.gz UDDDVSSOVIIISU-OTPXZMOZSA-N 0 0 295.295 -1.052 10 0 CAAERN Cn1c(=O)c2c(no[n+]2[O-])c2c(=O)n(C)c(=O)n(C)c21 ZINC000000163912 372750922 /nfs/dbraw/zinc/75/09/22/372750922.db2.gz RBAMQDJSOLCGPA-UHFFFAOYSA-N 0 0 279.212 -2.290 10 0 CAAERN CO[C@@H]1CN(CCNS(C)(=O)=O)C[C@H]1OC ZINC000407948363 372759671 /nfs/dbraw/zinc/75/96/71/372759671.db2.gz IAXRZHAROOPOHY-RKDXNWHRSA-N 0 0 252.336 -1.119 10 0 CAAERN CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002561071 372762196 /nfs/dbraw/zinc/76/21/96/372762196.db2.gz MUMXFARPYQTTSL-BQBZGAKWSA-N 0 0 277.346 -1.098 10 0 endogenous,in-man CAAERN Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)CF)c(=O)n1 ZINC000144280355 372764384 /nfs/dbraw/zinc/76/43/84/372764384.db2.gz QTFQZAFOUAFERC-VPCXQMTMSA-N 0 0 275.236 -2.223 10 0 CAAERN Cc1cn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000059903583 372789637 /nfs/dbraw/zinc/78/96/37/372789637.db2.gz DWRXFEITVBNRMK-AYHNYZOXSA-N 0 0 258.230 -2.543 10 0 CAAERN Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(C)c1=O ZINC000004428196 372790207 /nfs/dbraw/zinc/79/02/07/372790207.db2.gz JCVDICFLPGDHAT-IWSPIJDZSA-N 0 0 256.258 -1.504 10 0 CAAERN CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000016123798 372793060 /nfs/dbraw/zinc/79/30/60/372793060.db2.gz OMVQZDUAKZZNEF-AVDKMFPGSA-N 0 0 281.261 -3.395 10 0 CAAERN Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(N)n1 ZINC000003919810 372767476 /nfs/dbraw/zinc/76/74/76/372767476.db2.gz RLAHNGKRJJEIJL-RFZPGFLSSA-N 0 0 252.234 -1.146 10 0 investigational CAAERN [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000004096203 372767915 /nfs/dbraw/zinc/76/79/15/372767915.db2.gz YMJBYRVFGYXULK-DVKNGEFBSA-N 0 0 259.151 -3.138 10 0 in-vitro CAAERN Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO)[C@@H]1O ZINC000004774229 372773109 /nfs/dbraw/zinc/77/31/09/372773109.db2.gz XLAFLMYNXDUGLH-VMHSAVOQSA-N 0 0 251.246 -1.298 10 0 CAAERN NC1=NC(=O)[C@@H]2N=CN(COC(CO)CO)[C@@H]2N1 ZINC000042922304 372776310 /nfs/dbraw/zinc/77/63/10/372776310.db2.gz HINYIHDAQDSPCC-RQJHMYQMSA-N 0 0 257.250 -3.203 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2CNC(=O)C2)[C@@H]1C(N)=O ZINC000285610617 372776439 /nfs/dbraw/zinc/77/64/39/372776439.db2.gz VAURHGDAOFNMKB-FJXKBIBVSA-N 0 0 255.274 -1.776 10 0 CAAERN NC1=NC(=O)[C@H]2N=CN(COC(CO)CO)[C@H]2N1 ZINC000042922302 372776628 /nfs/dbraw/zinc/77/66/28/372776628.db2.gz HINYIHDAQDSPCC-NKWVEPMBSA-N 0 0 257.250 -3.203 10 0 CAAERN Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000017378676 372795181 /nfs/dbraw/zinc/79/51/81/372795181.db2.gz GAKJJSAXUFZQTL-CCXZUQQUSA-N 0 0 259.287 -1.846 10 0 CAAERN O=C(CN1CCCCCC1=O)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585052 372776796 /nfs/dbraw/zinc/77/67/96/372776796.db2.gz HDQNPELZKHFHHU-BREBYQMCSA-N 0 0 286.328 -1.374 10 0 CAAERN O=C(Cn1cc(Cl)cn1)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585182 372777014 /nfs/dbraw/zinc/77/70/14/372777014.db2.gz QLDPFINRWKBANX-MRTMQBJTSA-N 0 0 275.692 -1.227 10 0 CAAERN NC1=NC(=O)[C@@H]2N=CN(COC(CO)CO)[C@H]2N1 ZINC000042922300 372777480 /nfs/dbraw/zinc/77/74/80/372777480.db2.gz HINYIHDAQDSPCC-RNFRBKRXSA-N 0 0 257.250 -3.203 10 0 CAAERN CCN(C(=O)c1cn[nH]c1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585421 372777622 /nfs/dbraw/zinc/77/76/22/372777622.db2.gz JATFCCXGVWBBBI-BBBLOLIVSA-N 0 0 255.274 -1.008 10 0 CAAERN CCc1nccn1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643584935 372777667 /nfs/dbraw/zinc/77/76/67/372777667.db2.gz AEYPHJXOYQKEQA-LNLATYFQSA-N 0 0 269.301 -1.318 10 0 CAAERN C[C@H](O)[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 ZINC000008568890 372778307 /nfs/dbraw/zinc/77/83/07/372778307.db2.gz QSVZLFABRHDXRR-DKPVMLCSSA-N 0 0 267.245 -1.930 10 0 CAAERN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NC[C@H](O)CO ZINC000148128279 372778889 /nfs/dbraw/zinc/77/88/89/372778889.db2.gz PIDMJNXMRGNANN-WPRPVWTQSA-N 0 0 292.332 -2.659 10 0 CAAERN Nc1nsc(N2CCN(C(=O)[C@@H]3CNC(=O)C3)CC2)n1 ZINC000268320967 372778992 /nfs/dbraw/zinc/77/89/92/372778992.db2.gz ZUTVKOUKBPHNIK-ZETCQYMHSA-N 0 0 296.356 -1.095 10 0 CAAERN CCN(C(=O)c1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585575 372779682 /nfs/dbraw/zinc/77/96/82/372779682.db2.gz TXOKOCAFQSHTSX-HLTSFMKQSA-N 0 0 255.274 -1.008 10 0 CAAERN Cc1cn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000008511354 372785969 /nfs/dbraw/zinc/78/59/69/372785969.db2.gz HBXOULCXYFWEKF-JXOAFFINSA-N 0 0 258.230 -2.543 10 0 CAAERN CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NC[C@@H](O)CO ZINC000148128490 372822077 /nfs/dbraw/zinc/82/20/77/372822077.db2.gz PIDMJNXMRGNANN-SCZZXKLOSA-N 0 0 292.332 -2.659 10 0 CAAERN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOCCO ZINC000040168482 372798099 /nfs/dbraw/zinc/79/80/99/372798099.db2.gz MTCLYGOODOMCLN-MRVPVSSYSA-N 0 0 267.303 -1.091 10 0 CAAERN CC(=O)OCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000584881623 372803247 /nfs/dbraw/zinc/80/32/47/372803247.db2.gz XQCLHIQWVVLUFT-RNFRBKRXSA-N 0 0 251.260 -2.176 10 0 CAAERN CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C ZINC000013650884 372805832 /nfs/dbraw/zinc/80/58/32/372805832.db2.gz KJSDQSHAQAOEGG-WPRPVWTQSA-N 0 0 286.332 -1.617 10 0 CAAERN O=S1(=O)C[C@H]([NH2+]CCNC(=S)[S-])[C@H](O)C1 ZINC000033351162 372812869 /nfs/dbraw/zinc/81/28/69/372812869.db2.gz JKAVFSINVNGGAY-NTSWFWBYSA-N 0 0 270.401 -1.462 10 0 CAAERN O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000036429694 372816304 /nfs/dbraw/zinc/81/63/04/372816304.db2.gz OLZAGZCCJJBKNZ-LBELIVKGSA-N 0 0 284.264 -1.322 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)C1=NNC(=O)CC1 ZINC000037842366 372819095 /nfs/dbraw/zinc/81/90/95/372819095.db2.gz PGWZHGWXVPAWLN-QMMMGPOBSA-N 0 0 252.274 -1.011 10 0 CAAERN CC1(C)O[C@H]2[C@H](CO[C@@](O)(COS(N)(=O)=O)[C@H]2O)O1 ZINC000044019814 372830214 /nfs/dbraw/zinc/83/02/14/372830214.db2.gz VQFMBYSMXMIARD-AZRUVXNYSA-N 0 0 299.301 -2.194 10 0 CAAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000044699200 372831732 /nfs/dbraw/zinc/83/17/32/372831732.db2.gz QYBFXYKSDYOKTK-KZVJFYERSA-N 0 0 263.290 -1.319 10 0 CAAERN NS(=O)(=O)[C@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616691636 372834834 /nfs/dbraw/zinc/83/48/34/372834834.db2.gz PFXPCDCTVZUMRK-QMMMGPOBSA-N 0 0 292.342 -1.263 10 0 CAAERN Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000022055445 372863478 /nfs/dbraw/zinc/86/34/78/372863478.db2.gz JRYMOPZHXMVHTA-JTGULSINSA-N 0 0 282.256 -2.082 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)[C@H]1O ZINC000043771689 372878207 /nfs/dbraw/zinc/87/82/07/372878207.db2.gz OUMZRLANNPGSAF-PFQCCWAYSA-N 0 0 265.229 -1.925 10 0 CAAERN Nc1nc2c(cnn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000043771755 372878358 /nfs/dbraw/zinc/87/83/58/372878358.db2.gz DLLZQBWJRMFLAD-FSDSQADBSA-N 0 0 267.245 -1.658 10 0 CAAERN Cn1c(=O)c(C(=O)[O-])cn(C[C@H]2CC[NH2+]C2)c1=O ZINC000409440157 372860084 /nfs/dbraw/zinc/86/00/84/372860084.db2.gz JTUKZVXVWIAHJG-ZETCQYMHSA-N 0 0 253.258 -1.145 10 0 CAAERN O=C(CN1CCCCC1=O)N1CCN2CCNC(=O)[C@H]2C1 ZINC000065385836 372861212 /nfs/dbraw/zinc/86/12/12/372861212.db2.gz LTPICVMIFKFDDZ-LLVKDONJSA-N 0 0 294.355 -1.359 10 0 CAAERN Cn1c(=O)c(C=O)c(N2CCOCC2)n(C)c1=O ZINC000034528900 372890065 /nfs/dbraw/zinc/89/00/65/372890065.db2.gz DBRRBDVVUMXCLQ-UHFFFAOYSA-N 0 0 253.258 -1.267 10 0 CAAERN O=C(OC1OC(=O)C(=O)O1)C(=O)OC1OC(=O)C(=O)O1 ZINC000096328543 372892379 /nfs/dbraw/zinc/89/23/79/372892379.db2.gz FTHRSGSENNIFEG-UHFFFAOYSA-N 0 0 290.092 -3.160 10 0 CAAERN C[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000044019504 372892599 /nfs/dbraw/zinc/89/25/99/372892599.db2.gz GYDDKOLSWBGKSZ-ZIYNGMLESA-N 0 0 262.649 -1.171 10 0 CAAERN O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1 ZINC000095921532 372893334 /nfs/dbraw/zinc/89/33/34/372893334.db2.gz FIRDBEQIJQERSE-QXRNQMCJSA-N 0 0 264.184 -1.578 10 0 in-vitro CAAERN CS(=O)(=O)NCCNC(=O)[C@H]1CCCCC(=O)N1 ZINC000408264052 372895897 /nfs/dbraw/zinc/89/58/97/372895897.db2.gz HXKGXKQIJWICHI-MRVPVSSYSA-N 0 0 277.346 -1.289 10 0 CAAERN CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)c3N)[C@H]2O1 ZINC000103529425 372900488 /nfs/dbraw/zinc/90/04/88/372900488.db2.gz HUTXHGRHFXEXPQ-LEIICMHDSA-N 0 0 298.299 -1.026 10 0 in-vitro CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CNS(=O)(=O)N(C)C)C1 ZINC000394090750 372886855 /nfs/dbraw/zinc/88/68/55/372886855.db2.gz RAHUMNOJLDYXEC-IUCAKERBSA-N 0 0 295.361 -2.009 10 0 CAAERN CS(=O)(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O ZINC000381067958 372902271 /nfs/dbraw/zinc/90/22/71/372902271.db2.gz NGFBWCCWRRVFQV-JRTVQGFMSA-N 0 0 258.248 -3.395 10 0 CAAERN CC[C@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCNC2=O)C1=O ZINC000622901223 372902938 /nfs/dbraw/zinc/90/29/38/372902938.db2.gz XZIJWGIROACQKB-KRTXAFLBSA-N 0 0 282.300 -1.288 10 0 CAAERN O=c1[nH]cc(Br)c(=O)n1C[C@H](O)CO ZINC000220694180 372908510 /nfs/dbraw/zinc/90/85/10/372908510.db2.gz CIZXDGUSHVUKSS-BYPYZUCNSA-N 0 0 265.063 -1.348 10 0 CAAERN COCCN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000237113923 372912527 /nfs/dbraw/zinc/91/25/27/372912527.db2.gz LDWXLQPHMYGJAX-LLVKDONJSA-N 0 0 257.334 -1.235 10 0 CAAERN O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000247881336 372915752 /nfs/dbraw/zinc/91/57/52/372915752.db2.gz VSGKVJPCJOJUBP-OOTJXSFTSA-N 0 0 283.280 -1.784 10 0 CAAERN COC[C@@]1(C(=O)NCC(=O)N2CCOCC2)CCC[NH2+]1 ZINC000643778692 372915916 /nfs/dbraw/zinc/91/59/16/372915916.db2.gz WHJQXIOGKYUDAR-CYBMUJFWSA-N 0 0 285.344 -1.270 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408449422 372922177 /nfs/dbraw/zinc/92/21/77/372922177.db2.gz FXDZEZDREKJRTG-YUMQZZPRSA-N 0 0 293.345 -2.021 10 0 CAAERN COC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC ZINC000213436952 372952889 /nfs/dbraw/zinc/95/28/89/372952889.db2.gz XTKXRRAMZLFUIP-WDSKDSINSA-N 0 0 276.245 -1.991 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCO)[C@@H](O)[C@H]1O ZINC000033814582 372930352 /nfs/dbraw/zinc/93/03/52/372930352.db2.gz VKWULFMZMWUAOR-IOSLPCCCSA-N 0 0 281.272 -1.590 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000408276224 372930971 /nfs/dbraw/zinc/93/09/71/372930971.db2.gz HGNFYPYKVDKRGI-RQJHMYQMSA-N 0 0 258.278 -1.983 10 0 CAAERN C[C@@H]1CN(C(=O)CC[S@@](C)=O)C[C@H](C(N)=O)O1 ZINC000154572544 372933912 /nfs/dbraw/zinc/93/39/12/372933912.db2.gz SWXPEPOHZDPJPR-ZEAWXOLYSA-N 0 0 262.331 -1.144 10 0 CAAERN O=C(N[C@H]1CC(=O)N(C2CC2)C1)[C@H]1COCCN1 ZINC000158984468 372946795 /nfs/dbraw/zinc/94/67/95/372946795.db2.gz OJOIBZIHSQHHLL-WCBMZHEXSA-N 0 0 253.302 -1.146 10 0 CAAERN Nn1c(=O)c([C@H](O)[C@H](O)[C@H](O)CO)n[nH]c1=S ZINC000585660800 372953842 /nfs/dbraw/zinc/95/38/42/372953842.db2.gz BYVIHUNGTIPUGO-GMSGWIQWSA-N 0 0 264.263 -3.612 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Cl ZINC000000402811 372949690 /nfs/dbraw/zinc/94/96/90/372949690.db2.gz LOFVQBRIYOQFDZ-BYPJNBLXSA-N 0 0 277.664 -1.910 10 0 CAAERN CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000034892585 372960261 /nfs/dbraw/zinc/96/02/61/372960261.db2.gz MROPAPAWXXBVIF-NZHYYXIDSA-N 0 0 278.257 -1.426 10 0 CAAERN C[C@@H]1O[C@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@@H](O)[C@H]1O ZINC000257495858 372961271 /nfs/dbraw/zinc/96/12/71/372961271.db2.gz NQHXKPPRDVOFFJ-RKBUFXKESA-N 0 0 257.242 -1.001 10 0 CAAERN C[C@@H]1O[C@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@H]1O ZINC000257495857 372962330 /nfs/dbraw/zinc/96/23/30/372962330.db2.gz NQHXKPPRDVOFFJ-ITENJQJYSA-N 0 0 257.242 -1.001 10 0 CAAERN Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)[C@@H]2O)c(=O)[nH]1 ZINC000001493409 372969692 /nfs/dbraw/zinc/96/96/92/372969692.db2.gz DEEZTMBYCAECGS-KZLJYQGOSA-N 0 0 267.245 -2.005 10 0 CAAERN C[C@H]1OCC[C@H]1NC(=O)CN1C(=O)C(=O)N(C)C1=O ZINC000270712348 372957390 /nfs/dbraw/zinc/95/73/90/372957390.db2.gz IONAOYQKXMMZKZ-RNFRBKRXSA-N 0 0 269.257 -1.299 10 0 CAAERN [NH3+][C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000169319089 372958845 /nfs/dbraw/zinc/95/88/45/372958845.db2.gz NKIJNFXVGTVLOS-VWYCJHECSA-N 0 0 282.296 -1.521 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000272727325 372992692 /nfs/dbraw/zinc/99/26/92/372992692.db2.gz AJOWWLWQPAGXCP-HTQZYQBOSA-N 0 0 255.274 -1.904 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000272727327 372993147 /nfs/dbraw/zinc/99/31/47/372993147.db2.gz AJOWWLWQPAGXCP-SFYZADRCSA-N 0 0 255.274 -1.904 10 0 CAAERN NC(=[NH2+])NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000090197503 373010946 /nfs/dbraw/zinc/01/09/46/373010946.db2.gz GODBMAADTGZFIQ-LURJTMIESA-N 0 0 254.250 -2.205 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000272727328 372993703 /nfs/dbraw/zinc/99/37/03/372993703.db2.gz AJOWWLWQPAGXCP-YUMQZZPRSA-N 0 0 255.274 -1.904 10 0 CAAERN CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H]([NH3+])[C@@H]([C@H](O)[C@H](O)CO)O1 ZINC000016123792 372997959 /nfs/dbraw/zinc/99/79/59/372997959.db2.gz OMVQZDUAKZZNEF-FCXSISOOSA-N 0 0 281.261 -3.395 10 0 CAAERN CNC(=O)NC1CN(C(=O)N[C@@H]2CC[S@@](=O)C2)C1 ZINC000332715679 373007284 /nfs/dbraw/zinc/00/72/84/373007284.db2.gz HEFHEXAJUFGFPF-LWESTGQBSA-N 0 0 274.346 -1.170 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)NC[C@@H]2CN(C)CCO2)C1 ZINC000332768709 373008134 /nfs/dbraw/zinc/00/81/34/373008134.db2.gz DKARMEJUIFAFQF-OCCSQVGLSA-N 0 0 299.371 -1.193 10 0 CAAERN O=c1[nH]c2c(ccn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000033995080 372982363 /nfs/dbraw/zinc/98/23/63/372982363.db2.gz NXCOIQLTGGBRJE-BWZBUEFSSA-N 0 0 267.241 -1.341 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CC=CCN2)c1=O ZINC000628226006 372982783 /nfs/dbraw/zinc/98/27/83/372982783.db2.gz WQBSBNJSXQGHQX-UHFFFAOYSA-N 0 0 250.258 -1.550 10 0 CAAERN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O ZINC000034239467 372985457 /nfs/dbraw/zinc/98/54/57/372985457.db2.gz BUOUIFKLABWPRZ-ZOZBQHSOSA-N 0 0 263.246 -2.507 10 0 CAAERN N=C(NC=O)NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000005502189 372985482 /nfs/dbraw/zinc/98/54/82/372985482.db2.gz KLSAIGPSXJMERX-DPYQTVNSSA-N 0 0 262.222 -3.595 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C(C)C ZINC000365452388 372988472 /nfs/dbraw/zinc/98/84/72/372988472.db2.gz CKPXSIIQVSKEAT-TUAOUCFPSA-N 0 0 297.355 -1.049 10 0 CAAERN O=c1ccc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1 ZINC000043771845 372988524 /nfs/dbraw/zinc/98/85/24/372988524.db2.gz HVLCOPJJBYXLCO-QXFUBDJGSA-N 0 0 279.252 -1.275 10 0 CAAERN CC(=O)NC1CN(C(=O)N[C@H](C)C(=O)N(C)C)C1 ZINC000189830706 373036712 /nfs/dbraw/zinc/03/67/12/373036712.db2.gz QSNKSTKLVUZTIG-SSDOTTSWSA-N 0 0 256.306 -1.007 10 0 CAAERN CC(=O)N[C@@H]1CCN([C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)N1 ZINC000504462496 373037832 /nfs/dbraw/zinc/03/78/32/373037832.db2.gz VAKQEMLXABHYDT-IMSYWVGJSA-N 0 0 273.289 -1.668 10 0 CAAERN C[C@@H]1CCCN1S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000364217392 373037936 /nfs/dbraw/zinc/03/79/36/373037936.db2.gz NLHNMEUWXFBVTJ-RKDXNWHRSA-N 0 0 277.346 -1.098 10 0 CAAERN O=C(NC[C@H]1CN2CCN1CC2)[C@@H]1CNC(=O)C1 ZINC000178610065 373017614 /nfs/dbraw/zinc/01/76/14/373017614.db2.gz ASSOBRVDNBWGTL-UWVGGRQHSA-N 0 0 252.318 -1.762 10 0 CAAERN COCCN(CC(=O)N(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000110353073 373018385 /nfs/dbraw/zinc/01/83/85/373018385.db2.gz ZTTVLXHLWOLWRN-SECBINFHSA-N 0 0 271.317 -1.314 10 0 CAAERN CN(C)C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110359835 373018419 /nfs/dbraw/zinc/01/84/19/373018419.db2.gz YWBDASRNAOTJJL-SECBINFHSA-N 0 0 268.317 -1.052 10 0 CAAERN OC[C@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169619880 373019198 /nfs/dbraw/zinc/01/91/98/373019198.db2.gz LDRVOIOWMVOAJP-PEBLQZBPSA-N 0 0 281.308 -1.151 10 0 CAAERN O[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169619325 373019268 /nfs/dbraw/zinc/01/92/68/373019268.db2.gz SOONKKMMJCQOLI-UDLFHZNPSA-N 0 0 260.286 -1.112 10 0 CAAERN CCNC(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000113710966 373020208 /nfs/dbraw/zinc/02/02/08/373020208.db2.gz NRHJYAZEYXSNTD-SECBINFHSA-N 0 0 268.317 -1.004 10 0 CAAERN CO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(S(C)(=O)=O)C1 ZINC000365541044 373020620 /nfs/dbraw/zinc/02/06/20/373020620.db2.gz ZNMPOLVIVCXIRV-XHNCKOQMSA-N 0 0 280.346 -1.468 10 0 CAAERN CC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034522850 373020691 /nfs/dbraw/zinc/02/06/91/373020691.db2.gz PPOCTRFLRHRTTR-KAMPLNKDSA-N 0 0 250.291 -1.151 10 0 biogenic CAAERN CS(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616968886 373051663 /nfs/dbraw/zinc/05/16/63/373051663.db2.gz DVQCNWOUNAKKGL-RKDXNWHRSA-N 0 0 289.357 -1.195 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@@H]2CCNC2=O)CC1=O ZINC000616968222 373051989 /nfs/dbraw/zinc/05/19/89/373051989.db2.gz TWGQVGMHOKKRQU-RKDXNWHRSA-N 0 0 269.301 -1.514 10 0 CAAERN CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616968883 373052927 /nfs/dbraw/zinc/05/29/27/373052927.db2.gz DVQCNWOUNAKKGL-BDAKNGLRSA-N 0 0 289.357 -1.195 10 0 CAAERN CCO[C@@]1(C(=O)N[C@@H](CO)C(=O)OC)CCOC1 ZINC000401624629 373042792 /nfs/dbraw/zinc/04/27/92/373042792.db2.gz ZEESUIZPWTWIKL-KWQFWETISA-N 0 0 261.274 -1.168 10 0 CAAERN CCO[C@]1(C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 ZINC000196484858 373091653 /nfs/dbraw/zinc/09/16/53/373091653.db2.gz YLYHVAFCXKLCAL-PXSBVEPCSA-N 0 0 250.247 -1.449 10 0 CAAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000401791549 373091904 /nfs/dbraw/zinc/09/19/04/373091904.db2.gz GJOPATPIKJRNNK-PRJMDXOYSA-N 0 0 255.274 -1.186 10 0 CAAERN COC(=O)[C@@H]1CCCN(C(=O)CN2CCNCC2=O)C1 ZINC000593912185 373096072 /nfs/dbraw/zinc/09/60/72/373096072.db2.gz XXLPSQNVQRAPBA-SNVBAGLBSA-N 0 0 283.328 -1.170 10 0 CAAERN CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C(C)C ZINC000207530337 373151931 /nfs/dbraw/zinc/15/19/31/373151931.db2.gz ATVUPFVABMIOMM-DZEUPHNYSA-N 0 0 264.274 -1.360 10 0 CAAERN CC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000206660826 373137882 /nfs/dbraw/zinc/13/78/82/373137882.db2.gz WQJKXCUDTTWFSJ-DJLDLDEBSA-N 0 0 269.257 -1.331 10 0 CAAERN Cn1c(=O)cc(NC[C@H](O)[C@@H](O)[C@H](O)CO)n(C)c1=O ZINC000048546573 373141146 /nfs/dbraw/zinc/14/11/46/373141146.db2.gz JBEYHBXYBRGFEG-NYNCVSEMSA-N 0 0 289.288 -3.429 10 0 CAAERN COC(=O)[C@H](CCCCn1nnnc1N)n1nnnc1N ZINC000206987936 373142609 /nfs/dbraw/zinc/14/26/09/373142609.db2.gz ZLIVBOXBSWKMJO-LURJTMIESA-N 0 0 296.295 -1.591 10 0 CAAERN Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cl)c1=O ZINC000006069527 373219847 /nfs/dbraw/zinc/21/98/47/373219847.db2.gz CVBHYWAQQKKDRC-XLPZGREQSA-N 0 0 276.676 -1.039 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@H]1CCOC[C@H]1O ZINC000599493985 373179400 /nfs/dbraw/zinc/17/94/00/373179400.db2.gz WHEDERCZRVAMPJ-DTWKUNHWSA-N 0 0 296.345 -1.535 10 0 CAAERN CC(C)[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000005761069 373185403 /nfs/dbraw/zinc/18/54/03/373185403.db2.gz YCFRSHNMJZSIOI-SQXHDICFSA-N 0 0 281.305 -2.879 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1CO ZINC000211074563 373185746 /nfs/dbraw/zinc/18/57/46/373185746.db2.gz SHOGVEIJZIIPFU-YGBUUZGLSA-N 0 0 281.272 -1.938 10 0 CAAERN COC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000219654072 373224675 /nfs/dbraw/zinc/22/46/75/373224675.db2.gz VBANHWHZJMYCHJ-XLPZGREQSA-N 0 0 285.256 -1.747 10 0 CAAERN O=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000012350004 373224933 /nfs/dbraw/zinc/22/49/33/373224933.db2.gz UBORTCNDUKBEOP-FJFJXFQQSA-N 0 0 284.228 -2.976 10 0 CAAERN CO[C@H]1[C@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O ZINC000616583059 373189649 /nfs/dbraw/zinc/18/96/49/373189649.db2.gz XXOSQKWOPXPGQY-WJOQGRNVSA-N 0 0 277.317 -1.255 10 0 CAAERN [NH3+][C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)[O-] ZINC000616583680 373189837 /nfs/dbraw/zinc/18/98/37/373189837.db2.gz UZUBNIPDAIVWIE-QYESYBIKSA-N 0 0 259.236 -3.428 10 0 CAAERN [NH3+][C@@H]1[C@@H](O)O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O ZINC000616583152 373190037 /nfs/dbraw/zinc/19/00/37/373190037.db2.gz MTDHILKWIRSIHB-QYESYBIKSA-N 0 0 259.236 -3.428 10 0 CAAERN [NH3+][C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)[O-] ZINC000616583682 373190435 /nfs/dbraw/zinc/19/04/35/373190435.db2.gz UZUBNIPDAIVWIE-RDQKPOQOSA-N 0 0 259.236 -3.428 10 0 CAAERN NC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000616584104 373192074 /nfs/dbraw/zinc/19/20/74/373192074.db2.gz YMJWCYLPMHAALV-SXUWKVJYSA-N 0 0 253.280 -3.876 10 0 CAAERN OCc1ccccc1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000504603802 373195305 /nfs/dbraw/zinc/19/53/05/373195305.db2.gz WELIVWOMQPPCRF-LDMBFOFVSA-N 0 0 272.253 -1.685 10 0 CAAERN COC(=O)[C@@H]1CC(=O)N=C2O[C@H]3[C@@H](O[C@H](CO)[C@@H]3O)N21 ZINC000616589635 373199479 /nfs/dbraw/zinc/19/94/79/373199479.db2.gz OJAWSBWDQGSRKC-UCRNHUTHSA-N 0 0 286.240 -2.407 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@]2(C)CCCNC2=O)CC1 ZINC000365264714 373227668 /nfs/dbraw/zinc/22/76/68/373227668.db2.gz HIRDJKFBZJXVED-QMTHXVAHSA-N 0 0 297.355 -1.046 10 0 CAAERN CO[C@@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000150311703 373227696 /nfs/dbraw/zinc/22/76/96/373227696.db2.gz YAKSSRAOGINRKE-BDNRQGISSA-N 0 0 272.257 -1.889 10 0 CAAERN [CH2][n+]1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc[nH]c(=O)c21 ZINC000642693178 373232833 /nfs/dbraw/zinc/23/28/33/373232833.db2.gz RPGWKCSFDGUQAT-GZCUOZMLSA-O 0 0 282.256 -2.095 10 0 CAAERN CO[C@H]1[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000034283520 373236846 /nfs/dbraw/zinc/23/68/46/373236846.db2.gz OVYNGSFVYRPRCG-GAWUUDPSSA-N 0 0 297.271 -2.033 10 0 CAAERN Cc1cn([C@@H]2[C@@H](O)[C@H](CO)O[C@H]2CN=[N+]=[N-])c(=O)[nH]c1=O ZINC000223762166 373237782 /nfs/dbraw/zinc/23/77/82/373237782.db2.gz VDSZTTGFCRPHBT-JBDRJPRFSA-N 0 0 297.271 -1.183 10 0 CAAERN N[C@@H]1Nc2c(ncn2COC(CO)CO)C(=O)N1 ZINC000038664634 373238165 /nfs/dbraw/zinc/23/81/65/373238165.db2.gz STVGJIFQZRFUGK-SECBINFHSA-N 0 0 257.250 -2.392 10 0 CAAERN CCS(=O)(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000052053241 373304296 /nfs/dbraw/zinc/30/42/96/373304296.db2.gz KLYFXTFSAVMNSJ-SECBINFHSA-N 0 0 289.357 -1.384 10 0 CAAERN CC(C)(C)OC(=O)NC[C@@H]1CNCCN1S(N)(=O)=O ZINC000616638911 373310557 /nfs/dbraw/zinc/31/05/57/373310557.db2.gz NIOUJGOZQNSPOS-QMMMGPOBSA-N 0 0 294.377 -1.012 10 0 CAAERN NS(=O)(=O)[C@H]1CCCCN(S(N)(=O)=O)C1 ZINC000616629692 373310728 /nfs/dbraw/zinc/31/07/28/373310728.db2.gz IXZCJQZSKZMLOL-LURJTMIESA-N 0 0 257.337 -1.667 10 0 CAAERN NS(=O)(=O)[C@@H]1CCCN(S(N)(=O)=O)CC1 ZINC000616627860 373311240 /nfs/dbraw/zinc/31/12/40/373311240.db2.gz JIXFZHGYJLQHOU-ZCFIWIBFSA-N 0 0 257.337 -1.667 10 0 CAAERN CC(C)(C)OC(=O)NC[C@@H]1CN(S(N)(=O)=O)CCN1 ZINC000616634943 373311357 /nfs/dbraw/zinc/31/13/57/373311357.db2.gz FXPQKRPTCMWNDR-MRVPVSSYSA-N 0 0 294.377 -1.012 10 0 CAAERN NS(=O)(=O)[C@H]1CCCN(S(N)(=O)=O)CC1 ZINC000616629990 373312412 /nfs/dbraw/zinc/31/24/12/373312412.db2.gz JIXFZHGYJLQHOU-LURJTMIESA-N 0 0 257.337 -1.667 10 0 CAAERN CCOC(=O)[C@@H]1COCCN(S(N)(=O)=O)C1 ZINC000616661846 373314103 /nfs/dbraw/zinc/31/41/03/373314103.db2.gz AIYYFOCGBDEZJM-ZETCQYMHSA-N 0 0 252.292 -1.299 10 0 CAAERN CS(=O)(=O)N1CCOCC[C@@H]1S(N)(=O)=O ZINC000616658374 373314268 /nfs/dbraw/zinc/31/42/68/373314268.db2.gz SHDBDMBOUUHEIT-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC[C@@]2(C1)NC(=O)N(C)C2=O ZINC000263906733 373314405 /nfs/dbraw/zinc/31/44/05/373314405.db2.gz UDDDVSSOVIIISU-DAROEXNTSA-N 0 0 295.295 -1.052 10 0 CAAERN Nc1ncccc1[C@H]1CN(S(N)(=O)=O)CCN1 ZINC000616655681 373314578 /nfs/dbraw/zinc/31/45/78/373314578.db2.gz XCMUKBSTXYUXLJ-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN CS(=O)(=O)[C@@H]1COCCCN1S(N)(=O)=O ZINC000616648010 373314794 /nfs/dbraw/zinc/31/47/94/373314794.db2.gz JKQFNYNXBSMMCC-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN NS(=O)(=O)[C@@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616683814 373315890 /nfs/dbraw/zinc/31/58/90/373315890.db2.gz JOKIYLQESSNCKO-MRVPVSSYSA-N 0 0 292.342 -1.263 10 0 CAAERN NS(=O)(=O)[C@@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663297 373315916 /nfs/dbraw/zinc/31/59/16/373315916.db2.gz NUSBEQHIUXYBIP-YFKPBYRVSA-N 0 0 259.309 -2.821 10 0 CAAERN CS(=O)(=O)N1CCO[C@@H](S(N)(=O)=O)CC1 ZINC000616665176 373316082 /nfs/dbraw/zinc/31/60/82/373316082.db2.gz PYWZJLUOSUGXEB-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN NS(=O)(=O)[C@@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616680807 373316631 /nfs/dbraw/zinc/31/66/31/373316631.db2.gz PFXPCDCTVZUMRK-MRVPVSSYSA-N 0 0 292.342 -1.263 10 0 CAAERN CS(=O)(=O)N1CCOC[C@H](S(N)(=O)=O)C1 ZINC000616664407 373317083 /nfs/dbraw/zinc/31/70/83/373317083.db2.gz UDUWXNDQBBBTTK-ZCFIWIBFSA-N 0 0 258.321 -2.065 10 0 CAAERN CS(=O)(=O)[C@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616665170 373317116 /nfs/dbraw/zinc/31/71/16/373317116.db2.gz PQNDWIATXJMFKT-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN CCOC(=O)[C@H]1COCCN(S(N)(=O)=O)C1 ZINC000616662352 373317159 /nfs/dbraw/zinc/31/71/59/373317159.db2.gz AIYYFOCGBDEZJM-SSDOTTSWSA-N 0 0 252.292 -1.299 10 0 CAAERN NS(=O)(=O)[C@@H]1CCOCCN1S(N)(=O)=O ZINC000616661167 373317355 /nfs/dbraw/zinc/31/73/55/373317355.db2.gz ZVBINGXIECXBCR-RXMQYKEDSA-N 0 0 259.309 -2.473 10 0 CAAERN CS(=O)(=O)[C@@H]1COCCN(S(C)(=O)=O)C1 ZINC000616664358 373317471 /nfs/dbraw/zinc/31/74/71/373317471.db2.gz QPTGUDICVHSRHR-ZETCQYMHSA-N 0 0 257.333 -1.309 10 0 CAAERN CS(=O)(=O)N1CCO[C@H](S(N)(=O)=O)CC1 ZINC000616666667 373317535 /nfs/dbraw/zinc/31/75/35/373317535.db2.gz PYWZJLUOSUGXEB-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN COCCNC(=O)[C@H](C)N[C@H]1CCS(=O)(=O)C1 ZINC000034937533 373327672 /nfs/dbraw/zinc/32/76/72/373327672.db2.gz RGVUXHGRFFZIAY-IUCAKERBSA-N 0 0 264.347 -1.086 10 0 CAAERN C[C@H](C(=O)N[C@@H]1CCCNC1=O)N1CCNCC1=O ZINC000637957797 373362552 /nfs/dbraw/zinc/36/25/52/373362552.db2.gz JXMSOFYJWFMUMT-RKDXNWHRSA-N 0 0 268.317 -1.799 10 0 CAAERN C[C@H](C(=O)N[C@H]1CCCNC1=O)N1CCNCC1=O ZINC000637957791 373362771 /nfs/dbraw/zinc/36/27/71/373362771.db2.gz JXMSOFYJWFMUMT-BDAKNGLRSA-N 0 0 268.317 -1.799 10 0 CAAERN C[C@@H](C(=O)N[C@H]1CCCNC1=O)N1CCNCC1=O ZINC000637957795 373362864 /nfs/dbraw/zinc/36/28/64/373362864.db2.gz JXMSOFYJWFMUMT-IUCAKERBSA-N 0 0 268.317 -1.799 10 0 CAAERN C[C@H](C(=O)NCC1(C)COC1)N1CCNCC1=O ZINC000637994429 373365062 /nfs/dbraw/zinc/36/50/62/373365062.db2.gz YHJYCMXUVOSOAT-SECBINFHSA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@H](C(=O)NC[C@H]1CN(C)CCO1)N1CCNCC1=O ZINC000638274433 373406727 /nfs/dbraw/zinc/40/67/27/373406727.db2.gz GCFVXVKRFPGIOY-MNOVXSKESA-N 0 0 284.360 -1.747 10 0 CAAERN CC(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003839681 373436884 /nfs/dbraw/zinc/43/68/84/373436884.db2.gz NPPNMQWQZZXOOG-UUOKUNOPSA-N 0 0 285.300 -2.467 10 0 biogenic CAAERN CCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N ZINC000012663459 373503467 /nfs/dbraw/zinc/50/34/67/373503467.db2.gz CIOFMTDTBDVWFN-PJGXCUNHSA-N 0 0 287.272 -1.747 10 0 CAAERN Nc1nc2nn([C@H]3C[C@@H](O)[C@@H](CO)O3)cc2c(=O)[nH]1 ZINC000032302365 373525556 /nfs/dbraw/zinc/52/55/56/373525556.db2.gz DNHMRNWTKQAINX-FSDSQADBSA-N 0 0 267.245 -1.658 10 0 CAAERN Nc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000001319455 373485621 /nfs/dbraw/zinc/48/56/21/373485621.db2.gz WDFZMOBYISXVSY-RMPHRYRLSA-N 0 0 271.269 -1.553 10 0 CAAERN OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O ZINC000001320093 373485708 /nfs/dbraw/zinc/48/57/08/373485708.db2.gz MRWXACSTFXYYMV-BDNRQGISSA-N 0 0 252.230 -1.562 10 0 endogenous,in-man CAAERN O=C(C(=O)N1CCNC(=O)C1)N1C[C@@H]2CCC[C@@H]21 ZINC000335404225 373550523 /nfs/dbraw/zinc/55/05/23/373550523.db2.gz NYGHCURGQSCIEH-IUCAKERBSA-N 0 0 251.286 -1.044 10 0 CAAERN N[C@@H]1NC(=O)[C@H]2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2N1 ZINC000575189909 373560384 /nfs/dbraw/zinc/56/03/84/373560384.db2.gz ICXJLQZFQPMXIL-UZZOQSQESA-N 0 0 289.292 -5.056 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](COC(C)=O)[C@@H](O)[C@H]1O ZINC000575228701 373561857 /nfs/dbraw/zinc/56/18/57/373561857.db2.gz BUOUIFKLABWPRZ-GENCIFFESA-N 0 0 263.246 -2.507 10 0 CAAERN CC(C)C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000575232654 373562095 /nfs/dbraw/zinc/56/20/95/373562095.db2.gz ZVFBUGZJZNDPOS-IMICNGSGSA-N 0 0 293.316 -2.123 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](OC(C)=O)[C@H]1O ZINC000575232117 373562298 /nfs/dbraw/zinc/56/22/98/373562298.db2.gz IUMAERNNNSJETG-RXKWGBCNSA-N 0 0 263.246 -2.507 10 0 CAAERN CCOC(=O)C[C@H](O)CN1CCOC[C@@H]1C(N)=O ZINC000129799392 373623125 /nfs/dbraw/zinc/62/31/25/373623125.db2.gz CTHATNWVSBHKGB-DTWKUNHWSA-N 0 0 260.290 -1.513 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)NC[C@H](O)C(C)(C)C ZINC000324569696 373624876 /nfs/dbraw/zinc/62/48/76/373624876.db2.gz WEORAFIOHHDIML-QMMMGPOBSA-N 0 0 281.378 -1.094 10 0 CAAERN O=c1[nH]cnc2c1n[nH]c2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000026293011 373625759 /nfs/dbraw/zinc/62/57/59/373625759.db2.gz MTCJZZBQNCXKAP-HOPXMADZSA-N 0 0 268.229 -1.788 10 0 CAAERN CNC(=O)NC(=O)CC[N@@H+]1C[C@H]2OCCN(C)[C@H]2C1 ZINC000120942978 373628132 /nfs/dbraw/zinc/62/81/32/373628132.db2.gz KTZOJXNNKBJVPQ-VHSXEESVSA-N 0 0 270.333 -1.153 10 0 CAAERN NC(=O)C[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468886 373630599 /nfs/dbraw/zinc/63/05/99/373630599.db2.gz XWNJCNALTNAKBP-WDSKDSINSA-N 0 0 250.276 -1.908 10 0 CAAERN NC(=O)C[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468864 373630692 /nfs/dbraw/zinc/63/06/92/373630692.db2.gz XWNJCNALTNAKBP-PHDIDXHHSA-N 0 0 250.276 -1.908 10 0 CAAERN CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000584647746 373659145 /nfs/dbraw/zinc/65/91/45/373659145.db2.gz VZWLSFYVOWMPDQ-IXJGYNTHSA-N 0 0 280.317 -1.646 10 0 CAAERN CCCNC(=O)NC(=O)CN1CCOC[C@@H]1CO ZINC000168839449 373634870 /nfs/dbraw/zinc/63/48/70/373634870.db2.gz DESUBZFQIUODMR-VIFPVBQESA-N 0 0 259.306 -1.085 10 0 CAAERN CCNC(=O)NC(=O)[C@@H](C)N1CCOC[C@@H]1CO ZINC000168864594 373636344 /nfs/dbraw/zinc/63/63/44/373636344.db2.gz IARQOQBJIYJMAR-BDAKNGLRSA-N 0 0 259.306 -1.086 10 0 CAAERN CCNC(=O)NC(=O)[C@H](C)N1CCOC[C@@H]1CO ZINC000168864674 373636782 /nfs/dbraw/zinc/63/67/82/373636782.db2.gz IARQOQBJIYJMAR-IUCAKERBSA-N 0 0 259.306 -1.086 10 0 CAAERN CCS(=O)(=O)NCC(=O)NC[C@H]1CN2CCN1CC2 ZINC000179454900 373637147 /nfs/dbraw/zinc/63/71/47/373637147.db2.gz YIQVBVAWAPCKHV-JTQLQIEISA-N 0 0 290.389 -1.958 10 0 CAAERN COC(=O)C[C@@]1(O)C[C@H](O)[C@H](OC(C)=O)[C@@H](O)C1 ZINC000584657251 373658177 /nfs/dbraw/zinc/65/81/77/373658177.db2.gz IHIJEUQBRYRKPX-MPKXCIJOSA-N 0 0 262.258 -1.272 10 0 CAAERN C[C@@]1(N[C@@H]2C[C@H](O)[C@@H](CO)O2)N=CN=C2N=CN=C21 ZINC000584649314 373658335 /nfs/dbraw/zinc/65/83/35/373658335.db2.gz NSRRWJARQJHYBD-PJFCORBGSA-N 0 0 265.273 -1.316 10 0 CAAERN C[C@@H](O[C@@H]1[C@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000035645495 373646612 /nfs/dbraw/zinc/64/66/12/373646612.db2.gz MSFSPUZXLOGKHJ-RQXIQXTJSA-N 0 0 251.235 -2.758 10 0 CAAERN CO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000584606698 373658644 /nfs/dbraw/zinc/65/86/44/373658644.db2.gz MROPAPAWXXBVIF-APLZJWDSSA-N 0 0 278.257 -1.426 10 0 CAAERN O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O ZINC000584605768 373658730 /nfs/dbraw/zinc/65/87/30/373658730.db2.gz RWDNROPIZFGEAU-NFXCPBFJSA-N 0 0 270.281 -1.610 10 0 CAAERN OC[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015956273 373599243 /nfs/dbraw/zinc/59/92/43/373599243.db2.gz NEZJDVYDSZTRFS-OSUNSFLBSA-N 0 0 256.254 -1.135 10 0 in-vitro CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@H](n3cnc(C(N)=O)n3)[C@H]2O1 ZINC000575418275 373601817 /nfs/dbraw/zinc/60/18/17/373601817.db2.gz GFAYNBSWGHNOGJ-JQCUSGDOSA-N 0 0 284.272 -1.213 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H]([C@H](O)F)[C@@](O)(F)[C@@H]1O ZINC000575448364 373610871 /nfs/dbraw/zinc/61/08/71/373610871.db2.gz DAOIBCYSHNVMAP-CVBHLRHXSA-N 0 0 257.189 -2.485 10 0 CAAERN Cn1c(N)c(N2CCO[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000094267376 373715599 /nfs/dbraw/zinc/71/55/99/373715599.db2.gz LUZPUYHNJDQWHR-ZCFIWIBFSA-N 0 0 256.262 -2.147 10 0 CAAERN Nc1cc(N)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000231418318 373716929 /nfs/dbraw/zinc/71/69/29/373716929.db2.gz PBKCIBKAITVBJG-UHFFFAOYSA-N 0 0 266.304 -1.854 10 0 CAAERN Nc1ncc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2n1 ZINC000584625039 373659413 /nfs/dbraw/zinc/65/94/13/373659413.db2.gz ZJULHVONJUKVPY-RRKCRQDMSA-N 0 0 251.246 -1.100 10 0 CAAERN OC[C@H]1O[C@@H](n2cnc3c2=NNN2C=CNC=32)C[C@@H]1O ZINC000584659559 373660100 /nfs/dbraw/zinc/66/01/00/373660100.db2.gz XYKXTYVHBQQDND-XLPZGREQSA-N 0 0 278.272 -2.981 10 0 CAAERN CN(C)C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[n-]c1=O ZINC000584659130 373660327 /nfs/dbraw/zinc/66/03/27/373660327.db2.gz YPYUBVRNWIUYDI-UHFFFAOYSA-N 0 0 251.202 -1.174 10 0 CAAERN CCOC(=O)CC[C@@]1(C(=O)OCC)NC(=O)CNC1=O ZINC000584658999 373660592 /nfs/dbraw/zinc/66/05/92/373660592.db2.gz RIXZGFOMONXICU-GFCCVEGCSA-N 0 0 286.284 -1.122 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000584657535 373661399 /nfs/dbraw/zinc/66/13/99/373661399.db2.gz YMWIDFWIGPLHHV-RZVDLVGDSA-N 0 0 267.245 -2.593 10 0 CAAERN O=c1nc[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnn21 ZINC000584640478 373661538 /nfs/dbraw/zinc/66/15/38/373661538.db2.gz PDJOIWCHLKCCJH-XUTVFYLZSA-N 0 0 268.229 -2.016 10 0 CAAERN CC(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO ZINC000584631895 373661644 /nfs/dbraw/zinc/66/16/44/373661644.db2.gz ZNTLDFXUEXXXFI-PEBGCTIMSA-N 0 0 285.256 -1.750 10 0 CAAERN CCOC(=O)[C@H](N)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000224112697 373664946 /nfs/dbraw/zinc/66/49/46/373664946.db2.gz IKNYUCNJIUVELE-WDEREUQCSA-N 0 0 285.344 -1.190 10 0 CAAERN CCOC(=O)[C@@H](N)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000224112542 373665358 /nfs/dbraw/zinc/66/53/58/373665358.db2.gz IKNYUCNJIUVELE-MNOVXSKESA-N 0 0 285.344 -1.190 10 0 CAAERN O=C(NCCN1CCOCC1)C1=NNC(=O)CC1 ZINC000035132757 373665556 /nfs/dbraw/zinc/66/55/56/373665556.db2.gz LFNJNKHZVLSJHV-UHFFFAOYSA-N 0 0 254.290 -1.299 10 0 CAAERN N[C@H]1Nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 ZINC000504771418 373666429 /nfs/dbraw/zinc/66/64/29/373666429.db2.gz KDAIDLWLFVIIPN-AKEPGGOCSA-N 0 0 269.261 -2.079 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035132744 373666584 /nfs/dbraw/zinc/66/65/84/373666584.db2.gz DQKVLIPGRPETCH-ZETCQYMHSA-N 0 0 252.274 -1.024 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](COC(C)=O)[C@H](O)[C@@H]1O ZINC000306146154 373669009 /nfs/dbraw/zinc/66/90/09/373669009.db2.gz BUOUIFKLABWPRZ-SOYHJAILSA-N 0 0 263.246 -2.507 10 0 CAAERN C[C@H]1CN(C(=O)NCCNC(=O)C2CC2)C[C@@H](C(N)=O)O1 ZINC000623447900 373679989 /nfs/dbraw/zinc/67/99/89/373679989.db2.gz GFTYFWKBMNZESG-WPRPVWTQSA-N 0 0 298.343 -1.203 10 0 CAAERN C[C@H]1CN(C(=O)NCCNC(=O)C2CC2)C[C@H](C(N)=O)O1 ZINC000623447899 373680684 /nfs/dbraw/zinc/68/06/84/373680684.db2.gz GFTYFWKBMNZESG-WCBMZHEXSA-N 0 0 298.343 -1.203 10 0 CAAERN [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000028631259 373689172 /nfs/dbraw/zinc/68/91/72/373689172.db2.gz BBBXWRGITSUJPB-SFYZADRCSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O ZINC000035856315 373704912 /nfs/dbraw/zinc/70/49/12/373704912.db2.gz FKWSSJHRJXJIMZ-ATRFCDNQSA-N 0 0 278.211 -1.269 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1CCO ZINC000040843286 373738828 /nfs/dbraw/zinc/73/88/28/373738828.db2.gz SORQWSCHVYGEPE-CIUDSAMLSA-N 0 0 272.257 -2.288 10 0 CAAERN COC(=O)C[C@@H]1C(C(=O)OC)=[N+]([O-])O[C@@H]1C(=O)OC ZINC000138582871 373757847 /nfs/dbraw/zinc/75/78/47/373757847.db2.gz AOWFCLPWPMCLQZ-XRGYYRRGSA-N 0 0 276.221 -1.332 10 0 CAAERN COCC(COC)S(=O)(=O)N[C@H]1CCOC[C@@H]1O ZINC000641633107 373810874 /nfs/dbraw/zinc/81/08/74/373810874.db2.gz CFMNGWWBRVITIH-UWVGGRQHSA-N 0 0 283.346 -1.283 10 0 CAAERN CCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000033766884 373814142 /nfs/dbraw/zinc/81/41/42/373814142.db2.gz ZQKFRTNUONNUBH-QUARPLMYSA-N 0 0 263.290 -1.643 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000013545191 373814563 /nfs/dbraw/zinc/81/45/63/373814563.db2.gz KTNVTDIFZTZBJY-IQIPOGNMSA-N 0 0 277.317 -1.609 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000250177282 373816022 /nfs/dbraw/zinc/81/60/22/373816022.db2.gz PAECLWKKOWTEJJ-NEIIFZKFSA-N 0 0 297.271 -2.619 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000250177291 373817415 /nfs/dbraw/zinc/81/74/15/373817415.db2.gz PAECLWKKOWTEJJ-VXYMXFEESA-N 0 0 297.271 -2.619 10 0 CAAERN Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000014555472 373818699 /nfs/dbraw/zinc/81/86/99/373818699.db2.gz WJNGQIYEQLPJMN-ICQCTTRCSA-N 0 0 282.256 -2.259 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O ZINC000106385654 373823772 /nfs/dbraw/zinc/82/37/72/373823772.db2.gz OEWLGQKSTDZKFN-JOSBNCMWSA-N 0 0 264.259 -3.839 10 0 CAAERN COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000014855727 373839926 /nfs/dbraw/zinc/83/99/26/373839926.db2.gz SIXFVXJMCGPTRB-NJMOYASZSA-N 0 0 286.280 -1.126 10 0 CAAERN O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000017046059 373826368 /nfs/dbraw/zinc/82/63/68/373826368.db2.gz VSGKVJPCJOJUBP-ZTVLKNOQSA-N 0 0 283.280 -1.784 10 0 in-vitro CAAERN CC(C)[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000065742711 373797716 /nfs/dbraw/zinc/79/77/16/373797716.db2.gz LXTJQOKOTMRERV-BIIVNPBRSA-N 0 0 279.289 -2.513 10 0 CAAERN NC(=O)C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000065742697 373798162 /nfs/dbraw/zinc/79/81/62/373798162.db2.gz AOBQWGHMIKNEHI-RVYJMPDJSA-N 0 0 294.260 -4.294 10 0 CAAERN C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000065742693 373798410 /nfs/dbraw/zinc/79/84/10/373798410.db2.gz UEKCFAIUNCFLEA-FIJBBSBCSA-N 0 0 251.235 -3.149 10 0 CAAERN CC(C)C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000065742701 373798596 /nfs/dbraw/zinc/79/85/96/373798596.db2.gz ZVFBUGZJZNDPOS-PPRSSJNSSA-N 0 0 293.316 -2.123 10 0 CAAERN CCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000065740907 373798653 /nfs/dbraw/zinc/79/86/53/373798653.db2.gz GLDKHCZSFYJVMF-CIQUZCHMSA-N 0 0 265.331 -1.317 10 0 CAAERN COCC(COC)S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000641372135 373801786 /nfs/dbraw/zinc/80/17/86/373801786.db2.gz OQEYXTNIQJKXNW-SECBINFHSA-N 0 0 283.346 -1.329 10 0 CAAERN CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)n1 ZINC000027330495 373886070 /nfs/dbraw/zinc/88/60/70/373886070.db2.gz UZWXAPMSNDKDNK-XJCFNFQFSA-N 0 0 296.287 -1.938 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000352091712 373894488 /nfs/dbraw/zinc/89/44/88/373894488.db2.gz HCBFOCNXPBENMK-LPEHRKFASA-N 0 0 270.333 -1.155 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N[C@H]2CCC[C@@H](O)C2)c1=O ZINC000614145471 373870167 /nfs/dbraw/zinc/87/01/67/373870167.db2.gz OPGPFUJDWBLGDJ-VHSXEESVSA-N 0 0 281.312 -1.033 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N[C@@H]2CCC[C@@H](O)C2)c1=O ZINC000614145468 373870224 /nfs/dbraw/zinc/87/02/24/373870224.db2.gz OPGPFUJDWBLGDJ-NXEZZACHSA-N 0 0 281.312 -1.033 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N[C@H]2CCC[C@H](O)C2)c1=O ZINC000614145469 373870564 /nfs/dbraw/zinc/87/05/64/373870564.db2.gz OPGPFUJDWBLGDJ-UWVGGRQHSA-N 0 0 281.312 -1.033 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N[C@@H]2CCC[C@H](O)C2)c1=O ZINC000614145473 373870654 /nfs/dbraw/zinc/87/06/54/373870654.db2.gz OPGPFUJDWBLGDJ-ZJUUUORDSA-N 0 0 281.312 -1.033 10 0 CAAERN Cc1cnn(CCNC(=O)CN2CCNCC2=O)c1 ZINC000567266074 373956821 /nfs/dbraw/zinc/95/68/21/373956821.db2.gz HGZNNPHDUIDLPZ-UHFFFAOYSA-N 0 0 265.317 -1.260 10 0 CAAERN C[C@@H](O[C@@H]1[C@H]([NH3+])[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000001575889 296208234 /nfs/dbraw/zinc/20/82/34/296208234.db2.gz MSFSPUZXLOGKHJ-BDIBXJNUSA-N 0 0 251.235 -2.758 10 0 CAAERN CNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCSC2)C1=O ZINC000022523382 374016622 /nfs/dbraw/zinc/01/66/22/374016622.db2.gz XHFSVBDMIFZROK-SNVBAGLBSA-N 0 0 286.313 -1.131 10 0 CAAERN C[C@@H]1CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C(=O)NC1=O ZINC000197567608 374025726 /nfs/dbraw/zinc/02/57/26/374025726.db2.gz BTFXIEGOSDSOGN-CRYJZLASSA-N 0 0 260.246 -2.387 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000145547586 374027257 /nfs/dbraw/zinc/02/72/57/374027257.db2.gz MYEUFSLWFIOAGY-IIRVCBMXSA-N 0 0 284.264 -1.470 10 0 CAAERN NC=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000114223435 374027425 /nfs/dbraw/zinc/02/74/25/374027425.db2.gz ACOLLHGHSGMOTG-UHEPSQPSSA-N 0 0 299.283 -2.837 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)cc1F ZINC000167236623 374027505 /nfs/dbraw/zinc/02/75/05/374027505.db2.gz GJXRADCYCFGMRR-UAKXSSHOSA-N 0 0 264.184 -1.736 10 0 CAAERN NC(=O)[C@H]1[C@H](C(N)=O)C(=O)C(=O)N1C1CCCCC1 ZINC000198684962 374028942 /nfs/dbraw/zinc/02/89/42/374028942.db2.gz XAOGVIHWOSQUGM-JGVFFNPUSA-N 0 0 267.285 -1.314 10 0 CAAERN NNC(=O)C1=C(NN)C(=O)N(C2CCCCC2)C1 ZINC000048524011 374029803 /nfs/dbraw/zinc/02/98/03/374029803.db2.gz OBOFYPXTEDVLGB-UHFFFAOYSA-N 0 0 253.306 -1.131 10 0 CAAERN CN(CC(=O)NCC(=O)N1CCCC1)S(C)(=O)=O ZINC000046187925 374032009 /nfs/dbraw/zinc/03/20/09/374032009.db2.gz BWYJGFSCTAQTFJ-UHFFFAOYSA-N 0 0 277.346 -1.384 10 0 CAAERN O=c1[nH]c2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000080851226 374033613 /nfs/dbraw/zinc/03/36/13/374033613.db2.gz ZQIXICISNQZUQJ-UUOKFMHZSA-N 0 0 284.228 -2.976 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])n1cc(F)c(=O)[nH]c1=O ZINC000003617719 374041355 /nfs/dbraw/zinc/04/13/55/374041355.db2.gz KIKHXLDDKLVSNQ-UCORVYFPSA-N 0 0 274.208 -2.278 10 0 CAAERN CCOC(=O)C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000584881710 374041494 /nfs/dbraw/zinc/04/14/94/374041494.db2.gz ZUWYKXKPKJGPPP-WDSKDSINSA-N 0 0 251.260 -2.176 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])n1cc(F)c(=O)[nH]c1=O ZINC000003617717 374041504 /nfs/dbraw/zinc/04/15/04/374041504.db2.gz KIKHXLDDKLVSNQ-WVZVXSGGSA-N 0 0 274.208 -2.278 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002560940 374042507 /nfs/dbraw/zinc/04/25/07/374042507.db2.gz JDIQCVUDDFENPU-ZKWXMUAHSA-N 0 0 297.315 -1.627 10 0 CAAERN CO[C@@H]1[C@@H](O)[C@H](n2cc(C)c(N)nc2=O)O[C@@H]1CO ZINC000106383984 374047443 /nfs/dbraw/zinc/04/74/43/374047443.db2.gz NQWWPNJIDJMFGO-BDNRQGISSA-N 0 0 271.273 -1.600 10 0 CAAERN O[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@H](O)[C@H]1O ZINC000106382357 374047804 /nfs/dbraw/zinc/04/78/04/374047804.db2.gz SOONKKMMJCQOLI-MPVQUNCYSA-N 0 0 260.286 -1.112 10 0 CAAERN O=c1n2ccnc2ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000106382727 374048129 /nfs/dbraw/zinc/04/81/29/374048129.db2.gz DUCZQUFMCSTEHH-XCWAXFADSA-N 0 0 267.241 -1.893 10 0 CAAERN Cn1c2c(c(=O)n(C)c1=O)=[N+]([O-])C1(CCCCC1)N=2 ZINC000225433681 374081553 /nfs/dbraw/zinc/08/15/53/374081553.db2.gz DXIHNXQSXNJUMB-UHFFFAOYSA-N 0 0 265.293 -1.742 10 0 CAAERN NC(=O)[C@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616691532 374049527 /nfs/dbraw/zinc/04/95/27/374049527.db2.gz KSAQWXUQQDUFIP-SSDOTTSWSA-N 0 0 256.287 -1.024 10 0 CAAERN C[C@@]1(O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000106384031 374049560 /nfs/dbraw/zinc/04/95/60/374049560.db2.gz NVKAMPJSWMHVDK-DLDNLMDASA-N 0 0 297.271 -2.297 10 0 CAAERN CO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H]1O ZINC000106384039 374049564 /nfs/dbraw/zinc/04/95/64/374049564.db2.gz ABXDBVMGRKZFRC-LEIICMHDSA-N 0 0 282.256 -1.615 10 0 CAAERN COC(=O)[C@H]1CC(=O)N=C2O[C@H]3[C@@H](O[C@H](CO)[C@@H]3O)N21 ZINC000106403102 374050041 /nfs/dbraw/zinc/05/00/41/374050041.db2.gz OJAWSBWDQGSRKC-VSXZJALUSA-N 0 0 286.240 -2.407 10 0 CAAERN CCO[C@@]1(C(=O)NC[C@H](O)C(=O)OC)CCOC1 ZINC000401947303 374056315 /nfs/dbraw/zinc/05/63/15/374056315.db2.gz XATBGBCJFBSANO-KWQFWETISA-N 0 0 261.274 -1.168 10 0 CAAERN CCOC(=O)C[C@@H](O)CN1CCOC[C@H]1C(N)=O ZINC000250658402 374059463 /nfs/dbraw/zinc/05/94/63/374059463.db2.gz CTHATNWVSBHKGB-BDAKNGLRSA-N 0 0 260.290 -1.513 10 0 CAAERN CCOC(=O)C[C@H](O)CN1CCOC[C@H]1C(N)=O ZINC000250658405 374060047 /nfs/dbraw/zinc/06/00/47/374060047.db2.gz CTHATNWVSBHKGB-IUCAKERBSA-N 0 0 260.290 -1.513 10 0 CAAERN CCOC(=O)C(NC(=O)[C@@H]1CNC(=O)C1)C(=O)OCC ZINC000110348104 374061714 /nfs/dbraw/zinc/06/17/14/374061714.db2.gz ATZRJPURUBAPKF-ZETCQYMHSA-N 0 0 286.284 -1.267 10 0 CAAERN O=C([C@@H]1CC(=O)NC(=O)N1)N1CC[C@@H](CCO)C1 ZINC000310860071 374072348 /nfs/dbraw/zinc/07/23/48/374072348.db2.gz QFKSDCALEZUYCV-YUMQZZPRSA-N 0 0 255.274 -1.185 10 0 CAAERN CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000077302088 374074789 /nfs/dbraw/zinc/07/47/89/374074789.db2.gz GLDKHCZSFYJVMF-SPFKKGSWSA-N 0 0 265.331 -1.317 10 0 in-vitro CAAERN COC(=O)c1cn(C[C@H](O)CN2CCOCC2)nn1 ZINC000311771982 374076263 /nfs/dbraw/zinc/07/62/63/374076263.db2.gz HLPXHYWKVNQPAI-SECBINFHSA-N 0 0 270.289 -1.242 10 0 CAAERN CC1(C)O[C@H]2[C@H](n3cnc(C(N)=O)n3)O[C@H](CO)[C@@H]2O1 ZINC000065743095 374076385 /nfs/dbraw/zinc/07/63/85/374076385.db2.gz GFAYNBSWGHNOGJ-JTGULSINSA-N 0 0 284.272 -1.213 10 0 in-vitro CAAERN [O-][n+]1onc2c1CCC1=[N+]([O-])[C@@H](N3CCOCC3)C[C@]21O ZINC000225396626 374076782 /nfs/dbraw/zinc/07/67/82/374076782.db2.gz LPHICSGGSSETMR-ZYHUDNBSSA-N 0 0 297.291 -1.654 10 0 CAAERN Nc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)n[nH]c21 ZINC000028012549 374117211 /nfs/dbraw/zinc/11/72/11/374117211.db2.gz KBHMEHLJSZMEMI-HOPXMADZSA-N 0 0 267.245 -1.911 10 0 CAAERN C=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C ZINC000002572013 374118540 /nfs/dbraw/zinc/11/85/40/374118540.db2.gz FKGNJSNSYBVIBL-IWXIMVSXSA-N 0 0 290.268 -2.112 10 0 CAAERN C[C@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O ZINC000028473958 374122140 /nfs/dbraw/zinc/12/21/40/374122140.db2.gz NYPIRLYMDJMKGW-RWDUTDNCSA-N 0 0 259.237 -1.196 10 0 CAAERN [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000028631254 374124946 /nfs/dbraw/zinc/12/49/46/374124946.db2.gz BBBXWRGITSUJPB-JGVFFNPUSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c21 ZINC000018275505 374090820 /nfs/dbraw/zinc/09/08/20/374090820.db2.gz KBHMEHLJSZMEMI-KSYZLYKTSA-N 0 0 267.245 -1.911 10 0 in-vivo CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)C[C@@H](C(N)=O)O1 ZINC000623999091 374102917 /nfs/dbraw/zinc/10/29/17/374102917.db2.gz JVPFSYIKGIRRIH-KYXWUPHJSA-N 0 0 298.343 -1.062 10 0 CAAERN CCN1CCN(CC(=O)N[C@@H]2CCCNC2=O)C(=O)C1=O ZINC000069336051 374180166 /nfs/dbraw/zinc/18/01/66/374180166.db2.gz XIMKEWVEQMJZNY-SECBINFHSA-N 0 0 296.327 -1.928 10 0 CAAERN C[C@@H](NS(=O)(=O)N(C)C)C(=O)N1CCOCC1 ZINC000056635553 374136575 /nfs/dbraw/zinc/13/65/75/374136575.db2.gz LLWZTMWWYCHGLX-MRVPVSSYSA-N 0 0 265.335 -1.370 10 0 CAAERN O=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000029397214 374139633 /nfs/dbraw/zinc/13/96/33/374139633.db2.gz MVORBLZUGBSUNB-BWZBUEFSSA-N 0 0 256.214 -2.010 10 0 CAAERN CN1CCN(C[C@@H](O)CN2CCCC2=O)CC1=O ZINC000133084790 374142906 /nfs/dbraw/zinc/14/29/06/374142906.db2.gz VQOFZFDEQVGNIZ-SNVBAGLBSA-N 0 0 255.318 -1.256 10 0 CAAERN OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000242620139 374146311 /nfs/dbraw/zinc/14/63/11/374146311.db2.gz PUQSUZTXKPLAPR-RXGFPQBGSA-N 0 0 286.280 -1.642 10 0 CAAERN OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000242620136 374147172 /nfs/dbraw/zinc/14/71/72/374147172.db2.gz PUQSUZTXKPLAPR-KSSYENDESA-N 0 0 286.280 -1.642 10 0 CAAERN C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1SCCN1N=O ZINC000255992280 189999960 /nfs/dbraw/zinc/99/99/60/189999960.db2.gz OJCOTBMZAAXFAB-WXUMCUSRSA-N 0 0 252.292 -1.494 10 0 CAAERN CCCN1C[C@](O)([C@H](O)[C@@H](O)[C@H](O)CO)SC1=S ZINC000256001475 190000684 /nfs/dbraw/zinc/00/06/84/190000684.db2.gz SJAKLSXXQWGQEG-IBCQBUCCSA-N 0 0 297.398 -1.506 10 0 CAAERN CCCN1C[C@](O)([C@H](O)[C@@H](O)[C@@H](O)CO)SC1=S ZINC000256001477 190000695 /nfs/dbraw/zinc/00/06/95/190000695.db2.gz SJAKLSXXQWGQEG-QHOPCYEYSA-N 0 0 297.398 -1.506 10 0 CAAERN CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000256006146 190001450 /nfs/dbraw/zinc/00/14/50/190001450.db2.gz VDOSYEAOEHMJQD-WTPMCQDGSA-N 0 0 277.317 -1.253 10 0 CAAERN CN1CCO[C@@H](CNC(=O)CN2CCNCC2=O)C1 ZINC000574633888 335035483 /nfs/dbraw/zinc/03/54/83/335035483.db2.gz DMTGWUSWIWNHBB-JTQLQIEISA-N 0 0 270.333 -2.135 10 0 CAAERN O=C([C@H]1COCCN1)N1CC[C@@H](N2CCOCC2)C1 ZINC000088372414 284577063 /nfs/dbraw/zinc/57/70/63/284577063.db2.gz YVFTUBQQXMIJBT-VXGBXAGGSA-N 0 0 269.345 -1.092 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)N1CCNC1=O ZINC000189311813 296260163 /nfs/dbraw/zinc/26/01/63/296260163.db2.gz ZILZOFAUNCAQJY-MRVPVSSYSA-N 0 0 254.290 -1.251 10 0 CAAERN CC(C)NS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000310083016 252087478 /nfs/dbraw/zinc/08/74/78/252087478.db2.gz KWMLEJCPQJTXCT-VIFPVBQESA-N 0 0 265.335 -1.459 10 0 CAAERN O=C(CNC(=O)[C@H]1CNC(=O)C1)N1CCOCC1 ZINC000305467583 252087839 /nfs/dbraw/zinc/08/78/39/252087839.db2.gz VCBNSJDXPWDSFZ-MRVPVSSYSA-N 0 0 255.274 -1.903 10 0 CAAERN CCN1C[C@H](C(=O)N2CCC[C@](O)(C(N)=O)C2)CC1=O ZINC000312416845 252088909 /nfs/dbraw/zinc/08/89/09/252088909.db2.gz GPTPSMLYTPFPPA-NOZJJQNGSA-N 0 0 283.328 -1.306 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCC[C@@](O)(C(N)=O)C2)C[C@@H](C)O1 ZINC000314595424 252089046 /nfs/dbraw/zinc/08/90/46/252089046.db2.gz FSJRFXFRWHMLKS-GYSYKLTISA-N 0 0 299.371 -1.066 10 0 CAAERN CCN1C[C@@H](C(=O)N2CCC[C@](O)(C(N)=O)C2)CC1=O ZINC000312416847 252089635 /nfs/dbraw/zinc/08/96/35/252089635.db2.gz GPTPSMLYTPFPPA-TVQRCGJNSA-N 0 0 283.328 -1.306 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC000314348282 252089683 /nfs/dbraw/zinc/08/96/83/252089683.db2.gz PKNVPVHESREFRZ-DTWKUNHWSA-N 0 0 299.327 -1.075 10 0 CAAERN CO[C@H]1C[C@H](CO)N(CC(=O)N2CCNC2=O)C1 ZINC000310855074 252090431 /nfs/dbraw/zinc/09/04/31/252090431.db2.gz MTZCKWUDWVDGLN-BDAKNGLRSA-N 0 0 257.290 -1.380 10 0 CAAERN CN1CCO[C@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21 ZINC000328861973 252091231 /nfs/dbraw/zinc/09/12/31/252091231.db2.gz AVGRYCFRQBNQEN-UWVGGRQHSA-N 0 0 266.305 -1.395 10 0 CAAERN Cn1cnn(CC(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)c1=O ZINC000328861920 252091353 /nfs/dbraw/zinc/09/13/53/252091353.db2.gz AUOAKLRWXYFIHZ-QWRGUYRKSA-N 0 0 295.343 -1.487 10 0 CAAERN CN1CCO[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21 ZINC000328861974 252091546 /nfs/dbraw/zinc/09/15/46/252091546.db2.gz AVGRYCFRQBNQEN-VHSXEESVSA-N 0 0 266.305 -1.395 10 0 CAAERN CO[C@H]1C[C@H](C(=O)N2CC(C)(O)C2)N(S(C)(=O)=O)C1 ZINC000328681444 252091794 /nfs/dbraw/zinc/09/17/94/252091794.db2.gz CNACRIHZMLUYFL-DTWKUNHWSA-N 0 0 292.357 -1.372 10 0 CAAERN CN1CCO[C@H]2CCN(C(=O)Cn3cnnn3)C[C@H]21 ZINC000328862335 252092808 /nfs/dbraw/zinc/09/28/08/252092808.db2.gz AVGRYCFRQBNQEN-ZJUUUORDSA-N 0 0 266.305 -1.395 10 0 CAAERN CC1(O)CN(C(=O)[C@H]2CC[C@H](C(=O)N3CC(C)(O)C3)O2)C1 ZINC000328706852 252092832 /nfs/dbraw/zinc/09/28/32/252092832.db2.gz PTUATBHPKWLLBF-NXEZZACHSA-N 0 0 298.339 -1.280 10 0 CAAERN NC(=O)NC(=O)CN1CCN(Cc2ccon2)CC1 ZINC000075857345 252078113 /nfs/dbraw/zinc/07/81/13/252078113.db2.gz ALFKUQBYYAVFSW-UHFFFAOYSA-N 0 0 267.289 -1.013 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000270947036 252083328 /nfs/dbraw/zinc/08/33/28/252083328.db2.gz YNSHOYKFMZLLCU-BDAKNGLRSA-N 0 0 269.301 -1.826 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000270947037 252084185 /nfs/dbraw/zinc/08/41/85/252084185.db2.gz YNSHOYKFMZLLCU-DTWKUNHWSA-N 0 0 269.301 -1.826 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000356941784 252145018 /nfs/dbraw/zinc/14/50/18/252145018.db2.gz WTCOOURZWZLJMR-VHSXEESVSA-N 0 0 291.373 -1.581 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000356941242 252145616 /nfs/dbraw/zinc/14/56/16/252145616.db2.gz VMXBHYHVPYOUPV-IVZWLZJFSA-N 0 0 291.373 -1.535 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC[C@H](C)N1CCOCC1 ZINC000357217867 252147633 /nfs/dbraw/zinc/14/76/33/252147633.db2.gz PAGYKKBZIHEPAO-UHTWSYAYSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@H]1C(C)C ZINC000357576679 252150676 /nfs/dbraw/zinc/15/06/76/252150676.db2.gz CKPXSIIQVSKEAT-IJLUTSLNSA-N 0 0 297.355 -1.049 10 0 CAAERN CC(=O)N1CSC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1CO ZINC000359543164 252163285 /nfs/dbraw/zinc/16/32/85/252163285.db2.gz BPWKNVANFDPVDW-KXUCPTDWSA-N 0 0 274.342 -1.138 10 0 CAAERN Cn1cc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)c(N)n1 ZINC000037557304 184540113 /nfs/dbraw/zinc/54/01/13/184540113.db2.gz WZGKOQUIQHARCP-SSDOTTSWSA-N 0 0 287.345 -1.112 10 0 CAAERN CC(=O)N1CCN(S(=O)(=O)c2cn(C)nc2N)CC1 ZINC000037557535 184540688 /nfs/dbraw/zinc/54/06/88/184540688.db2.gz FYQHICKMZQNWKO-UHFFFAOYSA-N 0 0 287.345 -1.145 10 0 CAAERN CN1CCN(C(=O)CN2C[C@H](O)C[C@@H]2CO)CC1 ZINC000360489573 252168816 /nfs/dbraw/zinc/16/88/16/252168816.db2.gz GUURMVJFZZUWDX-GHMZBOCLSA-N 0 0 257.334 -1.812 10 0 CAAERN CO[C@]1(C(=O)N2CCN(CCO)CC2)CCOC1 ZINC000353443492 252138923 /nfs/dbraw/zinc/13/89/23/252138923.db2.gz CQZKZVAVRPVSNF-GFCCVEGCSA-N 0 0 258.318 -1.072 10 0 CAAERN NC(=O)CN1CCN(C(=O)[C@H]2CC(F)(F)CN2)CC1 ZINC000367483463 252181634 /nfs/dbraw/zinc/18/16/34/252181634.db2.gz MOSPRFYIMXNZRT-MRVPVSSYSA-N 0 0 276.287 -1.387 10 0 CAAERN CO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(S(C)(=O)=O)C1 ZINC000370509648 252190382 /nfs/dbraw/zinc/19/03/82/252190382.db2.gz VRHRNRIWWAPULQ-HRDYMLBCSA-N 0 0 280.346 -1.468 10 0 CAAERN CS(=O)(=O)N1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000371475916 252191869 /nfs/dbraw/zinc/19/18/69/252191869.db2.gz QHHWKAHVSUXAFV-SECBINFHSA-N 0 0 289.357 -1.384 10 0 CAAERN C[C@H](C(=O)N1CCN(CC(N)=O)CC1)N1CCOCC1 ZINC000408001938 252213177 /nfs/dbraw/zinc/21/31/77/252213177.db2.gz CYEASSMTUNOTAW-LLVKDONJSA-N 0 0 284.360 -1.663 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)[C@H](C)C(=O)N(C)C)C1 ZINC000375222312 252201419 /nfs/dbraw/zinc/20/14/19/252201419.db2.gz KTLHKTAEPZNYER-KXUCPTDWSA-N 0 0 294.373 -1.126 10 0 CAAERN CCNC(=O)NC(=O)CN1C[C@H](OC)C[C@H]1CO ZINC000375401521 252202134 /nfs/dbraw/zinc/20/21/34/252202134.db2.gz HQTQSRUPXBATPI-DTWKUNHWSA-N 0 0 259.306 -1.086 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1[C@H](C)COC[C@H]1C ZINC000407999359 252213313 /nfs/dbraw/zinc/21/33/13/252213313.db2.gz VOXSIODCUCPLQQ-HTQZYQBOSA-N 0 0 265.335 -1.324 10 0 CAAERN C[C@H](C(=O)N1CC[C@H](S(N)(=O)=O)C1)N1CCOCC1 ZINC000408000754 252213353 /nfs/dbraw/zinc/21/33/53/252213353.db2.gz HJOBXWHMIHDEJS-ZJUUUORDSA-N 0 0 291.373 -1.404 10 0 CAAERN CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000378421218 252208599 /nfs/dbraw/zinc/20/85/99/252208599.db2.gz HTEBTLPCBWGSNB-RKDXNWHRSA-N 0 0 289.357 -1.337 10 0 CAAERN CNS(=O)(=O)NCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000407997151 252213628 /nfs/dbraw/zinc/21/36/28/252213628.db2.gz OEORYUBRWCKSQB-YUMQZZPRSA-N 0 0 265.335 -1.276 10 0 CAAERN NC(=O)[C@H]1CC[C@@H](C(=O)N2CCN(C3CC3)C(=O)C2)O1 ZINC000407963593 252209715 /nfs/dbraw/zinc/20/97/15/252209715.db2.gz FDXKXZYHGFTDBO-ZJUUUORDSA-N 0 0 281.312 -1.148 10 0 CAAERN CN(C)S(=O)(=O)CCCN1CCO[C@H](CO)C1 ZINC000407948860 252209777 /nfs/dbraw/zinc/20/97/77/252209777.db2.gz AQNYMMXELUZMON-JTQLQIEISA-N 0 0 266.363 -1.039 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N1CCO[C@@H](CO)C1 ZINC000408003017 252212916 /nfs/dbraw/zinc/21/29/16/252212916.db2.gz QQPWYSOWERQKLH-SECBINFHSA-N 0 0 280.346 -1.512 10 0 CAAERN CN(C)C(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1 ZINC000407958221 252209901 /nfs/dbraw/zinc/20/99/01/252209901.db2.gz PJYCVGOYSNIHSW-VIFPVBQESA-N 0 0 258.322 -1.214 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000407960928 252209939 /nfs/dbraw/zinc/20/99/39/252209939.db2.gz YRSPRTCBVXOOOD-XLPZGREQSA-N 0 0 276.314 -1.315 10 0 CAAERN CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000400274881 252210224 /nfs/dbraw/zinc/21/02/24/252210224.db2.gz ZJTOBWYBOGEYAC-RKDXNWHRSA-N 0 0 289.357 -1.337 10 0 CAAERN CC(=O)N1CC(C(=O)N2CCN(S(N)(=O)=O)CC2)C1 ZINC000407951787 252210436 /nfs/dbraw/zinc/21/04/36/252210436.db2.gz DFALLOQCVWXVNB-UHFFFAOYSA-N 0 0 290.345 -2.188 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@@H](S(C)(=O)=O)C1 ZINC000407962893 252210600 /nfs/dbraw/zinc/21/06/00/252210600.db2.gz FBRCEAZDWADBPT-ZJUUUORDSA-N 0 0 276.358 -1.038 10 0 CAAERN CS(=O)(=O)N1CCC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000400274880 252210623 /nfs/dbraw/zinc/21/06/23/252210623.db2.gz ZJTOBWYBOGEYAC-IUCAKERBSA-N 0 0 289.357 -1.337 10 0 CAAERN CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000400274878 252210709 /nfs/dbraw/zinc/21/07/09/252210709.db2.gz ZJTOBWYBOGEYAC-BDAKNGLRSA-N 0 0 289.357 -1.337 10 0 CAAERN CN(C)C(=O)N1CCO[C@H](CN(C)CC(N)=O)C1 ZINC000407958216 252211003 /nfs/dbraw/zinc/21/10/03/252211003.db2.gz PJYCVGOYSNIHSW-SECBINFHSA-N 0 0 258.322 -1.214 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)NCCNS(C)(=O)=O ZINC000407991509 252211380 /nfs/dbraw/zinc/21/13/80/252211380.db2.gz VTORDXKNYOJPNO-MRVPVSSYSA-N 0 0 292.361 -1.544 10 0 CAAERN CNC(=O)NC1CN(C(=O)N[C@@H](C)CS(C)(=O)=O)C1 ZINC000407987861 252211473 /nfs/dbraw/zinc/21/14/73/252211473.db2.gz RTJLCGXQMNCYTA-ZETCQYMHSA-N 0 0 292.361 -1.258 10 0 CAAERN CN1CCO[C@@H](CNS(=O)(=O)N2CCOCC2)C1 ZINC000407970054 252212072 /nfs/dbraw/zinc/21/20/72/252212072.db2.gz ASAGOLUQNVONSZ-JTQLQIEISA-N 0 0 279.362 -1.516 10 0 CAAERN CNS(=O)(=O)N1CCN(C(=O)[C@@H](C)COC)CC1 ZINC000407994625 252212238 /nfs/dbraw/zinc/21/22/38/252212238.db2.gz DBZJTWMVQHASLF-VIFPVBQESA-N 0 0 279.362 -1.123 10 0 CAAERN C[C@H](C(=O)NC[C@]1(O)CCOC1)N1CCOCC1 ZINC000407994427 252212243 /nfs/dbraw/zinc/21/22/43/252212243.db2.gz BSBXKVOVYPLYCT-ZYHUDNBSSA-N 0 0 258.318 -1.025 10 0 CAAERN C[C@H](C(=O)N1CCO[C@@H](C(N)=O)C1)N1CCOCC1 ZINC000408003421 252213010 /nfs/dbraw/zinc/21/30/10/252213010.db2.gz WZRJUOKCRZEFKC-NXEZZACHSA-N 0 0 271.317 -1.580 10 0 CAAERN CNC(=O)NC1CN(C(=O)N[C@H](C)CS(C)(=O)=O)C1 ZINC000407987860 252212508 /nfs/dbraw/zinc/21/25/08/252212508.db2.gz RTJLCGXQMNCYTA-SSDOTTSWSA-N 0 0 292.361 -1.258 10 0 CAAERN C[C@H](C(=O)NC[C@@]1(O)CCOC1)N1CCOCC1 ZINC000407994425 252212516 /nfs/dbraw/zinc/21/25/16/252212516.db2.gz BSBXKVOVYPLYCT-PWSUYJOCSA-N 0 0 258.318 -1.025 10 0 CAAERN COC[C@H](C)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408124100 252223403 /nfs/dbraw/zinc/22/34/03/252223403.db2.gz MQBARNNAQVRCTC-QMMMGPOBSA-N 0 0 265.335 -1.383 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@](F)(CO)C1 ZINC000408119892 252223411 /nfs/dbraw/zinc/22/34/11/252223411.db2.gz RJEGVXNWUGBEAD-SECBINFHSA-N 0 0 283.325 -1.637 10 0 CAAERN C[C@H](C(=O)NCC(=O)N1CCOCC1)N1CCOCC1 ZINC000408119342 252223852 /nfs/dbraw/zinc/22/38/52/252223852.db2.gz GYTBLKZLZOKUJL-LLVKDONJSA-N 0 0 285.344 -1.318 10 0 CAAERN CC(C)N(C)C(=O)CN1CCN(S(N)(=O)=O)CC1 ZINC000408134764 252223864 /nfs/dbraw/zinc/22/38/64/252223864.db2.gz VDMIPWXVYDNSJX-UHFFFAOYSA-N 0 0 278.378 -1.326 10 0 CAAERN C[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)C(=O)N1CCOCC1 ZINC000408114968 252223898 /nfs/dbraw/zinc/22/38/98/252223898.db2.gz GVSITPVOPOPBLP-ZJUUUORDSA-N 0 0 283.328 -1.172 10 0 CAAERN CCCC(=O)NCC(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408123313 252224059 /nfs/dbraw/zinc/22/40/59/252224059.db2.gz FSSBETHASLPAOD-UHFFFAOYSA-N 0 0 292.361 -1.750 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@@](F)(CO)C1 ZINC000408119894 252224231 /nfs/dbraw/zinc/22/42/31/252224231.db2.gz RJEGVXNWUGBEAD-VIFPVBQESA-N 0 0 283.325 -1.637 10 0 CAAERN CC(=O)N1CC(NC(=O)[C@H](NS(C)(=O)=O)C(C)C)C1 ZINC000408140960 252224259 /nfs/dbraw/zinc/22/42/59/252224259.db2.gz SJXIXFIPDBCBBM-SNVBAGLBSA-N 0 0 291.373 -1.093 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCC[C@](F)(CO)C2)c1=O ZINC000408120020 252224373 /nfs/dbraw/zinc/22/43/73/252224373.db2.gz BXWKJSVGYOZKJC-CYBMUJFWSA-N 0 0 299.302 -1.130 10 0 CAAERN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000408181513 252226442 /nfs/dbraw/zinc/22/64/42/252226442.db2.gz DDUOLXLPCXKILN-SFYZADRCSA-N 0 0 275.330 -1.727 10 0 CAAERN CC(C)NS(=O)(=O)NC[C@@H](O)CN1CCOCC1 ZINC000408146709 252225077 /nfs/dbraw/zinc/22/50/77/252225077.db2.gz UAKUOQBQXJLISM-SNVBAGLBSA-N 0 0 281.378 -1.488 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)C1 ZINC000408160693 252225420 /nfs/dbraw/zinc/22/54/20/252225420.db2.gz JTOQQUBLALCLII-RKDXNWHRSA-N 0 0 255.274 -1.634 10 0 CAAERN C[C@H]1CN(C)CCN1C(=O)Cn1ncn(C)c1=O ZINC000408145581 252225471 /nfs/dbraw/zinc/22/54/71/252225471.db2.gz UAIFXRDHBTXCQN-VIFPVBQESA-N 0 0 253.306 -1.256 10 0 CAAERN CC(C)NS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408146722 252225520 /nfs/dbraw/zinc/22/55/20/252225520.db2.gz UEYAPATWAIDZSF-SSDOTTSWSA-N 0 0 251.308 -1.585 10 0 CAAERN COC(=O)[C@@H](O)CNS(=O)(=O)N1C[C@H](C)OC[C@H]1C ZINC000408146535 252225577 /nfs/dbraw/zinc/22/55/77/252225577.db2.gz QCONZNBEAIQNRE-VGMNWLOBSA-N 0 0 296.345 -1.536 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCCCNC2=O)C[C@H](C(N)=O)O1 ZINC000408156998 252225717 /nfs/dbraw/zinc/22/57/17/252225717.db2.gz FXMVWMZSJCBCOO-OPRDCNLKSA-N 0 0 298.343 -1.061 10 0 CAAERN CO[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)C[C@@H]1OC ZINC000408162781 252225774 /nfs/dbraw/zinc/22/57/74/252225774.db2.gz ZJICILYFSIKHDY-KYXWUPHJSA-N 0 0 272.301 -1.109 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C[C@@H](CO)O1 ZINC000408161656 252225938 /nfs/dbraw/zinc/22/59/38/252225938.db2.gz ORDVVLMLAXAOQR-KATARQTJSA-N 0 0 272.301 -1.373 10 0 CAAERN C[NH+](C)C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)CCO1 ZINC000408151063 252225988 /nfs/dbraw/zinc/22/59/88/252225988.db2.gz SPHDZGBNTBNRJT-GMTAPVOTSA-N 0 0 285.344 -1.192 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C1 ZINC000408160689 252225997 /nfs/dbraw/zinc/22/59/97/252225997.db2.gz JTOQQUBLALCLII-IUCAKERBSA-N 0 0 255.274 -1.634 10 0 CAAERN CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000408181514 252226773 /nfs/dbraw/zinc/22/67/73/252226773.db2.gz DDUOLXLPCXKILN-YUMQZZPRSA-N 0 0 275.330 -1.727 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000407999363 252213907 /nfs/dbraw/zinc/21/39/07/252213907.db2.gz VOXSIODCUCPLQQ-YUMQZZPRSA-N 0 0 265.335 -1.324 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](C(N)=O)C1)N1CCOCC1 ZINC000408003426 252213924 /nfs/dbraw/zinc/21/39/24/252213924.db2.gz WZRJUOKCRZEFKC-ZJUUUORDSA-N 0 0 271.317 -1.580 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3C[C@@H]3C2=O)C1 ZINC000408012658 252214039 /nfs/dbraw/zinc/21/40/39/252214039.db2.gz LRZOODDSFVCVQQ-HLTSFMKQSA-N 0 0 279.296 -1.285 10 0 CAAERN CC(C)NS(=O)(=O)NC[C@H](O)CN1CCOCC1 ZINC000408146708 252226092 /nfs/dbraw/zinc/22/60/92/252226092.db2.gz UAKUOQBQXJLISM-JTQLQIEISA-N 0 0 281.378 -1.488 10 0 CAAERN C[C@H]1OCCN(S(=O)(=O)C[C@@H]2CCOC2)[C@@H]1C(N)=O ZINC000408028921 252214351 /nfs/dbraw/zinc/21/43/51/252214351.db2.gz AGCDVOOJGKYYGS-BBBLOLIVSA-N 0 0 292.357 -1.073 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)N1CCOCC1 ZINC000408028853 252214475 /nfs/dbraw/zinc/21/44/75/252214475.db2.gz GDMWXLNIUFREFH-SFYZADRCSA-N 0 0 281.309 -1.539 10 0 CAAERN NS(=O)(=O)[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000408016621 252214895 /nfs/dbraw/zinc/21/48/95/252214895.db2.gz LMAPDYUUYQRHFW-YUMQZZPRSA-N 0 0 275.330 -1.598 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000408031706 252215586 /nfs/dbraw/zinc/21/55/86/252215586.db2.gz XEHZAEIPRFWVHX-JTQLQIEISA-N 0 0 291.373 -1.579 10 0 CAAERN C[C@@H](CS(C)(=O)=O)NC(=O)[C@H]1COCCN1C ZINC000408039786 252215994 /nfs/dbraw/zinc/21/59/94/252215994.db2.gz YTCOGNAODVLHCY-DTWKUNHWSA-N 0 0 264.347 -1.134 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@H]2COCCN2C)CCO1 ZINC000408035792 252216019 /nfs/dbraw/zinc/21/60/19/252216019.db2.gz NOMQQULLPFFSDF-NXEZZACHSA-N 0 0 272.301 -1.283 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@@H](NC(N)=O)C1 ZINC000408042053 252216032 /nfs/dbraw/zinc/21/60/32/252216032.db2.gz FVXDMJFZOAWWRY-BDAKNGLRSA-N 0 0 256.306 -1.414 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)CN2CCOCC2)C1 ZINC000408039883 252216148 /nfs/dbraw/zinc/21/61/48/252216148.db2.gz ZZBZABAZAZSBPO-UWVGGRQHSA-N 0 0 271.317 -1.580 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000408037895 252216475 /nfs/dbraw/zinc/21/64/75/252216475.db2.gz GESLQOKWIGWMES-LLVKDONJSA-N 0 0 298.387 -1.275 10 0 CAAERN C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H](C(N)=O)O1 ZINC000408148348 252226152 /nfs/dbraw/zinc/22/61/52/252226152.db2.gz LTILYXVXRLOOBY-BWZBUEFSSA-N 0 0 255.274 -1.634 10 0 CAAERN C[C@@H](CS(C)(=O)=O)NC(=O)[C@@H]1COCCN1C ZINC000408039787 252216762 /nfs/dbraw/zinc/21/67/62/252216762.db2.gz YTCOGNAODVLHCY-IUCAKERBSA-N 0 0 264.347 -1.134 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000408037896 252216873 /nfs/dbraw/zinc/21/68/73/252216873.db2.gz GESLQOKWIGWMES-NSHDSACASA-N 0 0 298.387 -1.275 10 0 CAAERN CCNC(=O)C1CN(C(=O)[C@@H]2COCCN2C)C1 ZINC000408039926 252216918 /nfs/dbraw/zinc/21/69/18/252216918.db2.gz ARKJVWBBCLOFNL-JTQLQIEISA-N 0 0 255.318 -1.089 10 0 CAAERN C[C@H](NC(=O)CN1CCOCC1)C(=O)N1CCOCC1 ZINC000408042804 252216975 /nfs/dbraw/zinc/21/69/75/252216975.db2.gz TWSPWIFCGUXHLQ-NSHDSACASA-N 0 0 285.344 -1.318 10 0 CAAERN C[C@@H](NC(=O)CN1CCOCC1)C(=O)N1CCOCC1 ZINC000408042803 252217043 /nfs/dbraw/zinc/21/70/43/252217043.db2.gz TWSPWIFCGUXHLQ-LLVKDONJSA-N 0 0 285.344 -1.318 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@@H]1CS(N)(=O)=O ZINC000408037389 252217127 /nfs/dbraw/zinc/21/71/27/252217127.db2.gz CTESQERXFRNGCG-ZJUUUORDSA-N 0 0 291.373 -1.404 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000408049890 252217827 /nfs/dbraw/zinc/21/78/27/252217827.db2.gz BBLKRCQDWIWGJN-YUMQZZPRSA-N 0 0 268.310 -1.191 10 0 CAAERN C[C@@H]1OCC[C@@]1(O)CNC(=O)[C@H]1COCCN1C ZINC000408048716 252217856 /nfs/dbraw/zinc/21/78/56/252217856.db2.gz OWCWZUBJQDINOO-HOSYDEDBSA-N 0 0 258.318 -1.027 10 0 CAAERN CCNC(=O)C1CN(C(=O)[C@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408049858 252217889 /nfs/dbraw/zinc/21/78/89/252217889.db2.gz AYWYBXKJPMHFMW-AWEZNQCLSA-N 0 0 297.355 -1.046 10 0 CAAERN COC(=O)CN1CCN(C(=O)[C@H]2COCCN2C)CC1 ZINC000408046652 252218018 /nfs/dbraw/zinc/21/80/18/252218018.db2.gz MMMIESLPXDLUNQ-LLVKDONJSA-N 0 0 285.344 -1.366 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CN(C)CCO2)C[C@H]1C(N)=O ZINC000408055074 252218049 /nfs/dbraw/zinc/21/80/49/252218049.db2.gz QLBNEVMKBOACJB-BBBLOLIVSA-N 0 0 255.318 -1.103 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N(C)C[C@H](O)CO)C1 ZINC000408054172 252218150 /nfs/dbraw/zinc/21/81/50/252218150.db2.gz KRHFXJIRAZUPIK-JQWIXIFHSA-N 0 0 274.317 -1.829 10 0 CAAERN C[C@H]1OCCN(CC(=O)N2CCN(C)CC2)[C@@H]1C(N)=O ZINC000408046080 252218174 /nfs/dbraw/zinc/21/81/74/252218174.db2.gz JWMDBSGYSXCMNA-PWSUYJOCSA-N 0 0 284.360 -1.665 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@H]2COCCN2C)CC1 ZINC000408044401 252218229 /nfs/dbraw/zinc/21/82/29/252218229.db2.gz NNRUVIJOXWLFQI-WDEREUQCSA-N 0 0 285.344 -1.631 10 0 CAAERN COC(=O)[C@@]1(NC(=O)[C@H]2COCCN2C)CCOC1 ZINC000408049767 252218248 /nfs/dbraw/zinc/21/82/48/252218248.db2.gz AAQMJWAIJOMMEQ-BXKDBHETSA-N 0 0 272.301 -1.235 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@@H](C)N2CCOCC2)CC1 ZINC000408047115 252218375 /nfs/dbraw/zinc/21/83/75/252218375.db2.gz ZDBRCHHDCQPNQU-VXGBXAGGSA-N 0 0 299.371 -1.241 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N[C@H]2CC(=O)N(C)C2)C1 ZINC000408052507 252218513 /nfs/dbraw/zinc/21/85/13/252218513.db2.gz VJJCLADQYOCFAF-GXFFZTMASA-N 0 0 283.328 -1.293 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCN(C(=O)CO)CC1 ZINC000408044171 252218521 /nfs/dbraw/zinc/21/85/21/252218521.db2.gz MMPLZEUCAAOEDP-JTQLQIEISA-N 0 0 271.317 -2.020 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CN1CCOCC1 ZINC000408054106 252218549 /nfs/dbraw/zinc/21/85/49/252218549.db2.gz QTGIQUGDSPXGMF-BDAKNGLRSA-N 0 0 259.281 -1.257 10 0 CAAERN CCS(=O)(=O)NCC(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000408054500 252218741 /nfs/dbraw/zinc/21/87/41/252218741.db2.gz MGYDIUIGRDQICP-HTQZYQBOSA-N 0 0 277.346 -1.495 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2C[C@H](O)C[C@@H]2CO)N(C)C1 ZINC000408053268 252218748 /nfs/dbraw/zinc/21/87/48/252218748.db2.gz GEYILTGJOMPZFT-ZNSHCXBVSA-N 0 0 258.318 -1.340 10 0 CAAERN CNC(=O)[C@H]1CN(C(=O)[C@H]2COCCN2C)CCO1 ZINC000408047624 252218842 /nfs/dbraw/zinc/21/88/42/252218842.db2.gz RHNBAGBCZPZWKI-NXEZZACHSA-N 0 0 271.317 -1.710 10 0 CAAERN CS(=O)(=O)NCCN1C[C@H](F)C[C@H]1C(N)=O ZINC000408046417 252218898 /nfs/dbraw/zinc/21/88/98/252218898.db2.gz WOBKYESHLQRIDO-RQJHMYQMSA-N 0 0 253.299 -1.567 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)N1CCOCC1 ZINC000408044489 252219152 /nfs/dbraw/zinc/21/91/52/252219152.db2.gz OBHWEMIGJVGOCO-BDAKNGLRSA-N 0 0 259.281 -1.257 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)NCC(=O)N1CCCC1 ZINC000408185383 252226948 /nfs/dbraw/zinc/22/69/48/252226948.db2.gz JFMXMALSLIGJDQ-UHFFFAOYSA-N 0 0 277.346 -1.384 10 0 CAAERN CNC(=O)NCC(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408063248 252219820 /nfs/dbraw/zinc/21/98/20/252219820.db2.gz PREJIIMAFWKXJT-SVRRBLITSA-N 0 0 258.278 -1.983 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408057395 252219962 /nfs/dbraw/zinc/21/99/62/252219962.db2.gz UEAKOMUXIWNMSN-CYBMUJFWSA-N 0 0 283.328 -1.436 10 0 CAAERN COC(=O)[C@@H]1CC[C@H]1C(=O)N1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000408070080 252220393 /nfs/dbraw/zinc/22/03/93/252220393.db2.gz FDYIVMPWIFCXCQ-IWSPIJDZSA-N 0 0 295.295 -1.052 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408057396 252220446 /nfs/dbraw/zinc/22/04/46/252220446.db2.gz UEAKOMUXIWNMSN-ZDUSSCGKSA-N 0 0 283.328 -1.436 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000408065922 252220518 /nfs/dbraw/zinc/22/05/18/252220518.db2.gz RNXJRDXSYIJQSC-YUMQZZPRSA-N 0 0 281.334 -2.352 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000408056668 252220611 /nfs/dbraw/zinc/22/06/11/252220611.db2.gz KAZGRTBUZACAEN-GWCFXTLKSA-N 0 0 285.344 -1.454 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000408057634 252220644 /nfs/dbraw/zinc/22/06/44/252220644.db2.gz XDPNVQMASSATLN-ZDUSSCGKSA-N 0 0 283.328 -1.162 10 0 CAAERN C[C@@H]1CN(C(=O)CN2C(=O)NC(=O)C2(C)C)C[C@H]1C(N)=O ZINC000408061873 252220662 /nfs/dbraw/zinc/22/06/62/252220662.db2.gz LBKVVDNWHGWGGV-HTQZYQBOSA-N 0 0 296.327 -1.103 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21 ZINC000408061745 252220722 /nfs/dbraw/zinc/22/07/22/252220722.db2.gz WYYJRABFZXVXKU-HTQZYQBOSA-N 0 0 290.345 -2.223 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)CN2CCOCC2)C1 ZINC000408056984 252220792 /nfs/dbraw/zinc/22/07/92/252220792.db2.gz ODJHRHJFLHKSOZ-GFCCVEGCSA-N 0 0 271.317 -1.843 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)CN2CCOCC2)C1 ZINC000408056985 252220875 /nfs/dbraw/zinc/22/08/75/252220875.db2.gz ODJHRHJFLHKSOZ-LBPRGKRZSA-N 0 0 271.317 -1.843 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000408057633 252220930 /nfs/dbraw/zinc/22/09/30/252220930.db2.gz XDPNVQMASSATLN-CYBMUJFWSA-N 0 0 283.328 -1.162 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)CS(C)(=O)=O)C[C@@H]1C ZINC000408110458 252221368 /nfs/dbraw/zinc/22/13/68/252221368.db2.gz QHGRIURAZWFQDX-VHSXEESVSA-N 0 0 278.374 -1.056 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000408105555 252221562 /nfs/dbraw/zinc/22/15/62/252221562.db2.gz UYDXAPAMIRRRLP-MNOVXSKESA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)CS(C)(=O)=O)C[C@H]1C ZINC000408110456 252221637 /nfs/dbraw/zinc/22/16/37/252221637.db2.gz QHGRIURAZWFQDX-NXEZZACHSA-N 0 0 278.374 -1.056 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C ZINC000408392527 252237735 /nfs/dbraw/zinc/23/77/35/252237735.db2.gz HNVDNZSNFXYINX-UJNFCWOMSA-N 0 0 269.301 -1.685 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000408401367 252238404 /nfs/dbraw/zinc/23/84/04/252238404.db2.gz BOTTUNQIMPAWDL-VHSXEESVSA-N 0 0 293.389 -1.551 10 0 CAAERN CNS(=O)(=O)CC(=O)NC[C@H]1CCC[C@H]1O ZINC000408404458 252238879 /nfs/dbraw/zinc/23/88/79/252238879.db2.gz OKCCTJBEKAWFOK-HTQZYQBOSA-N 0 0 250.320 -1.187 10 0 CAAERN CNS(=O)(=O)c1ccc(N2C[C@@H](O)[C@H](O)C2)nc1 ZINC000408397392 252238981 /nfs/dbraw/zinc/23/89/81/252238981.db2.gz UZUGABSKVKFUGS-RKDXNWHRSA-N 0 0 273.314 -1.469 10 0 CAAERN CN1CCN(CC(=O)N2CC[C@H](CCO)C2)CC1=O ZINC000408439073 252239413 /nfs/dbraw/zinc/23/94/13/252239413.db2.gz NKZASLRUWIYHRQ-LLVKDONJSA-N 0 0 269.345 -1.009 10 0 CAAERN CN1CCN(CC(=O)N2CCn3ccnc3C2)CC1=O ZINC000408436465 252240236 /nfs/dbraw/zinc/24/02/36/252240236.db2.gz CVSJQPJKWORYSY-UHFFFAOYSA-N 0 0 277.328 -1.001 10 0 CAAERN CN1CCN(CC(=O)N[C@H]2CCc3ncnn3C2)CC1=O ZINC000408437771 252240304 /nfs/dbraw/zinc/24/03/04/252240304.db2.gz ZGHSDJDLVQQPAU-JTQLQIEISA-N 0 0 292.343 -1.517 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)NCCS(=O)(=O)NC ZINC000408422245 252240329 /nfs/dbraw/zinc/24/03/29/252240329.db2.gz QBSQMTMIMNLXFG-QMMMGPOBSA-N 0 0 292.361 -1.544 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000408448955 252241285 /nfs/dbraw/zinc/24/12/85/252241285.db2.gz CPOFUZKRRDHXAY-DTWKUNHWSA-N 0 0 280.346 -1.514 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CC(n2ccnn2)C1 ZINC000408451584 252241289 /nfs/dbraw/zinc/24/12/89/252241289.db2.gz MLCKYEOCVDAKMB-MRVPVSSYSA-N 0 0 287.345 -1.059 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000408448956 252241328 /nfs/dbraw/zinc/24/13/28/252241328.db2.gz CPOFUZKRRDHXAY-IUCAKERBSA-N 0 0 280.346 -1.514 10 0 CAAERN Cc1cc(NC(=O)CN2C[C@@H](O)[C@H](O)C2)n(C)n1 ZINC000408444508 252241617 /nfs/dbraw/zinc/24/16/17/252241617.db2.gz UPZONHKPMVJHSB-RKDXNWHRSA-N 0 0 254.290 -1.296 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CC(n2ccnn2)C1 ZINC000408451586 252241792 /nfs/dbraw/zinc/24/17/92/252241792.db2.gz MLCKYEOCVDAKMB-QMMMGPOBSA-N 0 0 287.345 -1.059 10 0 CAAERN Cn1nc(N2CCN(S(C)(=O)=O)CC2)ccc1=O ZINC000408190618 252227531 /nfs/dbraw/zinc/22/75/31/252227531.db2.gz BIPSKJJYTXRDJJ-UHFFFAOYSA-N 0 0 272.330 -1.138 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCS1(=O)=O ZINC000408198609 252227709 /nfs/dbraw/zinc/22/77/09/252227709.db2.gz SXAYTIOLRRSCQV-SFYZADRCSA-N 0 0 260.315 -1.232 10 0 CAAERN CN1CCO[C@H](CNC(=O)CN2CCN(C)C(=O)C2)C1 ZINC000408229568 252228115 /nfs/dbraw/zinc/22/81/15/252228115.db2.gz UDSPXUHXGLIBKK-LLVKDONJSA-N 0 0 284.360 -1.793 10 0 CAAERN CC[C@@H]1C[C@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408204092 252228233 /nfs/dbraw/zinc/22/82/33/252228233.db2.gz SXGMFMQZNSNBIV-WDEREUQCSA-N 0 0 297.355 -1.046 10 0 CAAERN CN1CCO[C@@H](CNC(=O)CN2CCN(C)C(=O)C2)C1 ZINC000408229569 252228681 /nfs/dbraw/zinc/22/86/81/252228681.db2.gz UDSPXUHXGLIBKK-NSHDSACASA-N 0 0 284.360 -1.793 10 0 CAAERN C[C@@H]1C[C@@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408203774 252228850 /nfs/dbraw/zinc/22/88/50/252228850.db2.gz RXOOEVUFNQSHGG-NXEZZACHSA-N 0 0 283.328 -1.436 10 0 CAAERN CN1CC[C@H](NC(=O)NC[C@H]2CN(C)CCO2)C1=O ZINC000408207418 252229170 /nfs/dbraw/zinc/22/91/70/252229170.db2.gz WPUFFIMTEBYXID-UWVGGRQHSA-N 0 0 270.333 -1.153 10 0 CAAERN CC[C@@H]1C[C@@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408204087 252229220 /nfs/dbraw/zinc/22/92/20/252229220.db2.gz SXGMFMQZNSNBIV-GHMZBOCLSA-N 0 0 297.355 -1.046 10 0 CAAERN C[C@@H]1C[C@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408203779 252229328 /nfs/dbraw/zinc/22/93/28/252229328.db2.gz RXOOEVUFNQSHGG-ZJUUUORDSA-N 0 0 283.328 -1.436 10 0 CAAERN CN(C)C(=O)CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000408265974 252229626 /nfs/dbraw/zinc/22/96/26/252229626.db2.gz WGTWQVJHROAYQL-UHFFFAOYSA-N 0 0 277.346 -1.432 10 0 CAAERN CNC(=O)N[C@H]1CCN(Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000408255452 252230386 /nfs/dbraw/zinc/23/03/86/252230386.db2.gz HWAQDYNUSWPYHF-VIFPVBQESA-N 0 0 295.343 -1.413 10 0 CAAERN C[C@H](NC(=O)[C@H]1CN(C)CCO1)C(=O)N1CCOCC1 ZINC000408238433 252230449 /nfs/dbraw/zinc/23/04/49/252230449.db2.gz XGLMRNVFRIRGSB-WDEREUQCSA-N 0 0 285.344 -1.320 10 0 CAAERN CNC(=O)N[C@@H]1CCN(CC(=O)N2CCN(C)CC2)C1 ZINC000408257486 252230510 /nfs/dbraw/zinc/23/05/10/252230510.db2.gz QHTRDEHSEWESGX-LLVKDONJSA-N 0 0 283.376 -1.236 10 0 CAAERN CNC(=O)N[C@H]1CCN(CC(=O)N2CCNC(=O)C2)C1 ZINC000408255952 252230749 /nfs/dbraw/zinc/23/07/49/252230749.db2.gz JXAROAJCVAKGHU-VIFPVBQESA-N 0 0 283.332 -2.052 10 0 CAAERN CN1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)CC1=O ZINC000408234021 252230812 /nfs/dbraw/zinc/23/08/12/252230812.db2.gz ARZHBZHWGKNBNB-VIFPVBQESA-N 0 0 268.317 -1.558 10 0 CAAERN CCN1CCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408477265 252243055 /nfs/dbraw/zinc/24/30/55/252243055.db2.gz FEGZTQIIQPQHAQ-QMMMGPOBSA-N 0 0 277.346 -1.208 10 0 CAAERN C[C@@H]1CN(CCNS(C)(=O)=O)C[C@@H](C(N)=O)O1 ZINC000408277699 252231488 /nfs/dbraw/zinc/23/14/88/252231488.db2.gz QMVOIURNFPGBIG-SFYZADRCSA-N 0 0 265.335 -1.890 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCOCC2)C[C@@H](C(N)=O)O1 ZINC000408279058 252231550 /nfs/dbraw/zinc/23/15/50/252231550.db2.gz XDTCTADOMGJRQQ-ZJUUUORDSA-N 0 0 271.317 -1.580 10 0 CAAERN C[C@@H]1CN(C(=O)NCC(=O)N2CCCC2)C[C@@H](C(N)=O)O1 ZINC000408278297 252231574 /nfs/dbraw/zinc/23/15/74/252231574.db2.gz STDKNAZJGCQEGT-ZJUUUORDSA-N 0 0 298.343 -1.107 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@H](C)N2CCN(C)CC2)C1 ZINC000408275560 252231599 /nfs/dbraw/zinc/23/15/99/252231599.db2.gz BCFOYMZRMWRESU-JTQLQIEISA-N 0 0 268.361 -1.031 10 0 CAAERN CC[S@](=O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1 ZINC000408273723 252231898 /nfs/dbraw/zinc/23/18/98/252231898.db2.gz SGOPGASOGBOTQP-YYSFKGJASA-N 0 0 276.358 -1.193 10 0 CAAERN CC1(C)C(=O)NC(=O)N1CC(=O)N1CCC[C@@H]1C(N)=O ZINC000408274255 252231938 /nfs/dbraw/zinc/23/19/38/252231938.db2.gz JZLPRAVZZFXCOM-SSDOTTSWSA-N 0 0 282.300 -1.207 10 0 CAAERN Cn1cc(C[C@H](O)C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)cn1 ZINC000408269958 252232011 /nfs/dbraw/zinc/23/20/11/252232011.db2.gz MXROCTFVKFIYHJ-RWMBFGLXSA-N 0 0 294.355 -1.135 10 0 CAAERN CC(=O)N1CC(C(=O)N[C@@H](C)C(=O)N2CCOCC2)C1 ZINC000408284859 252232986 /nfs/dbraw/zinc/23/29/86/252232986.db2.gz BECMUDCPBJXBJS-VIFPVBQESA-N 0 0 283.328 -1.172 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NC[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000408285643 252233177 /nfs/dbraw/zinc/23/31/77/252233177.db2.gz HCYVBWPALRDHTH-UTLUCORTSA-N 0 0 298.343 -1.061 10 0 CAAERN CC(=O)N1CC[C@H](NS(=O)(=O)N2CCOCC2)C1 ZINC000408285515 252233264 /nfs/dbraw/zinc/23/32/64/252233264.db2.gz HKTOFJJILAXSOV-JTQLQIEISA-N 0 0 277.346 -1.226 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000408296270 252233448 /nfs/dbraw/zinc/23/34/48/252233448.db2.gz BXPOSFQSGJQAFJ-DTWKUNHWSA-N 0 0 277.346 -1.923 10 0 CAAERN C[C@H]1C(=O)NCCCN1C(=O)CS(=O)(=O)N(C)C ZINC000408292779 252233481 /nfs/dbraw/zinc/23/34/81/252233481.db2.gz DVKJNCTYPYDEKI-QMMMGPOBSA-N 0 0 277.346 -1.385 10 0 CAAERN CNS(=O)(=O)CCNC(=O)N1CCCNC(=O)[C@H]1C ZINC000408286511 252233558 /nfs/dbraw/zinc/23/35/58/252233558.db2.gz MAQPARAAJPCPRQ-MRVPVSSYSA-N 0 0 292.361 -1.544 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)Cn1cccnc1=O ZINC000408288998 252233669 /nfs/dbraw/zinc/23/36/69/252233669.db2.gz AXOSGFAZTMTMBS-SECBINFHSA-N 0 0 264.285 -1.020 10 0 CAAERN CCN(C)C(=O)CNC(=O)N1CCO[C@@H](CO)C1 ZINC000408348811 252234679 /nfs/dbraw/zinc/23/46/79/252234679.db2.gz KPSNSOZWJJVJSY-SECBINFHSA-N 0 0 259.306 -1.133 10 0 CAAERN CCN(C)S(=O)(=O)N1CC(NC(=O)COC)C1 ZINC000408352995 252234823 /nfs/dbraw/zinc/23/48/23/252234823.db2.gz XBYDCWMQCDTBLV-UHFFFAOYSA-N 0 0 265.335 -1.370 10 0 CAAERN CN(C[C@H](O)CO)C(=O)[C@@H]1OC[C@H]2COCC[C@@H]21 ZINC000408354564 252235081 /nfs/dbraw/zinc/23/50/81/252235081.db2.gz LPAGRCQKPSLFLX-VPOLOUISSA-N 0 0 259.302 -1.151 10 0 CAAERN CC(C)(C(N)=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000408320114 252235151 /nfs/dbraw/zinc/23/51/51/252235151.db2.gz LQWAPUXVJQELPC-VIFPVBQESA-N 0 0 282.344 -1.469 10 0 CAAERN CNC(=O)[C@H](CO)NS(=O)(=O)N1C[C@H](C)OC[C@H]1C ZINC000408336406 252235175 /nfs/dbraw/zinc/23/51/75/252235175.db2.gz NVAYXJGDHJXKLL-VGMNWLOBSA-N 0 0 295.361 -1.963 10 0 CAAERN C[C@H](NC(=O)N1C[C@@H](C)O[C@H](C(N)=O)C1)C(=O)N(C)C ZINC000408339690 252235320 /nfs/dbraw/zinc/23/53/20/252235320.db2.gz RCLFABMYORPZRC-VGMNWLOBSA-N 0 0 286.332 -1.253 10 0 CAAERN CC(C)(C(N)=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000408320113 252235337 /nfs/dbraw/zinc/23/53/37/252235337.db2.gz LQWAPUXVJQELPC-SECBINFHSA-N 0 0 282.344 -1.469 10 0 CAAERN COC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2CO)O1 ZINC000408354383 252235367 /nfs/dbraw/zinc/23/53/67/252235367.db2.gz KKUGUIOHYUUCFL-XFWSIPNHSA-N 0 0 273.285 -1.339 10 0 CAAERN CC(=O)N[C@H]1CCCN(C(=O)CN2CCO[C@H](CO)C2)C1 ZINC000408323450 252235420 /nfs/dbraw/zinc/23/54/20/252235420.db2.gz YSDGVTQTANISBT-STQMWFEESA-N 0 0 299.371 -1.193 10 0 CAAERN COC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@H](O)C[C@@H]2CO)O1 ZINC000408354380 252235423 /nfs/dbraw/zinc/23/54/23/252235423.db2.gz KKUGUIOHYUUCFL-DOLQZWNJSA-N 0 0 273.285 -1.339 10 0 CAAERN CC1(C)C(=O)NC(=O)N1CC(=O)N1CCO[C@@H](CO)C1 ZINC000408373735 252235620 /nfs/dbraw/zinc/23/56/20/252235620.db2.gz MFBRKDYWHRKMRR-MRVPVSSYSA-N 0 0 285.300 -1.464 10 0 CAAERN C[C@](O)(CO)CNC(=O)[C@@H]1OC[C@@H]2COCC[C@@H]12 ZINC000408359824 252235825 /nfs/dbraw/zinc/23/58/25/252235825.db2.gz PKCFOOCPIYLTHD-BTQIBKBOSA-N 0 0 259.302 -1.103 10 0 CAAERN CO[C@@H]1CN(C(=O)CS(=O)(=O)N(C)C)C[C@H]1OC ZINC000408356366 252236052 /nfs/dbraw/zinc/23/60/52/252236052.db2.gz FDHNFDQQBNKOPH-RKDXNWHRSA-N 0 0 280.346 -1.250 10 0 CAAERN CO[C@@H]1CN(C(=O)CN2CCN(C)C(=O)C2)C[C@H]1OC ZINC000408357194 252236109 /nfs/dbraw/zinc/23/61/09/252236109.db2.gz JDGSUWLVLHHIPK-GHMZBOCLSA-N 0 0 285.344 -1.367 10 0 CAAERN CC1(C)C(=O)NC(=O)N1CC(=O)N1CCO[C@H](CO)C1 ZINC000408373737 252236531 /nfs/dbraw/zinc/23/65/31/252236531.db2.gz MFBRKDYWHRKMRR-QMMMGPOBSA-N 0 0 285.300 -1.464 10 0 CAAERN COCC(=O)NC1CN(C(=O)[C@]2(O)CCSC2)C1 ZINC000408360603 252237076 /nfs/dbraw/zinc/23/70/76/252237076.db2.gz WFFFTZYIXCLVFX-NSHDSACASA-N 0 0 274.342 -1.172 10 0 CAAERN COCC(=O)NC1CN(C(=O)C2(O)CCOCC2)C1 ZINC000408357966 252237182 /nfs/dbraw/zinc/23/71/82/252237182.db2.gz DBISQZQQZFYTKG-UHFFFAOYSA-N 0 0 272.301 -1.499 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)NC[C@H]1CN2CCN1CC2 ZINC000246078617 533072833 /nfs/dbraw/zinc/07/28/33/533072833.db2.gz FQBMUKZUKXQOPO-HBNTYKKESA-N 0 0 267.329 -1.089 10 0 CAAERN COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CCOC1 ZINC000408229029 291919893 /nfs/dbraw/zinc/91/98/93/291919893.db2.gz LVXKHVPWAIWZRH-RKDXNWHRSA-N 0 0 291.325 -1.179 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246930591 533324737 /nfs/dbraw/zinc/32/47/37/533324737.db2.gz ZHOBURZKRCDVBX-KXUCPTDWSA-N 0 0 272.349 -1.043 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)NC[C@H]1CN2CCN1CC2 ZINC000178652463 533325636 /nfs/dbraw/zinc/32/56/36/533325636.db2.gz YTFAZHNUTFTCFS-BDAKNGLRSA-N 0 0 255.322 -1.841 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2CCCS2(=O)=O)C1 ZINC000345467857 533525839 /nfs/dbraw/zinc/52/58/39/533525839.db2.gz HOEJIMAXYLFWAW-VHSXEESVSA-N 0 0 292.357 -1.370 10 0 CAAERN COC(=O)CN(C)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000048584405 533478178 /nfs/dbraw/zinc/47/81/78/533478178.db2.gz NJQMXBXEXGBOGS-VIFPVBQESA-N 0 0 271.317 -1.185 10 0 CAAERN C[C@@H](NS(C)(=O)=O)C(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178970503 533490323 /nfs/dbraw/zinc/49/03/23/533490323.db2.gz SUIXRDQXDIEVCC-NXEZZACHSA-N 0 0 290.389 -1.960 10 0 CAAERN CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1COC[C@H](C)O ZINC000247899647 131107656 /nfs/dbraw/zinc/10/76/56/131107656.db2.gz VRFWOFKNCNULKN-HQPKYVJOSA-N 0 0 250.291 -1.092 10 0 CAAERN O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000575125220 335069762 /nfs/dbraw/zinc/06/97/62/335069762.db2.gz VSGKVJPCJOJUBP-XPORZQOISA-N 0 0 283.280 -1.784 10 0 CAAERN CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000168392807 545624435 /nfs/dbraw/zinc/62/44/35/545624435.db2.gz FTYOLWJBMHEQHJ-VHSXEESVSA-N 0 0 292.357 -1.370 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2C[C@@H](OC)C[C@H]2C(N)=O)N(C)C1 ZINC000408037827 286084725 /nfs/dbraw/zinc/08/47/25/286084725.db2.gz IBABOFPTOXBVPP-NAKRPEOUSA-N 0 0 285.344 -1.193 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H](C)NS(C)(=O)=O)C1 ZINC000345495160 409357703 /nfs/dbraw/zinc/35/77/03/409357703.db2.gz ZFTWCPRYOUDSBS-XHNCKOQMSA-N 0 0 280.346 -1.468 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000408017131 409358572 /nfs/dbraw/zinc/35/85/72/409358572.db2.gz PKTSNCFMLHRJTC-JTQLQIEISA-N 0 0 270.333 -1.152 10 0 CAAERN CCS(=O)(=O)NCC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000408008634 409358642 /nfs/dbraw/zinc/35/86/42/409358642.db2.gz FSEDHUKHWOAEMC-ZJUUUORDSA-N 0 0 291.373 -1.533 10 0 CAAERN Cc1onc(N)c1S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000408207130 409400362 /nfs/dbraw/zinc/40/03/62/409400362.db2.gz QUFRTCAOCGQPPL-SSDOTTSWSA-N 0 0 277.302 -1.053 10 0 CAAERN C[C@H]1OCCN(C(=O)CN(C)S(C)(=O)=O)[C@@H]1C(N)=O ZINC000408064722 409375716 /nfs/dbraw/zinc/37/57/16/409375716.db2.gz XBUDLFCXNOYRJV-APPZFPTMSA-N 0 0 293.345 -2.021 10 0 CAAERN CCN(CC)S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408078761 409377553 /nfs/dbraw/zinc/37/75/53/409377553.db2.gz JPLXVXXJRHMDMB-MRVPVSSYSA-N 0 0 265.335 -1.241 10 0 CAAERN CN(C)C(=O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110357974 409380515 /nfs/dbraw/zinc/38/05/15/409380515.db2.gz CZLTWMYWLXWJTL-SNVBAGLBSA-N 0 0 282.344 -1.645 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110359997 409381090 /nfs/dbraw/zinc/38/10/90/409381090.db2.gz PEEQDXQUQQAOAN-RKDXNWHRSA-N 0 0 289.357 -1.337 10 0 CAAERN CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110360003 409381844 /nfs/dbraw/zinc/38/18/44/409381844.db2.gz PEEQDXQUQQAOAN-BDAKNGLRSA-N 0 0 289.357 -1.337 10 0 CAAERN C[C@@H]1C(=O)NCCN1C(=O)NC[C@H]1CN(C)CCO1 ZINC000106561481 409386946 /nfs/dbraw/zinc/38/69/46/409386946.db2.gz WWNBNXVABPZPEZ-ZJUUUORDSA-N 0 0 270.333 -1.153 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@H]1CC(F)(F)CN1 ZINC000662639823 409332057 /nfs/dbraw/zinc/33/20/57/409332057.db2.gz LMCPMHPGCBKXJK-GJMOJQLCSA-N 0 0 298.311 -1.088 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000662639821 409332064 /nfs/dbraw/zinc/33/20/64/409332064.db2.gz LMCPMHPGCBKXJK-BIIVOSGPSA-N 0 0 298.311 -1.088 10 0 CAAERN C[C@H]1CN(CCN2CCCS2(=O)=O)C[C@@H](C(N)=O)O1 ZINC000625740946 409340345 /nfs/dbraw/zinc/34/03/45/409340345.db2.gz LPHAGRGOJRLUMV-UWVGGRQHSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@H]1CN(CCNS(C)(=O)=O)C[C@@H](C(N)=O)O1 ZINC000625738524 409340455 /nfs/dbraw/zinc/34/04/55/409340455.db2.gz QMVOIURNFPGBIG-YUMQZZPRSA-N 0 0 265.335 -1.890 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C[C@H]1F ZINC000256669337 409341468 /nfs/dbraw/zinc/34/14/68/409341468.db2.gz GSMVBLWSOUYVDG-QOHYDMMQSA-N 0 0 264.209 -2.685 10 0 CAAERN C[C@H](CNC(=O)[C@@H]1COCCN1)N1CCOCC1 ZINC000237441183 409344650 /nfs/dbraw/zinc/34/46/50/409344650.db2.gz NVNWSNODFZLIIH-MNOVXSKESA-N 0 0 257.334 -1.188 10 0 CAAERN C[C@@H](CNC(=O)[C@H]1COCCN1)N1CCOCC1 ZINC000237600095 409345601 /nfs/dbraw/zinc/34/56/01/409345601.db2.gz NVNWSNODFZLIIH-WDEREUQCSA-N 0 0 257.334 -1.188 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN(C)S(C)(=O)=O)C1 ZINC000345462930 409356462 /nfs/dbraw/zinc/35/64/62/409356462.db2.gz CHNGNSQAIWBQDZ-DTWKUNHWSA-N 0 0 280.346 -1.514 10 0 CAAERN CN(CCCNC(=O)[C@@H]1COCCN1)S(C)(=O)=O ZINC000647982857 409424371 /nfs/dbraw/zinc/42/43/71/409424371.db2.gz YVHXXHPYJMKDLC-VIFPVBQESA-N 0 0 279.362 -1.628 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CN(C)CCO2)C1 ZINC000345485824 409425635 /nfs/dbraw/zinc/42/56/35/409425635.db2.gz QBGXCGIELFQJFR-MXWKQRLJSA-N 0 0 258.318 -1.075 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN(C)S(C)(=O)=O)C1 ZINC000345462931 409426757 /nfs/dbraw/zinc/42/67/57/409426757.db2.gz CHNGNSQAIWBQDZ-IUCAKERBSA-N 0 0 280.346 -1.514 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CN(C)CCO2)C1 ZINC000345485821 409427088 /nfs/dbraw/zinc/42/70/88/409427088.db2.gz QBGXCGIELFQJFR-GMTAPVOTSA-N 0 0 258.318 -1.075 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN2CCCS2(=O)=O)C1 ZINC000345467856 409427653 /nfs/dbraw/zinc/42/76/53/409427653.db2.gz HOEJIMAXYLFWAW-UWVGGRQHSA-N 0 0 292.357 -1.370 10 0 CAAERN CN1CCO[C@@H]2CN(C(=O)C(=O)NC3CC3)C[C@H]21 ZINC000349266891 409443262 /nfs/dbraw/zinc/44/32/62/409443262.db2.gz MCEYTXHVQJJORA-NXEZZACHSA-N 0 0 253.302 -1.194 10 0 CAAERN O=C(CN1CCOCC1=O)N1CCO[C@H](CO)C1 ZINC000329848881 409453368 /nfs/dbraw/zinc/45/33/68/409453368.db2.gz NLQLNNVLXRFJIM-VIFPVBQESA-N 0 0 258.274 -1.935 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCC(=O)N(C)C2)C[C@@H](C(N)=O)O1 ZINC000408275555 296849915 /nfs/dbraw/zinc/84/99/15/296849915.db2.gz BAWPOTCHOOBMCS-UTLUCORTSA-N 0 0 298.343 -1.109 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCCCNC2=O)C[C@H](C(N)=O)O1 ZINC000408156997 296851282 /nfs/dbraw/zinc/85/12/82/296851282.db2.gz FXMVWMZSJCBCOO-KXUCPTDWSA-N 0 0 298.343 -1.061 10 0 CAAERN O=C(CN1CCNCC1=O)N1CCn2ccnc2C1 ZINC000646043865 409483546 /nfs/dbraw/zinc/48/35/46/409483546.db2.gz MDUPKHCSDUOTOY-UHFFFAOYSA-N 0 0 263.301 -1.343 10 0 CAAERN NS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000646254510 409488299 /nfs/dbraw/zinc/48/82/99/409488299.db2.gz WIGVQCYATJLANP-RNFRBKRXSA-N 0 0 283.300 -1.127 10 0 CAAERN NS(=O)(=O)CCCNC(=O)[C@H]1CC(F)(F)CN1 ZINC000646426373 409489872 /nfs/dbraw/zinc/48/98/72/409489872.db2.gz DRUZXXIUDZBYST-ZCFIWIBFSA-N 0 0 271.289 -1.222 10 0 CAAERN C[C@@H](O)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039820389 409512364 /nfs/dbraw/zinc/51/23/64/409512364.db2.gz FKESCSGWBPUTPN-FOHZUACHSA-N 0 0 290.276 -3.745 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O ZINC000044960089 409512570 /nfs/dbraw/zinc/51/25/70/409512570.db2.gz KHSNVBRWHNOPEI-JDDHQFAOSA-N 0 0 261.274 -1.279 10 0 CAAERN O=C(Nc1ncc[nH]1)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000095845500 409512573 /nfs/dbraw/zinc/51/25/73/409512573.db2.gz ZDXASBROHVMKGK-DBRKOABJSA-N 0 0 259.218 -2.181 10 0 CAAERN NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCNC2=O)cc1 ZINC000657029850 409536472 /nfs/dbraw/zinc/53/64/72/409536472.db2.gz JDHIDQBZRZRWDM-SECBINFHSA-N 0 0 283.309 -1.048 10 0 CAAERN CO[C@@H]1CN(S(=O)(=O)C2COC2)C[C@H]1c1cn[nH]n1 ZINC000657145349 409540929 /nfs/dbraw/zinc/54/09/29/409540929.db2.gz IYHPKMVLKCEEIV-WCBMZHEXSA-N 0 0 288.329 -1.053 10 0 CAAERN NS(=O)(=O)N1CCOC[C@@H](Nc2cc[nH]n2)C1 ZINC000616661879 409666481 /nfs/dbraw/zinc/66/64/81/409666481.db2.gz BDTQKFHWTBKUSD-ZETCQYMHSA-N 0 0 261.307 -1.274 10 0 CAAERN CNc1ccc(C(=O)N2CCC[C@@](O)(C(N)=O)C2)cn1 ZINC000336833254 409667682 /nfs/dbraw/zinc/66/76/82/409667682.db2.gz GLHOVRGGHLWUAO-ZDUSSCGKSA-N 0 0 278.312 -0.424 10 0 CAAERN Cc1cc(NC(=O)CN2CCC[C@@](O)(C(N)=O)C2)no1 ZINC000336836328 409685198 /nfs/dbraw/zinc/68/51/98/409685198.db2.gz KMKYOPHYLYDNHZ-LBPRGKRZSA-N 0 0 282.300 -0.766 10 0 CAAERN Cc1cc(NC(=O)CN2CCC[C@](O)(C(N)=O)C2)no1 ZINC000336836325 409687222 /nfs/dbraw/zinc/68/72/22/409687222.db2.gz KMKYOPHYLYDNHZ-GFCCVEGCSA-N 0 0 282.300 -0.766 10 0 CAAERN CN(C[C@H]1CN(C)CCO1)C(=O)Cn1cnc(N)n1 ZINC000633917977 409737515 /nfs/dbraw/zinc/73/75/15/409737515.db2.gz JXSIJTKFWYZLTF-SECBINFHSA-N 0 0 268.321 -1.351 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(Cc2nc(N)nc(N(C)C)n2)C1 ZINC000344713634 409738932 /nfs/dbraw/zinc/73/89/32/409738932.db2.gz MOVZBCXLRKLEOA-DTWKUNHWSA-N 0 0 282.348 -0.899 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(Cc2nc(N)nc(N(C)C)n2)C1 ZINC000344713636 409741444 /nfs/dbraw/zinc/74/14/44/409741444.db2.gz MOVZBCXLRKLEOA-RKDXNWHRSA-N 0 0 282.348 -0.899 10 0 CAAERN Nc1cc([C@H]2CNCCN2S(N)(=O)=O)ccn1 ZINC000616635106 409748818 /nfs/dbraw/zinc/74/88/18/409748818.db2.gz AIDQIOYMSCVPQA-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN Nc1cc([C@@H]2CCOCCN2S(N)(=O)=O)[nH]n1 ZINC000616661158 409749275 /nfs/dbraw/zinc/74/92/75/409749275.db2.gz ZSEIQBLZOQODIH-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H]3COC[C@@]32O)c(=O)[nH]1 ZINC000575417795 409750795 /nfs/dbraw/zinc/75/07/95/409750795.db2.gz UFPRRUBSRXSXDT-GRHNULHQSA-N 0 0 293.283 -1.203 10 0 CAAERN Nc1n[nH]cc1[C@H]1COCCCN1S(N)(=O)=O ZINC000616647982 409751019 /nfs/dbraw/zinc/75/10/19/409751019.db2.gz QJXCIZCWLFRBNW-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1n[nH]cc1[C@H]1CCOCCN1S(N)(=O)=O ZINC000616661544 409751414 /nfs/dbraw/zinc/75/14/14/409751414.db2.gz UMMOTFCXNTWQGV-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1n[nH]cc1[C@H]1COCCN(S(N)(=O)=O)C1 ZINC000616662722 409751684 /nfs/dbraw/zinc/75/16/84/409751684.db2.gz DIWYFDVDGQWNRC-ZCFIWIBFSA-N 0 0 261.307 -1.389 10 0 CAAERN Nc1n[nH]cc1[C@@H]1CCOCCN1S(N)(=O)=O ZINC000616660581 409751761 /nfs/dbraw/zinc/75/17/61/409751761.db2.gz UMMOTFCXNTWQGV-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000004096032 169930686 /nfs/dbraw/zinc/93/06/86/169930686.db2.gz LKZGXPMJCWRGTC-RMPHRYRLSA-N 0 0 255.270 -1.102 10 0 in-vitro CAAERN O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000004886993 170036302 /nfs/dbraw/zinc/03/63/02/170036302.db2.gz VSGKVJPCJOJUBP-JPYZYGQNSA-N 0 0 283.280 -1.784 10 0 CAAERN COC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)OC)NC1=O ZINC000004899655 170037997 /nfs/dbraw/zinc/03/79/97/170037997.db2.gz DZHMNVMJPZELJH-WDSKDSINSA-N 0 0 258.230 -1.904 10 0 CAAERN Nc1cc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000005117008 170067567 /nfs/dbraw/zinc/06/75/67/170067567.db2.gz JJXPEDPBLSOWRJ-MGUDNFKCSA-N 0 0 282.256 -2.082 10 0 CAAERN C=Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005137926 170070137 /nfs/dbraw/zinc/07/01/37/170070137.db2.gz XWDWYGMKPANXOO-JJNLEZRASA-N 0 0 293.283 -1.337 10 0 CAAERN NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005163032 170072730 /nfs/dbraw/zinc/07/27/30/170072730.db2.gz BLMHAOGGJQDPLX-LKCKTBJASA-N 0 0 280.244 -2.487 10 0 in-vitro CAAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N[C@H]1C=CS(=O)(=O)C1 ZINC000005224742 170077535 /nfs/dbraw/zinc/07/75/35/170077535.db2.gz PVQYKTKTVGHCKB-OCAPTIKFSA-N 0 0 292.338 -1.093 10 0 CAAERN C[C@@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000005528803 170109114 /nfs/dbraw/zinc/10/91/14/170109114.db2.gz UEKCFAIUNCFLEA-QULHBXTKSA-N 0 0 251.235 -3.149 10 0 in-vitro CAAERN Nc1n[nH]c(NC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000005612904 170119888 /nfs/dbraw/zinc/11/98/88/170119888.db2.gz ADYZDVHSWMAXGL-SCSAIBSYSA-N 0 0 260.279 -1.305 10 0 CAAERN CC[C@H](C[C@H]1NCC(=O)NC1=O)N1CC(=O)NC(=O)C1 ZINC000005925767 170156524 /nfs/dbraw/zinc/15/65/24/170156524.db2.gz SVZSDPBDFJYHRY-HTQZYQBOSA-N 0 0 282.300 -2.272 10 0 CAAERN Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000005931502 170157347 /nfs/dbraw/zinc/15/73/47/170157347.db2.gz IQZWKGWOBPJWMX-IOSLPCCCSA-N 0 0 281.272 -1.672 10 0 in-vitro CAAERN O=c1nc2c(cn1[C@@H]1C[C@H](O)[C@@H](CO)O1)CCON2 ZINC000006091510 170175142 /nfs/dbraw/zinc/17/51/42/170175142.db2.gz YTWREPAHBKYMNI-YIZRAAEISA-N 0 0 269.257 -1.216 10 0 CAAERN Nc1nc2c(cnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000006091443 170175146 /nfs/dbraw/zinc/17/51/46/170175146.db2.gz MJJUWOIBPREHRU-MWKIOEHESA-N 0 0 283.244 -2.687 10 0 CAAERN Nc1ncnc2c1ncn2CC(=O)N(CC[NH3+])CC(=O)[O-] ZINC000006393802 170197626 /nfs/dbraw/zinc/19/76/26/170197626.db2.gz DUMWERDMQQCWPO-UHFFFAOYSA-N 0 0 293.287 -1.720 10 0 in-vitro CAAERN O=S1(=O)C=C[C@@H](NC(=S)N(CCO)CCO)C1 ZINC000006613629 170219602 /nfs/dbraw/zinc/21/96/02/170219602.db2.gz SDOKYGFVKOQPCH-MRVPVSSYSA-N 0 0 280.371 -1.542 10 0 CAAERN Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1 ZINC000006622451 170220025 /nfs/dbraw/zinc/22/00/25/170220025.db2.gz WYROLENTHWJFLR-ACLDMZEESA-N 0 0 277.284 -1.417 10 0 in-vitro CAAERN COC(=O)[C@@H](CO)NC(=O)Cc1c(C)nc(=O)[nH]c1C ZINC000008283983 170328750 /nfs/dbraw/zinc/32/87/50/170328750.db2.gz FFXVEAOLSUIMDF-SECBINFHSA-N 0 0 283.284 -1.421 10 0 CAAERN Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008613126 170342849 /nfs/dbraw/zinc/34/28/49/170342849.db2.gz NYHBQMYGNKIUIF-KHLHZJAASA-N 0 0 283.244 -2.687 10 0 CAAERN NC(=O)c1csc([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000011726187 170433862 /nfs/dbraw/zinc/43/38/62/170433862.db2.gz FVRDYQYEVDDKCR-JWXFUTCRSA-N 0 0 260.271 -1.604 10 0 CAAERN [NH3+][C@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] ZINC000012504088 170491202 /nfs/dbraw/zinc/49/12/02/170491202.db2.gz AEKIJKSVXKWGRJ-SCSAIBSYSA-N 0 0 278.062 -1.289 10 0 CAAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cncnc21 ZINC000013560601 170562862 /nfs/dbraw/zinc/56/28/62/170562862.db2.gz HAUCHRMUNOHPHD-YJFSRANCSA-N 0 0 266.257 -1.172 10 0 CAAERN Cn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O ZINC000015767210 170676046 /nfs/dbraw/zinc/67/60/46/170676046.db2.gz PVBUEFHZYWJBIN-UHFFFAOYSA-N 0 0 263.260 -2.503 10 0 CAAERN Nc1ccc(C(=O)NCC(=O)N2CCNC(=O)C2)cc1 ZINC000019435939 170799903 /nfs/dbraw/zinc/79/99/03/170799903.db2.gz RXSGVOPUKXGSLS-UHFFFAOYSA-N 0 0 276.296 -1.043 10 0 CAAERN CS(=O)(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(N)=O ZINC000020294848 171135335 /nfs/dbraw/zinc/13/53/35/171135335.db2.gz AWZJISZHDSZBNZ-YUMQZZPRSA-N 0 0 277.346 -1.775 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N[C@@H]1CCS(=O)(=O)C1 ZINC000020303047 171140184 /nfs/dbraw/zinc/14/01/84/171140184.db2.gz QOTVARRHUFMPOY-NKWVEPMBSA-N 0 0 263.319 -1.393 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N[C@H]1CCS(=O)(=O)C1 ZINC000020303050 171140230 /nfs/dbraw/zinc/14/02/30/171140230.db2.gz QOTVARRHUFMPOY-BQBZGAKWSA-N 0 0 263.319 -1.393 10 0 CAAERN CNC(=O)NC(=O)[C@@H](C)N[C@@H]1CCS(=O)(=O)C1 ZINC000020303045 171140504 /nfs/dbraw/zinc/14/05/04/171140504.db2.gz QOTVARRHUFMPOY-RNFRBKRXSA-N 0 0 263.319 -1.393 10 0 CAAERN O=c1ccn([C@@H]2O[C@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000021304189 171302106 /nfs/dbraw/zinc/30/21/06/171302106.db2.gz CTODIORMSGGKCS-JFVLHOSNSA-N 0 0 290.247 -2.124 10 0 CAAERN CO[C@@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000022049187 171350555 /nfs/dbraw/zinc/35/05/55/171350555.db2.gz XXOSQKWOPXPGQY-RPJMYOHSSA-N 0 0 277.317 -1.255 10 0 CAAERN Cc1nc2c(N)ncnc2n([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O ZINC000022048571 171350652 /nfs/dbraw/zinc/35/06/52/171350652.db2.gz MHIOPDSMXLCBHH-BWZBUEFSSA-N 0 0 293.283 -1.282 10 0 in-vitro CAAERN CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000022049196 171350748 /nfs/dbraw/zinc/35/07/48/171350748.db2.gz XXOSQKWOPXPGQY-RPQMDJCFSA-N 0 0 277.317 -1.255 10 0 CAAERN O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000022050865 171350838 /nfs/dbraw/zinc/35/08/38/171350838.db2.gz MYEUFSLWFIOAGY-WTPMCQDGSA-N 0 0 284.264 -1.470 10 0 in-vitro CAAERN NN=c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 ZINC000022060240 171351767 /nfs/dbraw/zinc/35/17/67/171351767.db2.gz BAYFDGKAUSOEIS-GFRUICAKSA-N 0 0 297.275 -2.694 10 0 in-vitro CAAERN CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(N)=O ZINC000026186121 171475449 /nfs/dbraw/zinc/47/54/49/171475449.db2.gz WIDQRRFLNXDVGE-IUCAKERBSA-N 0 0 298.343 -1.603 10 0 CAAERN Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCNC(=O)C1 ZINC000028630133 171567169 /nfs/dbraw/zinc/56/71/69/171567169.db2.gz DGNGTPUEIIBGOH-UHFFFAOYSA-N 0 0 286.313 -1.756 10 0 CAAERN CNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000028949394 171581350 /nfs/dbraw/zinc/58/13/50/171581350.db2.gz WWPJVPICPASDCK-MWKIOEHESA-N 0 0 258.234 -2.751 10 0 CAAERN C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]([NH3+])C(=O)[O-] ZINC000031424943 171637683 /nfs/dbraw/zinc/63/76/83/171637683.db2.gz DHIKRLNYEAMDOC-RBCVCIGJSA-N 0 0 281.261 -3.397 10 0 in-vitro CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O ZINC000031545225 171640195 /nfs/dbraw/zinc/64/01/95/171640195.db2.gz MPPUDRFYDKDPBN-UAKXSSHOSA-N 0 0 259.218 -2.857 10 0 CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(C(N)=O)c3N)[C@@H]2O1 ZINC000034244938 171835458 /nfs/dbraw/zinc/83/54/58/171835458.db2.gz KHLVPAVMHRSGMK-KCGFPETGSA-N 0 0 298.299 -1.026 10 0 CAAERN NC(=S)NN[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000034254321 171835660 /nfs/dbraw/zinc/83/56/60/171835660.db2.gz YMJWCYLPMHAALV-GKFJPSPNSA-N 0 0 253.280 -3.876 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000035162445 172022670 /nfs/dbraw/zinc/02/26/70/172022670.db2.gz DVKFLIKEZRQUGR-RXMQYKEDSA-N 0 0 257.202 -2.261 10 0 CAAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000035162514 172022931 /nfs/dbraw/zinc/02/29/31/172022931.db2.gz CTWDZMPEEDFSDR-BIIVOSGPSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@@H](CCSC)NC(N)=O ZINC000035162518 172023005 /nfs/dbraw/zinc/02/30/05/172023005.db2.gz VTNOBRFSIHUHMP-RQJHMYQMSA-N 0 0 293.345 -1.574 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@H]1CCCN(C(C)=O)C1 ZINC000035162767 172023511 /nfs/dbraw/zinc/02/35/11/172023511.db2.gz GGCDOLXJCGMBOC-VHSXEESVSA-N 0 0 272.301 -1.105 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1cnc2n(c1=O)CCS2 ZINC000035165479 172026798 /nfs/dbraw/zinc/02/67/98/172026798.db2.gz CJTIQQYQZVEXKN-ZETCQYMHSA-N 0 0 299.308 -1.387 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)Cn1c(C)csc1=O ZINC000035165434 172027137 /nfs/dbraw/zinc/02/71/37/172027137.db2.gz DVFNULLOOJYGQN-ZETCQYMHSA-N 0 0 274.298 -1.132 10 0 CAAERN COC(=O)[C@@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(C)C ZINC000035175605 172028559 /nfs/dbraw/zinc/02/85/59/172028559.db2.gz PTWJVBMTEQFMOX-JTQLQIEISA-N 0 0 283.284 -1.081 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O ZINC000035176847 172029871 /nfs/dbraw/zinc/02/98/71/172029871.db2.gz WFXKRJLLZNKWBO-MRVPVSSYSA-N 0 0 299.283 -2.046 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O ZINC000035176846 172030247 /nfs/dbraw/zinc/03/02/47/172030247.db2.gz WFXKRJLLZNKWBO-QMMMGPOBSA-N 0 0 299.283 -2.046 10 0 CAAERN COC(=O)[C@H]1CCCN1C(=O)C=C1CC(=O)NC(=O)N1 ZINC000035178900 172031719 /nfs/dbraw/zinc/03/17/19/172031719.db2.gz SUTYUQCHKMMJGK-MRVPVSSYSA-N 0 0 281.268 -1.230 10 0 CAAERN COC(=O)[C@H]1CCCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035179024 172032139 /nfs/dbraw/zinc/03/21/39/172032139.db2.gz WGPOVXPMKNLEMZ-SSDOTTSWSA-N 0 0 267.241 -1.159 10 0 CAAERN CCCNC(=O)CNc1nn(C)c(=O)n(C)c1=O ZINC000035179383 172032870 /nfs/dbraw/zinc/03/28/70/172032870.db2.gz GOAIRCDZYISYIP-UHFFFAOYSA-N 0 0 255.278 -1.583 10 0 CAAERN CC(=O)NCCNC(=O)CSC[C@@H]([NH3+])C(=O)[O-] ZINC000035185253 172038678 /nfs/dbraw/zinc/03/86/78/172038678.db2.gz OPWHKEJGIWGVAN-SSDOTTSWSA-N 0 0 263.319 -1.616 10 0 CAAERN CC(C)[C@@H](NC(N)=O)C(=O)N1CCN(CCO)CC1 ZINC000035187851 172042809 /nfs/dbraw/zinc/04/28/09/172042809.db2.gz UROPCNLFAOMAQR-SNVBAGLBSA-N 0 0 272.349 -1.184 10 0 CAAERN C[C@H](NC(=O)CNC(=O)c1ccc(N)cc1)C(N)=O ZINC000035206830 172050951 /nfs/dbraw/zinc/05/09/51/172050951.db2.gz PIRBBAASWMFEDT-ZETCQYMHSA-N 0 0 264.285 -1.011 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1nc2nccc(C)n2n1 ZINC000035219554 172060671 /nfs/dbraw/zinc/06/06/71/172060671.db2.gz QHTYZNALHSSZPX-ZETCQYMHSA-N 0 0 279.256 -1.304 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCCC[C@@H]2CO)c1=O ZINC000035238702 172076585 /nfs/dbraw/zinc/07/65/85/172076585.db2.gz QWLPSWSYZNVNNY-SNVBAGLBSA-N 0 0 281.312 -1.080 10 0 CAAERN Cn1nc(NCCNS(C)(=O)=O)c(=O)n(C)c1=O ZINC000035250846 172081261 /nfs/dbraw/zinc/08/12/61/172081261.db2.gz HGRKPZBTTUUVDT-UHFFFAOYSA-N 0 0 277.306 -2.560 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)CSC[C@H]([NH3+])C(=O)[O-])C1 ZINC000035296439 172108710 /nfs/dbraw/zinc/10/87/10/172108710.db2.gz JOFNTZLSBHEEHE-SFYZADRCSA-N 0 0 289.357 -1.145 10 0 CAAERN Nc1cnn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000035320965 172123861 /nfs/dbraw/zinc/12/38/61/172123861.db2.gz BXODQEMWEDVLID-QMMMGPOBSA-N 0 0 258.303 -1.231 10 0 CAAERN CN(C(=O)C[NH2+]CCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035386376 172168896 /nfs/dbraw/zinc/16/88/96/172168896.db2.gz JEFUKIFLPSWDLS-QMMMGPOBSA-N 0 0 278.330 -1.304 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)C[NH2+]CCC(=O)[O-])C1 ZINC000035386684 172168922 /nfs/dbraw/zinc/16/89/22/172168922.db2.gz NRBPABKXPHBMFB-QMMMGPOBSA-N 0 0 257.290 -1.225 10 0 CAAERN C[C@@H]([NH2+]CCS(=O)(=O)CCC(N)=O)C(=O)[O-] ZINC000035387313 172169420 /nfs/dbraw/zinc/16/94/20/172169420.db2.gz NPEBMYWBJWHBRX-ZCFIWIBFSA-N 0 0 252.292 -1.661 10 0 CAAERN C[C@H]([NH2+]CC(=O)N1CCC[C@H](C(N)=O)C1)C(=O)[O-] ZINC000035388613 172171468 /nfs/dbraw/zinc/17/14/68/172171468.db2.gz DUZJEMRZOIZKIV-YUMQZZPRSA-N 0 0 257.290 -1.227 10 0 CAAERN O=C([O-])CCC[NH2+]CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000035422566 172191306 /nfs/dbraw/zinc/19/13/06/172191306.db2.gz VWCDLMQAMFLTTL-QMMMGPOBSA-N 0 0 278.330 -1.256 10 0 CAAERN NC(=O)CCS(=O)(=O)CC[NH2+]CCCC(=O)[O-] ZINC000035423116 172191922 /nfs/dbraw/zinc/19/19/22/172191922.db2.gz LNKZXDMKACCCSF-UHFFFAOYSA-N 0 0 266.319 -1.269 10 0 CAAERN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NN)C1 ZINC000035431123 172200022 /nfs/dbraw/zinc/20/00/22/172200022.db2.gz GSUXHDXSVXNSGT-SSDOTTSWSA-N 0 0 251.308 -1.030 10 0 CAAERN C[C@@H](CO)NC(=O)CCS(=O)(=O)N1CCOCC1 ZINC000035609110 172294269 /nfs/dbraw/zinc/29/42/69/172294269.db2.gz OUMZYNUTVCZOCO-VIFPVBQESA-N 0 0 280.346 -1.465 10 0 CAAERN CC[C@@H](CO)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035610164 172295654 /nfs/dbraw/zinc/29/56/54/172295654.db2.gz AYNGTTZYEPTOMW-YFKPBYRVSA-N 0 0 263.275 -1.888 10 0 CAAERN CC[C@@H](CO)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035610134 172295822 /nfs/dbraw/zinc/29/58/22/172295822.db2.gz PPWFJFGBJIJGOA-JGVFFNPUSA-N 0 0 271.360 -1.136 10 0 CAAERN CC(C)(CO)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035610507 172296101 /nfs/dbraw/zinc/29/61/01/172296101.db2.gz WFZRZPWHXYPRHK-SSDOTTSWSA-N 0 0 271.360 -1.136 10 0 CAAERN C[C@H](O)CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035611300 172297749 /nfs/dbraw/zinc/29/77/49/172297749.db2.gz VUZLCSZROQCVHU-BQBZGAKWSA-N 0 0 257.333 -1.526 10 0 CAAERN O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCC[C@H](O)C1 ZINC000035612494 172298960 /nfs/dbraw/zinc/29/89/60/172298960.db2.gz UIRWPAVVWMQOQZ-DTWKUNHWSA-N 0 0 283.371 -1.040 10 0 CAAERN O=c1[nH]cc(S(=O)(=O)N2CCC[C@@H](O)C2)c(=O)[nH]1 ZINC000035623598 172304143 /nfs/dbraw/zinc/30/41/43/172304143.db2.gz XFMGGIVXSVPKEJ-ZCFIWIBFSA-N 0 0 275.286 -1.791 10 0 CAAERN CC(C)NC(=O)CNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000035661122 172338726 /nfs/dbraw/zinc/33/87/26/172338726.db2.gz DXERPVFVNNZSRU-MRVPVSSYSA-N 0 0 279.362 -1.611 10 0 CAAERN O=C([O-])C[NH+]1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000035679995 172350415 /nfs/dbraw/zinc/35/04/15/172350415.db2.gz FWOOTMKZLXMHMI-UHFFFAOYSA-N 0 0 266.257 -1.388 10 0 CAAERN CNC(=O)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680619 172351038 /nfs/dbraw/zinc/35/10/38/172351038.db2.gz FSURYALDYIKKOX-UHFFFAOYSA-N 0 0 258.278 -1.856 10 0 CAAERN COC[C@@H](C)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680644 172352275 /nfs/dbraw/zinc/35/22/75/172352275.db2.gz CEDXMFAAFZLMNZ-SNVBAGLBSA-N 0 0 273.333 -1.160 10 0 CAAERN COC[C@H](C)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680643 172352403 /nfs/dbraw/zinc/35/24/03/172352403.db2.gz CEDXMFAAFZLMNZ-JTQLQIEISA-N 0 0 273.333 -1.160 10 0 CAAERN COC(=O)NC(=O)CN1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687140 172354098 /nfs/dbraw/zinc/35/40/98/172354098.db2.gz TWJCSTDQZFIZMV-UHFFFAOYSA-N 0 0 273.289 -1.039 10 0 CAAERN CNC(=O)NC(=O)CN1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687196 172354833 /nfs/dbraw/zinc/35/48/33/172354833.db2.gz XTPXFKRDNOPUKS-UHFFFAOYSA-N 0 0 272.305 -1.466 10 0 CAAERN C[C@@H](C(=O)NC(N)=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687286 172354849 /nfs/dbraw/zinc/35/48/49/172354849.db2.gz QWKVHOALLRWHMU-QMMMGPOBSA-N 0 0 272.305 -1.338 10 0 CAAERN Nc1cnn(C[C@@H](O)CN2CCS(=O)(=O)CC2)c1 ZINC000036159858 172479910 /nfs/dbraw/zinc/47/99/10/172479910.db2.gz IFWPCCPNWZLQGM-JTQLQIEISA-N 0 0 274.346 -1.443 10 0 CAAERN Nc1ccc(F)c(S(=O)(=O)NCCS(N)(=O)=O)c1 ZINC000036744584 172672334 /nfs/dbraw/zinc/67/23/34/172672334.db2.gz ABJCEJXNNDFIQS-UHFFFAOYSA-N 0 0 297.333 -1.025 10 0 CAAERN CCCNC(=O)CNC(=O)C(=O)NCC(N)=S ZINC000036781249 172698870 /nfs/dbraw/zinc/69/88/70/172698870.db2.gz DMWVQIWTAWTTPX-UHFFFAOYSA-N 0 0 260.319 -1.969 10 0 CAAERN CCNC(=O)CNS(=O)(=O)c1cn(C)nc1N ZINC000037559420 173269349 /nfs/dbraw/zinc/26/93/49/173269349.db2.gz KBVQVPOQQQHGMB-UHFFFAOYSA-N 0 0 261.307 -1.583 10 0 CAAERN CCn1cc(S(=O)(=O)N[C@@H](C)C(N)=O)c(N)n1 ZINC000037559330 173269593 /nfs/dbraw/zinc/26/95/93/173269593.db2.gz LHANFGPIFCMQSF-YFKPBYRVSA-N 0 0 261.307 -1.363 10 0 CAAERN CCn1cc(S(=O)(=O)N[C@H](C)C(N)=O)c(N)n1 ZINC000037559332 173269728 /nfs/dbraw/zinc/26/97/28/173269728.db2.gz LHANFGPIFCMQSF-RXMQYKEDSA-N 0 0 261.307 -1.363 10 0 CAAERN COCCn1c(N)c(NCCC(N)=O)c(=O)[nH]c1=O ZINC000037737698 173657810 /nfs/dbraw/zinc/65/78/10/173657810.db2.gz RWZOIPDXALHWPW-UHFFFAOYSA-N 0 0 271.277 -1.948 10 0 CAAERN CNC(=O)Cn1cc(N[C@@H]2CC(=O)NC2=O)cn1 ZINC000037789551 173721144 /nfs/dbraw/zinc/72/11/44/173721144.db2.gz FOMJIHYVJAOMAQ-SSDOTTSWSA-N 0 0 251.246 -1.544 10 0 CAAERN NC(=O)C[C@H](N)C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000037805267 173745825 /nfs/dbraw/zinc/74/58/25/173745825.db2.gz JGDKHGYDZDISQF-VIFPVBQESA-N 0 0 268.317 -1.730 10 0 CAAERN Cc1noc(CNc2nn(C)c(=O)n(C)c2=O)n1 ZINC000038035121 174033171 /nfs/dbraw/zinc/03/31/71/174033171.db2.gz FYYHGEIJMINIPD-UHFFFAOYSA-N 0 0 252.234 -1.217 10 0 CAAERN CS(=O)(=O)CCCNC(=O)[C@H](N)CC(N)=O ZINC000038048290 174059001 /nfs/dbraw/zinc/05/90/01/174059001.db2.gz VASNTCLNRJRXFS-ZCFIWIBFSA-N 0 0 251.308 -2.260 10 0 CAAERN Cn1nc(NCCCS(C)(=O)=O)c(=O)n(C)c1=O ZINC000038048395 174059327 /nfs/dbraw/zinc/05/93/27/174059327.db2.gz JFGVYXFNUUAKHL-UHFFFAOYSA-N 0 0 276.318 -1.674 10 0 CAAERN Nc1n[nH]cc1S(=O)(=O)NC[C@H]1COCCO1 ZINC000038062540 174073952 /nfs/dbraw/zinc/07/39/52/174073952.db2.gz AJSZXOBRZNXMOV-LURJTMIESA-N 0 0 262.291 -1.314 10 0 CAAERN Cc1ncc(N)cc1C(=O)NCCS(N)(=O)=O ZINC000038095164 174108857 /nfs/dbraw/zinc/10/88/57/174108857.db2.gz ILFGPYLSGAYSNV-UHFFFAOYSA-N 0 0 258.303 -1.009 10 0 CAAERN CC(C)N(CCCO)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000038099958 174114726 /nfs/dbraw/zinc/11/47/26/174114726.db2.gz YBCDSSQOZSRDCR-UHFFFAOYSA-N 0 0 291.329 -1.155 10 0 CAAERN CCCN(CC(=O)N(C)C)C(=O)[C@H](N)CC(N)=O ZINC000038101082 174116236 /nfs/dbraw/zinc/11/62/36/174116236.db2.gz PWKQMZHLHOEUMV-MRVPVSSYSA-N 0 0 258.322 -1.484 10 0 CAAERN CCOC(=O)CN(C(=O)[C@@H](N)CC(N)=O)C(C)C ZINC000038101165 174116272 /nfs/dbraw/zinc/11/62/72/174116272.db2.gz CMHBXVFZMZRSTE-QMMMGPOBSA-N 0 0 259.306 -1.011 10 0 CAAERN CCCN(CC(=O)N(C)C)C(=O)[C@@H](N)CC(N)=O ZINC000038101083 174116329 /nfs/dbraw/zinc/11/63/29/174116329.db2.gz PWKQMZHLHOEUMV-QMMMGPOBSA-N 0 0 258.322 -1.484 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101474 174116867 /nfs/dbraw/zinc/11/68/67/174116867.db2.gz SZEPPUYUNIWNKH-ZCFIWIBFSA-N 0 0 279.322 -3.463 10 0 CAAERN CCC(=O)N1CCCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000038101556 174117117 /nfs/dbraw/zinc/11/71/17/174117117.db2.gz SQHDKWHKAMACPA-SECBINFHSA-N 0 0 270.333 -1.340 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000038102261 174118497 /nfs/dbraw/zinc/11/84/97/174118497.db2.gz OOERHRKGVMLEEO-UHFFFAOYSA-N 0 0 289.317 -2.400 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000038274401 174138127 /nfs/dbraw/zinc/13/81/27/174138127.db2.gz RMXUFBPORJBBEZ-HPFNVAMJSA-N 0 0 288.256 -3.183 10 0 in-vitro CAAERN COCCC(=O)Nc1c(N)n(C)c(=O)n(C)c1=O ZINC000039125338 174163612 /nfs/dbraw/zinc/16/36/12/174163612.db2.gz IMMWBYOBFBPDRN-UHFFFAOYSA-N 0 0 256.262 -1.359 10 0 CAAERN CC(=O)NCC(=O)Nc1c(N)n(C)c(=O)n(C)c1=O ZINC000039125343 174163644 /nfs/dbraw/zinc/16/36/44/174163644.db2.gz GLFCLXYGTJFKIF-UHFFFAOYSA-N 0 0 269.261 -2.259 10 0 CAAERN CC(=O)Nc1c(N)n(C[C@@H](C)O)c(=O)n(C)c1=O ZINC000039125346 174163723 /nfs/dbraw/zinc/16/37/23/174163723.db2.gz GVQXJOANPNOHTQ-RXMQYKEDSA-N 0 0 256.262 -1.532 10 0 CAAERN O=CN1CCN(C(=S)N[C@@H]2C=CS(=O)(=O)C2)CC1 ZINC000040166480 174198357 /nfs/dbraw/zinc/19/83/57/174198357.db2.gz NIVCSOQRFPQMKX-SECBINFHSA-N 0 0 289.382 -1.054 10 0 CAAERN O=CN1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000040166474 174198516 /nfs/dbraw/zinc/19/85/16/174198516.db2.gz WUXMAPJUFQAESC-VIFPVBQESA-N 0 0 275.330 -1.343 10 0 CAAERN O=S1(=O)CC[C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C1 ZINC000040177491 174202406 /nfs/dbraw/zinc/20/24/06/174202406.db2.gz CSTVYGDHUAURMO-PXSBVEPCSA-N 0 0 297.329 -3.437 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)Cn1cnc(N)n1 ZINC000040332897 174240688 /nfs/dbraw/zinc/24/06/88/174240688.db2.gz QEIMMURKJZKOKH-SSDOTTSWSA-N 0 0 252.278 -1.403 10 0 CAAERN NC(=O)c1ncn(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1N ZINC000040448929 174265454 /nfs/dbraw/zinc/26/54/54/174265454.db2.gz AVVSLVCXGPWAQN-BDXYJKHTSA-N 0 0 274.233 -3.568 10 0 CAAERN C[N@@H+]1CCC[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1 ZINC000040716362 174383547 /nfs/dbraw/zinc/38/35/47/174383547.db2.gz IXJZDTVITPZXCZ-YUMQZZPRSA-N 0 0 272.305 -1.292 10 0 CAAERN CCNC(=O)CN(CC)C(=O)C(=O)NCC(N)=S ZINC000042370736 174701106 /nfs/dbraw/zinc/70/11/06/174701106.db2.gz PSGNBYYVSTWHCW-UHFFFAOYSA-N 0 0 274.346 -1.627 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)C(=O)NCC(N)=S ZINC000042396717 174708902 /nfs/dbraw/zinc/70/89/02/174708902.db2.gz VEORFBGBMAVOSF-ZCFIWIBFSA-N 0 0 272.330 -1.874 10 0 CAAERN COC[C@H](O)CN(C)C(=O)CN1CSCC1=O ZINC000042502039 174760817 /nfs/dbraw/zinc/76/08/17/174760817.db2.gz MYBQAPNUNISTNI-MRVPVSSYSA-N 0 0 262.331 -1.015 10 0 CAAERN CCOC(=O)CS(=O)(=O)N(C)C[C@@H](O)COC ZINC000042515411 174766374 /nfs/dbraw/zinc/76/63/74/174766374.db2.gz TXKYEQVZXDLNTG-MRVPVSSYSA-N 0 0 269.319 -1.182 10 0 CAAERN COC[C@@H](O)CN(C)S(=O)(=O)N1CCOCC1 ZINC000042515513 174766660 /nfs/dbraw/zinc/76/66/60/174766660.db2.gz JWFCAVCXVGJIBL-VIFPVBQESA-N 0 0 268.335 -1.498 10 0 CAAERN COC[C@@H](O)CN(C)c1c(N)n(C)c(=O)[nH]c1=O ZINC000042516633 174767846 /nfs/dbraw/zinc/76/78/46/174767846.db2.gz DXBSYTJVQVLNFL-LURJTMIESA-N 0 0 258.278 -1.901 10 0 CAAERN COC[C@@H](O)CN(C)c1nn(C)c(=O)n(C)c1=O ZINC000042525522 174775504 /nfs/dbraw/zinc/77/55/04/174775504.db2.gz YJODRZAEOZHTJZ-ZETCQYMHSA-N 0 0 258.278 -2.078 10 0 CAAERN Cn1c(N)nnc1SCCS(=O)(=O)CCC(N)=O ZINC000042583987 174807445 /nfs/dbraw/zinc/80/74/45/174807445.db2.gz XUHLQPMYYPXYMO-UHFFFAOYSA-N 0 0 293.374 -1.220 10 0 CAAERN COCCN(C(=O)[C@@H](N)CC(N)=O)[C@@H](C)COC ZINC000042610284 174823981 /nfs/dbraw/zinc/82/39/81/174823981.db2.gz MVWAHHRPVBBVDE-IUCAKERBSA-N 0 0 261.322 -1.301 10 0 CAAERN CS(=O)(=O)c1cc(N)cc(C(=O)NCC(N)=O)c1 ZINC000042805185 174882839 /nfs/dbraw/zinc/88/28/39/174882839.db2.gz JPRMGOHXLBSGEP-UHFFFAOYSA-N 0 0 271.298 -1.113 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O ZINC000044127171 175144359 /nfs/dbraw/zinc/14/43/59/175144359.db2.gz YNJNXDFAPWSUSI-VVULQXIFSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN C[C@@]1(NC(=O)C2=NNC(=O)CC2)CCS(=O)(=O)C1 ZINC000044287140 175159287 /nfs/dbraw/zinc/15/92/87/175159287.db2.gz IVEMMTHIGCDQBX-SNVBAGLBSA-N 0 0 273.314 -1.054 10 0 CAAERN CCOC(=O)CC(=O)CN1C(=O)C(=O)N(C)C1=O ZINC000070169211 175877066 /nfs/dbraw/zinc/87/70/66/175877066.db2.gz PQRVONNUXWNACG-UHFFFAOYSA-N 0 0 256.214 -1.071 10 0 CAAERN O=C(C=C1CC(=O)NC(=O)N1)NC[C@@H](O)C1CC1 ZINC000071301293 176114033 /nfs/dbraw/zinc/11/40/33/176114033.db2.gz LMDAIELTOBJPEH-MRVPVSSYSA-N 0 0 253.258 -1.507 10 0 CAAERN O=c1[nH]cc(S(=O)(=O)NC[C@@H](O)C2CC2)c(=O)[nH]1 ZINC000071304382 176115110 /nfs/dbraw/zinc/11/51/10/176115110.db2.gz JLDKILVIVBFKNL-ZCFIWIBFSA-N 0 0 275.286 -1.888 10 0 CAAERN CCOC(=O)CS(=O)(=O)N1CCCN(CCO)CC1 ZINC000071349278 176132597 /nfs/dbraw/zinc/13/25/97/176132597.db2.gz AQSUVXLKYRCFHY-UHFFFAOYSA-N 0 0 294.373 -1.121 10 0 CAAERN [NH3+]C[C@@H](O)CN1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000071585257 176210720 /nfs/dbraw/zinc/21/07/20/176210720.db2.gz UWQUGECRXUJZBE-SECBINFHSA-N 0 0 259.306 -1.685 10 0 CAAERN OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2ccon2)n1 ZINC000072107957 176317021 /nfs/dbraw/zinc/31/70/21/176317021.db2.gz WGDPRIZUIYIENM-IWSPIJDZSA-N 0 0 255.230 -1.188 10 0 investigational CAAERN CN([C@@H](CC[NH3+])C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000077431808 177267267 /nfs/dbraw/zinc/26/72/67/177267267.db2.gz BWHJUMYWUPOFHY-SFYZADRCSA-N 0 0 250.320 -1.093 10 0 CAAERN COC[C@@H]1C[C@@H](OC)CN1C(=O)Cn1ncn(C)c1=O ZINC000344660461 225136646 /nfs/dbraw/zinc/13/66/46/225136646.db2.gz JTUQLDJGYJEOAJ-VHSXEESVSA-N 0 0 284.316 -1.156 10 0 CAAERN O=C(CN1CCS(=O)(=O)CC1)N1CC(O)(C2CC2)C1 ZINC000330074200 227027542 /nfs/dbraw/zinc/02/75/42/227027542.db2.gz FNRSVPKBJKZBFV-UHFFFAOYSA-N 0 0 288.369 -1.300 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)C2(CO)COC2)CC1 ZINC000329086697 227288717 /nfs/dbraw/zinc/28/87/17/227288717.db2.gz GYLLYQOUZMDQFT-UHFFFAOYSA-N 0 0 279.318 -2.657 10 0 CAAERN O=C(CN1C[C@@H]2CCS(=O)(=O)[C@@H]2C1)N1CCOCC1 ZINC000329165385 227335335 /nfs/dbraw/zinc/33/53/35/227335335.db2.gz HNGHYPXKQNFUJO-WDEREUQCSA-N 0 0 288.369 -1.036 10 0 CAAERN CO[C@H]1CN(C(=O)CN2CCOCC2=O)C[C@@H]1OC ZINC000329870488 227971788 /nfs/dbraw/zinc/97/17/88/227971788.db2.gz BQWFMDAWUODXBS-UWVGGRQHSA-N 0 0 272.301 -1.283 10 0 CAAERN O=C(CN1CCN(C(=O)C2CC2)C1)N1CCNC(=O)C1 ZINC000333471394 228201592 /nfs/dbraw/zinc/20/15/92/228201592.db2.gz DIJKXJWFIJKGDQ-UHFFFAOYSA-N 0 0 280.328 -1.544 10 0 CAAERN O=C(CN1CN=NC1=O)N1[C@@H]2CC[C@H]1CNC(=O)C2 ZINC000333582841 228205500 /nfs/dbraw/zinc/20/55/00/228205500.db2.gz VWOHTCBQBMFDMI-SFYZADRCSA-N 0 0 265.273 -1.137 10 0 CAAERN CN(C)C(=O)CN1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110359804 230168519 /nfs/dbraw/zinc/16/85/19/230168519.db2.gz LBCGBSJVYGECCT-NSHDSACASA-N 0 0 296.371 -1.255 10 0 CAAERN C[C@H]1CN(C(=O)C(=O)N2CC[NH2+]CC2)C[C@H]1[NH+](C)C ZINC000124719710 230171886 /nfs/dbraw/zinc/17/18/86/230171886.db2.gz QFFVDQQDDOZFLQ-WDEREUQCSA-N 0 0 268.361 -1.173 10 0 CAAERN C[C@]1(C(=O)NCCN2CCOCC2)CNC(=O)C1 ZINC000170247108 230187146 /nfs/dbraw/zinc/18/71/46/230187146.db2.gz AQDIJJIINVVONE-GFCCVEGCSA-N 0 0 255.318 -1.039 10 0 CAAERN O=C(CN1CC[C@@H](N2CCOCC2)C1)N1CCNC(=O)C1 ZINC000173949655 230190412 /nfs/dbraw/zinc/19/04/12/230190412.db2.gz CTPASWHMSZNZIR-GFCCVEGCSA-N 0 0 296.371 -1.649 10 0 CAAERN Cn1cc(N2CCN(C(=O)[C@H]3CNC(=O)C3)CC2=O)cn1 ZINC000177836417 230191658 /nfs/dbraw/zinc/19/16/58/230191658.db2.gz YHWVQKUSTNPOLK-SECBINFHSA-N 0 0 291.311 -1.269 10 0 CAAERN Cn1cc(N2CCN(C(=O)[C@@H]3CNC(=O)C3)CC2=O)cn1 ZINC000177836426 230191746 /nfs/dbraw/zinc/19/17/46/230191746.db2.gz YHWVQKUSTNPOLK-VIFPVBQESA-N 0 0 291.311 -1.269 10 0 CAAERN CCS(=O)(=O)CC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178718232 230195060 /nfs/dbraw/zinc/19/50/60/230195060.db2.gz GKRFBTOOFWXFJJ-SNVBAGLBSA-N 0 0 275.374 -1.463 10 0 CAAERN C[S@@](=O)CCC(=O)NC[C@H]1CN2CCN1CC2 ZINC000179184926 230195916 /nfs/dbraw/zinc/19/59/16/230195916.db2.gz AZKKWMIVWGOEIZ-DYZYQPBXSA-N 0 0 259.375 -1.129 10 0 CAAERN O=C(CN1CCCC1=O)NC[C@@H]1CN2CCN1CC2 ZINC000178726935 230196299 /nfs/dbraw/zinc/19/62/99/230196299.db2.gz ZPIMEDPEZGASHU-LLVKDONJSA-N 0 0 266.345 -1.275 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178970494 230196325 /nfs/dbraw/zinc/19/63/25/230196325.db2.gz SUIXRDQXDIEVCC-VHSXEESVSA-N 0 0 290.389 -1.960 10 0 CAAERN Cn1cnn(CC(=O)NC[C@@H]2CN(C3CC3)CCO2)c1=O ZINC000179500387 230198258 /nfs/dbraw/zinc/19/82/58/230198258.db2.gz QVARENMILLLZFY-LLVKDONJSA-N 0 0 295.343 -1.439 10 0 CAAERN O=C(CNC(=O)N1CCNC(=O)C1)NCC1CC1 ZINC000183773538 230200310 /nfs/dbraw/zinc/20/03/10/230200310.db2.gz CFZGACXXYKIVHD-UHFFFAOYSA-N 0 0 254.290 -1.346 10 0 CAAERN C[C@H]1CN(C(=O)CC(=O)N(C)C)CCN1CCO ZINC000187255324 230204138 /nfs/dbraw/zinc/20/41/38/230204138.db2.gz OIJCOZYHIFVTDH-JTQLQIEISA-N 0 0 257.334 -1.010 10 0 CAAERN CCS(=O)(=O)CC(=O)NC[C@@H]1CN(C)CCO1 ZINC000194604164 230211375 /nfs/dbraw/zinc/21/13/75/230211375.db2.gz RGGLJPVQCDTGME-SECBINFHSA-N 0 0 264.347 -1.132 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000248994161 230217762 /nfs/dbraw/zinc/21/77/62/230217762.db2.gz GKGFHAQKXIEJTI-GHMZBOCLSA-N 0 0 296.371 -1.079 10 0 CAAERN O=C([C@@H]1CNC(=O)C1)N1CCN(C2CC2)C(=O)C1 ZINC000334350303 230235471 /nfs/dbraw/zinc/23/54/71/230235471.db2.gz FDGAWEHBHWZHIZ-QMMMGPOBSA-N 0 0 251.286 -1.044 10 0 CAAERN NC(=O)[C@]1(O)CCCN(S(=O)(=O)C[C@H]2CCCO2)C1 ZINC000336807904 230235924 /nfs/dbraw/zinc/23/59/24/230235924.db2.gz ALRROJHJBPOCCU-KOLCDFICSA-N 0 0 292.357 -1.193 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@H](F)C[C@H]1CO ZINC000444570335 230338280 /nfs/dbraw/zinc/33/82/80/230338280.db2.gz BBLKRCQDWIWGJN-SFYZADRCSA-N 0 0 268.310 -1.191 10 0 CAAERN CN(C)S(=O)(=O)CCN1CCO[C@@H](CO)C1 ZINC000390678858 262239068 /nfs/dbraw/zinc/23/90/68/262239068.db2.gz WODGNWKPSGQBKW-SECBINFHSA-N 0 0 252.336 -1.429 10 0 CAAERN C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)Cn1cn[nH]c1=O ZINC000157593756 533686052 /nfs/dbraw/zinc/68/60/52/533686052.db2.gz BDZPBYHNDNGAPU-JGVFFNPUSA-N 0 0 267.289 -1.316 10 0 CAAERN CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@@H](CO)C1 ZINC000226814007 269086198 /nfs/dbraw/zinc/08/61/98/269086198.db2.gz FYYNIKANAKLUPP-RKDXNWHRSA-N 0 0 259.306 -1.086 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCN(C)CC1 ZINC000357301243 275777236 /nfs/dbraw/zinc/77/72/36/275777236.db2.gz FRVWTPFSMBPZQP-GHMZBOCLSA-N 0 0 255.318 -1.258 10 0 CAAERN CN1CCO[C@@H](C(=O)N2CCC[C@@](O)(C(N)=O)C2)C1 ZINC000408056008 277117643 /nfs/dbraw/zinc/11/76/43/277117643.db2.gz BQKWESIXFZSNHM-SKDRFNHKSA-N 0 0 271.317 -1.844 10 0 CAAERN C[C@@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O ZINC000022047768 277596892 /nfs/dbraw/zinc/59/68/92/277596892.db2.gz MUIRAGHHRGAJMO-ZCFIWIBFSA-N 0 0 296.287 -1.434 10 0 CAAERN CC(=O)N(C)CC(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408065225 277963984 /nfs/dbraw/zinc/96/39/84/277963984.db2.gz ZXAKTRZQZBCESN-XCBNKYQSSA-N 0 0 257.290 -1.434 10 0 CAAERN CC(=O)N(C)CC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178731265 277966287 /nfs/dbraw/zinc/96/62/87/277966287.db2.gz KGINOKIXFNLGQA-NSHDSACASA-N 0 0 254.334 -1.419 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N2CCNC(=O)C2)C1 ZINC000408040396 278017968 /nfs/dbraw/zinc/01/79/68/278017968.db2.gz BEPSYGYHRZUERS-LBPRGKRZSA-N 0 0 269.301 -1.682 10 0 CAAERN CC(=O)N1CCN(C(=O)CN2CCC[C@@H]2C(N)=O)CC1 ZINC000072817752 278034174 /nfs/dbraw/zinc/03/41/74/278034174.db2.gz WTBUEOCMTCACDJ-LLVKDONJSA-N 0 0 282.344 -1.373 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@H]1C ZINC000408392526 278068465 /nfs/dbraw/zinc/06/84/65/278068465.db2.gz HNVDNZSNFXYINX-FKTZTGRPSA-N 0 0 269.301 -1.685 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCNC(=O)[C@H]1C(C)C ZINC000357576676 278073632 /nfs/dbraw/zinc/07/36/32/278073632.db2.gz CKPXSIIQVSKEAT-GRYCIOLGSA-N 0 0 297.355 -1.049 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1OC(C)=O ZINC000253494734 278151486 /nfs/dbraw/zinc/15/14/86/278151486.db2.gz YNJNXDFAPWSUSI-SQQIUAQRSA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000077270166 278151542 /nfs/dbraw/zinc/15/15/42/278151542.db2.gz BUOUIFKLABWPRZ-SRQGCSHVSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1OC(C)=O ZINC000069593203 278151566 /nfs/dbraw/zinc/15/15/66/278151566.db2.gz YNJNXDFAPWSUSI-GENCIFFESA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000034239468 278151655 /nfs/dbraw/zinc/15/16/55/278151655.db2.gz BUOUIFKLABWPRZ-JDDHQFAOSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@H](C)C(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408059321 278163183 /nfs/dbraw/zinc/16/31/83/278163183.db2.gz CBIUVKWNFCKAOL-BHNWBGBOSA-N 0 0 257.290 -1.388 10 0 CAAERN CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000044962993 278418173 /nfs/dbraw/zinc/41/81/73/278418173.db2.gz QYBFXYKSDYOKTK-RBXMUDONSA-N 0 0 263.290 -1.319 10 0 in-vitro CAAERN CC(C)C[C@@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000077292900 279002534 /nfs/dbraw/zinc/00/25/34/279002534.db2.gz ZVFBUGZJZNDPOS-OMHSBUABSA-N 0 0 293.316 -2.123 10 0 in-vitro CAAERN CCN1CCO[C@H](C(=O)NC[C@H]2CN3CCN2CC3)C1 ZINC000246068537 279391016 /nfs/dbraw/zinc/39/10/16/279391016.db2.gz CGTFGQIONRDUTM-STQMWFEESA-N 0 0 282.388 -1.177 10 0 CAAERN CC(C)[C@@H]1C(=O)NCCN1C(=O)Cn1cn[nH]c1=O ZINC000134153938 279933048 /nfs/dbraw/zinc/93/30/48/279933048.db2.gz UEELFWPMLIYVHW-SECBINFHSA-N 0 0 267.289 -1.446 10 0 CAAERN CC[C@@H]1C(=O)NCCN1C(=O)C1=NNC(=O)CC1 ZINC000110684529 280225278 /nfs/dbraw/zinc/22/52/78/280225278.db2.gz FECHKDSUAPQNIG-MRVPVSSYSA-N 0 0 252.274 -1.011 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CN1CCN(C)C(=O)C1 ZINC000408229648 289017317 /nfs/dbraw/zinc/01/73/17/289017317.db2.gz VCGIUJOJDAQIES-LLVKDONJSA-N 0 0 296.371 -1.160 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)NC[C@H]1CN(C)CCO1 ZINC000408187121 289230448 /nfs/dbraw/zinc/23/04/48/289230448.db2.gz ZOEXCXNKZQPRAO-VIFPVBQESA-N 0 0 279.362 -1.675 10 0 CAAERN CN(C)S(=O)(=O)CCN1C[C@@H]2[C@H](C1)OCCN2C ZINC000352073718 289244932 /nfs/dbraw/zinc/24/49/32/289244932.db2.gz IQCCTWLJKKXBEF-MNOVXSKESA-N 0 0 277.390 -1.107 10 0 CAAERN C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCO[C@@H](CO)C1 ZINC000408368865 289271110 /nfs/dbraw/zinc/27/11/10/289271110.db2.gz OIIQCBLPQHRODW-IJLUTSLNSA-N 0 0 299.371 -1.208 10 0 CAAERN CN1CCO[C@@H]2CCN(C(=O)CN3CCOCC3=O)C[C@@H]21 ZINC000328874992 290080057 /nfs/dbraw/zinc/08/00/57/290080057.db2.gz JPDHUUCHYOPHTG-NWDGAFQWSA-N 0 0 297.355 -1.223 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC000408157930 290104934 /nfs/dbraw/zinc/10/49/34/290104934.db2.gz HUYHHGPUOCZHRJ-DCAQKATOSA-N 0 0 285.344 -1.456 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)[C@H](C)C1 ZINC000408323378 290105377 /nfs/dbraw/zinc/10/53/77/290105377.db2.gz YHOWLFSLDCDUBP-RHYQMDGZSA-N 0 0 299.371 -1.067 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@H](C)NC(N)=O)C[C@H]1C ZINC000246930632 290107037 /nfs/dbraw/zinc/10/70/37/290107037.db2.gz ZHOBURZKRCDVBX-UTLUCORTSA-N 0 0 272.349 -1.043 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)O)c(=O)[nH]c1=O ZINC000095921505 292843659 /nfs/dbraw/zinc/84/36/59/292843659.db2.gz BPLFEHXOHVVIKL-XGEHYKCOSA-N 0 0 272.257 -2.153 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N(C)CC(N)=O)[C@@H](C)CO1 ZINC000408235840 297043277 /nfs/dbraw/zinc/04/32/77/297043277.db2.gz KMKATGKGJFXERW-JGVFFNPUSA-N 0 0 265.335 -1.243 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)NC2(C(N)=O)CC2)[C@@H](C)CO1 ZINC000408384083 297056736 /nfs/dbraw/zinc/05/67/36/297056736.db2.gz CXGGUSJUCYYCKG-JGVFFNPUSA-N 0 0 277.346 -1.052 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)NC2(C(N)=O)CC2)[C@H](C)CO1 ZINC000408384080 297056877 /nfs/dbraw/zinc/05/68/77/297056877.db2.gz CXGGUSJUCYYCKG-HTQZYQBOSA-N 0 0 277.346 -1.052 10 0 CAAERN Cn1cc(N2CCN([C@H]3CC(=O)N(C)C3=O)CC2=O)cn1 ZINC000175923891 294250334 /nfs/dbraw/zinc/25/03/34/294250334.db2.gz WYPVKFSNEPJIOR-JTQLQIEISA-N 0 0 291.311 -1.174 10 0 CAAERN NC(=O)[C@@H]1COCCN1C(=O)CCc1nnc[nH]1 ZINC000091784458 295118951 /nfs/dbraw/zinc/11/89/51/295118951.db2.gz PRPHUGUJPLXUJS-ZETCQYMHSA-N 0 0 253.262 -1.550 10 0 CAAERN NC(=O)[C@]1(O)CCCN(CC(=O)NC(=O)NC2CC2)C1 ZINC000312389178 295167210 /nfs/dbraw/zinc/16/72/10/295167210.db2.gz CPOGXOBSKVCVBZ-LBPRGKRZSA-N 0 0 284.316 -1.713 10 0 CAAERN NS(=O)(=O)N1CCN([C@H]2CCCCNC2=O)CC1 ZINC000155329104 295284935 /nfs/dbraw/zinc/28/49/35/295284935.db2.gz QKKTVMMQNMBYEE-VIFPVBQESA-N 0 0 276.362 -1.524 10 0 CAAERN C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)NC1(C(N)=O)CC1 ZINC000408384086 297158877 /nfs/dbraw/zinc/15/88/77/297158877.db2.gz CXGGUSJUCYYCKG-SFYZADRCSA-N 0 0 277.346 -1.052 10 0 CAAERN C[C@H]1OCCN(C(=O)CC(=O)N(C)C)[C@@H]1C(N)=O ZINC000408062506 300590153 /nfs/dbraw/zinc/59/01/53/300590153.db2.gz MSPBHDZNDMZFRY-XCBNKYQSSA-N 0 0 257.290 -1.434 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2COCCO2)[C@@H]1C(N)=O ZINC000408060238 300593773 /nfs/dbraw/zinc/59/37/73/300593773.db2.gz CUMBQEZCYBHONF-VGMNWLOBSA-N 0 0 258.274 -1.497 10 0 CAAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)CCS(C)(=O)=O ZINC000261967291 300604575 /nfs/dbraw/zinc/60/45/75/300604575.db2.gz QDRMHHHZYPRZTO-BDAKNGLRSA-N 0 0 264.347 -1.134 10 0 CAAERN C[C@]1(F)[C@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O ZINC000035855933 300818113 /nfs/dbraw/zinc/81/81/13/300818113.db2.gz NYPIRLYMDJMKGW-WXKLWKFWSA-N 0 0 259.237 -1.196 10 0 CAAERN O=S(=O)([O-])CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000026468735 304768148 /nfs/dbraw/zinc/76/81/48/304768148.db2.gz KJERIOGANDIOTH-NTSWFWBYSA-N 0 0 259.305 -2.378 10 0 CAAERN Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000015276792 302321100 /nfs/dbraw/zinc/32/11/00/302321100.db2.gz RMXUFBPORJBBEZ-BGJNVIQHSA-N 0 0 288.256 -3.183 10 0 CAAERN NC(=O)[C@@H]1COCCN1S(=O)(=O)C1COC1 ZINC000330202227 303228008 /nfs/dbraw/zinc/22/80/08/303228008.db2.gz YZFKESRPLFBTDE-ZETCQYMHSA-N 0 0 250.276 -1.049 10 0 CAAERN NC(=O)C[C@@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000077292890 303256983 /nfs/dbraw/zinc/25/69/83/303256983.db2.gz AOBQWGHMIKNEHI-KFIPIKSRSA-N 0 0 294.260 -4.294 10 0 in-vitro CAAERN NC(=O)[C@@H]1COCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000126746051 303307371 /nfs/dbraw/zinc/30/73/71/303307371.db2.gz ATTRCEBGMSWZKH-QMMMGPOBSA-N 0 0 251.242 -1.299 10 0 CAAERN NC(=O)[C@H]1CCCCN1C(=O)CN1CN=NC1=O ZINC000408193189 303325504 /nfs/dbraw/zinc/32/55/04/303325504.db2.gz BWYGSIHQKMHAQR-SSDOTTSWSA-N 0 0 253.262 -1.150 10 0 CAAERN [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC000013544893 303476700 /nfs/dbraw/zinc/47/67/00/303476700.db2.gz MTDHILKWIRSIHB-DVKNGEFBSA-N 0 0 259.236 -3.428 10 0 CAAERN Nc1ccn([C@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1 ZINC000022058336 303502247 /nfs/dbraw/zinc/50/22/47/303502247.db2.gz SDUQYLNIPVEERB-PIYBLCFFSA-N 0 0 263.200 -1.289 10 0 in-vitro CAAERN O[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O ZINC000005413385 304843140 /nfs/dbraw/zinc/84/31/40/304843140.db2.gz SOONKKMMJCQOLI-JYRVZRIJSA-N 0 0 260.286 -1.112 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@H]2COCCN2)CCO1 ZINC000571221547 328093011 /nfs/dbraw/zinc/09/30/11/328093011.db2.gz SDPNLHMHGWEWDL-BDAKNGLRSA-N 0 0 258.274 -1.625 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCO1 ZINC000566405448 327347648 /nfs/dbraw/zinc/34/76/48/327347648.db2.gz AZRBFDZERJKYOF-UTLUCORTSA-N 0 0 272.301 -1.236 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000253496378 329963443 /nfs/dbraw/zinc/96/34/43/329963443.db2.gz RMXUFBPORJBBEZ-MGPZHUSASA-N 0 0 288.256 -2.770 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000253496379 329963487 /nfs/dbraw/zinc/96/34/87/329963487.db2.gz RMXUFBPORJBBEZ-XPMMEUEASA-N 0 0 288.256 -2.770 10 0 CAAERN CO[C@]1(C(=O)[O-])C[C@H](O)[C@H]([NH3+])[C@H]([C@@H](O)[C@@H](O)CO)O1 ZINC000253613958 333185880 /nfs/dbraw/zinc/18/58/80/333185880.db2.gz OMVQZDUAKZZNEF-OTJKCUCBSA-N 0 0 281.261 -3.395 10 0 CAAERN Cn1cnc(=N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c21 ZINC000257531278 333186483 /nfs/dbraw/zinc/18/64/83/333186483.db2.gz RIFDKYBNWNPCQK-LEIICMHDSA-N 0 0 281.272 -2.139 10 0 CAAERN O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1 ZINC000257485923 333186506 /nfs/dbraw/zinc/18/65/06/333186506.db2.gz MQEPWBMWFIVRPS-WIPIDNFVSA-N 0 0 264.230 -2.882 10 0 endogenous,in-man CAAERN CCCCCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000263598510 333186610 /nfs/dbraw/zinc/18/66/10/333186610.db2.gz HXYXZDBHBFMFTN-BRANHHFCSA-N 0 0 277.317 -1.517 10 0 CAAERN COC(=O)CN(C)c1c(C=O)c(=O)n(C)c(=O)n1C ZINC000521398962 333249865 /nfs/dbraw/zinc/24/98/65/333249865.db2.gz OHNOBCGFQDOIFN-UHFFFAOYSA-N 0 0 269.257 -1.494 10 0 CAAERN C[C@@H]1CN(CCN2CCOC[C@H]2C(N)=O)CCO1 ZINC000249086981 334327066 /nfs/dbraw/zinc/32/70/66/334327066.db2.gz UCCRPYVRTHGTCU-MNOVXSKESA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@H]1COCCN1CCN1CCOC[C@H]1C(N)=O ZINC000249106611 334327875 /nfs/dbraw/zinc/32/78/75/334327875.db2.gz XFXCXXATPLRANZ-QWRGUYRKSA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@@H]1COCCN1CCN1CCOC[C@H]1C(N)=O ZINC000249106609 334327888 /nfs/dbraw/zinc/32/78/88/334327888.db2.gz XFXCXXATPLRANZ-MNOVXSKESA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@H](c1nnnn1C)N1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000249511148 334335124 /nfs/dbraw/zinc/33/51/24/334335124.db2.gz ZZMAWOMXFRSFHH-PRJMDXOYSA-N 0 0 254.294 -1.154 10 0 CAAERN C[C@H](c1nnnn1C)N1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000249511146 334335152 /nfs/dbraw/zinc/33/51/52/334335152.db2.gz ZZMAWOMXFRSFHH-BWZBUEFSSA-N 0 0 254.294 -1.154 10 0 CAAERN CCCNS(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)OC ZINC000253363115 334430641 /nfs/dbraw/zinc/43/06/41/334430641.db2.gz IMCMSBWRNCNRJV-SFYZADRCSA-N 0 0 266.319 -1.161 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(CC(=O)N2CCOCC2)C1 ZINC000381047488 336046486 /nfs/dbraw/zinc/04/64/86/336046486.db2.gz XPIPELBHEBSARU-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)NC2CC2)C1 ZINC000408025563 582111984 /nfs/dbraw/zinc/11/19/84/582111984.db2.gz CPJZGYLVSBYBLN-YUMQZZPRSA-N 0 0 263.319 -1.442 10 0 CAAERN COCC[C@H]([NH3+])C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000052809409 521942844 /nfs/dbraw/zinc/94/28/44/521942844.db2.gz XMUPMXUZVQJLQC-YUMQZZPRSA-N 0 0 296.345 -1.646 10 0 CAAERN C[C@H](CN1CCOCC1)NC(=O)[C@H]1COCCN1 ZINC000088358302 534065529 /nfs/dbraw/zinc/06/55/29/534065529.db2.gz SSLWGIXKPZWMLF-GHMZBOCLSA-N 0 0 257.334 -1.188 10 0 CAAERN C[S@](=O)CCC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000179184914 534191859 /nfs/dbraw/zinc/19/18/59/534191859.db2.gz AZKKWMIVWGOEIZ-QGHHPUGFSA-N 0 0 259.375 -1.129 10 0 CAAERN C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)Cn1cn[nH]c1=O ZINC000157593313 534215178 /nfs/dbraw/zinc/21/51/78/534215178.db2.gz BDZPBYHNDNGAPU-SFYZADRCSA-N 0 0 267.289 -1.316 10 0 CAAERN C[C@@H]1CN(C(=O)Cn2cccn2)C[C@H](C(N)=O)O1 ZINC000157341170 534308573 /nfs/dbraw/zinc/30/85/73/534308573.db2.gz VJYFAZHTVXFTGL-RKDXNWHRSA-N 0 0 252.274 -1.016 10 0 CAAERN C[C@@H]1CN(C(=O)Cn2cn[nH]c2=O)C[C@@H](CO)O1 ZINC000187846489 534308740 /nfs/dbraw/zinc/30/87/40/534308740.db2.gz NWIRIWASRPOMFE-SFYZADRCSA-N 0 0 256.262 -1.820 10 0 CAAERN NC(=O)CSCC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178721446 534345916 /nfs/dbraw/zinc/34/59/16/534345916.db2.gz XWUZOQIEIBRNRT-SECBINFHSA-N 0 0 272.374 -1.679 10 0 CAAERN NC(=O)N1CCC[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)C1 ZINC000178618962 534377932 /nfs/dbraw/zinc/37/79/32/534377932.db2.gz ZGVTZUUJPAQXSP-NEPJUHHUSA-N 0 0 295.387 -1.107 10 0 CAAERN NC(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)C1 ZINC000178618936 534379075 /nfs/dbraw/zinc/37/90/75/534379075.db2.gz ZGVTZUUJPAQXSP-VXGBXAGGSA-N 0 0 295.387 -1.107 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCN1CCO ZINC000188804796 534389309 /nfs/dbraw/zinc/38/93/09/534389309.db2.gz ZHRJQQSLHIEPFZ-NXEZZACHSA-N 0 0 255.318 -1.353 10 0 CAAERN OCc1ccccc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000504603803 534399841 /nfs/dbraw/zinc/39/98/41/534399841.db2.gz WELIVWOMQPPCRF-MTVMDMGHSA-N 0 0 272.253 -1.685 10 0 CAAERN CC(C)N1C(=O)C[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1=O ZINC000267629235 519665892 /nfs/dbraw/zinc/66/58/92/519665892.db2.gz WCYAQEXAOKAGQP-HTQZYQBOSA-N 0 0 267.285 -1.225 10 0 CAAERN CC(C)N1C(=O)C[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1=O ZINC000267629242 519667035 /nfs/dbraw/zinc/66/70/35/519667035.db2.gz WCYAQEXAOKAGQP-YUMQZZPRSA-N 0 0 267.285 -1.225 10 0 CAAERN CC(C)[C@H](C(N)=S)C(=O)N(CC(N)=O)CC(N)=O ZINC000061808986 519810262 /nfs/dbraw/zinc/81/02/62/519810262.db2.gz XBUDBLNJUNMQCW-MRVPVSSYSA-N 0 0 274.346 -1.656 10 0 CAAERN NC(=O)[C@H]1COCCN1C(=O)CCn1cccn1 ZINC000091779237 534461195 /nfs/dbraw/zinc/46/11/95/534461195.db2.gz SIMHGQVGBVRETF-SECBINFHSA-N 0 0 252.274 -1.014 10 0 CAAERN CCOC(=O)[C@@H](C)NC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000049498424 521020243 /nfs/dbraw/zinc/02/02/43/521020243.db2.gz VJERGICZAJOTSC-RXMQYKEDSA-N 0 0 255.230 -1.255 10 0 CAAERN CNC(=O)[C@H]1CCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000246372849 521752090 /nfs/dbraw/zinc/75/20/90/521752090.db2.gz GQAZONUPIJBPIN-GHMZBOCLSA-N 0 0 296.371 -1.079 10 0 CAAERN C[NH+](C)CCN1CCN(C(=O)NCC(=O)[O-])CC1 ZINC000061654306 521761176 /nfs/dbraw/zinc/76/11/76/521761176.db2.gz WHPOATZSFKOCBZ-UHFFFAOYSA-N 0 0 258.322 -1.040 10 0 CAAERN COCC[C@@H]([NH3+])C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000052809410 521823182 /nfs/dbraw/zinc/82/31/82/521823182.db2.gz XMUPMXUZVQJLQC-SFYZADRCSA-N 0 0 296.345 -1.646 10 0 CAAERN O=C(NC[C@@H]1CN2CCN1CC2)C1CC(=O)NC(=O)C1 ZINC000178730497 534600658 /nfs/dbraw/zinc/60/06/58/534600658.db2.gz FKJZSIGTOUAOAR-SNVBAGLBSA-N 0 0 280.328 -1.845 10 0 CAAERN COCCn1c(N)c(N2CC[C@H](O)C2)c(=O)[nH]c1=O ZINC000061707376 522070711 /nfs/dbraw/zinc/07/07/11/522070711.db2.gz DNAKVCAWOYAAKA-ZETCQYMHSA-N 0 0 270.289 -1.664 10 0 CAAERN COC[C@@H](NC(=O)Cn1cnnn1)c1ccnn1C ZINC000223705968 522322541 /nfs/dbraw/zinc/32/25/41/522322541.db2.gz XJZVOHRRDGPUFJ-MRVPVSSYSA-N 0 0 265.277 -1.090 10 0 CAAERN CN(CC(=O)N1CCOCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000299437550 522443719 /nfs/dbraw/zinc/44/37/19/522443719.db2.gz NSHWZAWKFOFQQN-VIFPVBQESA-N 0 0 269.301 -1.560 10 0 CAAERN C[NH2+][C@H](CCN1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000062533922 522458399 /nfs/dbraw/zinc/45/83/99/522458399.db2.gz VHCDHFPHVIKCHZ-SECBINFHSA-N 0 0 279.362 -1.374 10 0 CAAERN CN(CC(=O)NC1CC1)C(=O)C1=NNC(=O)CC1 ZINC000035141718 522461779 /nfs/dbraw/zinc/46/17/79/522461779.db2.gz QGDVFLBGVCOIGI-UHFFFAOYSA-N 0 0 252.274 -1.011 10 0 CAAERN CN(CCC(N)=S)C(=O)Cn1ccn(C)c(=O)c1=O ZINC000061797026 522698591 /nfs/dbraw/zinc/69/85/91/522698591.db2.gz XJTDSYGKSNHSCQ-UHFFFAOYSA-N 0 0 284.341 -1.318 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCCN(C)C(=O)C2)c1=O ZINC000189798198 534671643 /nfs/dbraw/zinc/67/16/43/534671643.db2.gz VFUCLSLWSNDYOO-UHFFFAOYSA-N 0 0 294.311 -1.762 10 0 CAAERN CC[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000247028881 522990375 /nfs/dbraw/zinc/99/03/75/522990375.db2.gz KBTVGSMUZYJFEM-MNOVXSKESA-N 0 0 296.371 -1.079 10 0 CAAERN CC[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000247028867 523137129 /nfs/dbraw/zinc/13/71/29/523137129.db2.gz KBTVGSMUZYJFEM-GHMZBOCLSA-N 0 0 296.371 -1.079 10 0 CAAERN COC(=O)CN(CC(=O)OC)C(=O)[C@H]1CNC(=O)C1 ZINC000113709914 523154503 /nfs/dbraw/zinc/15/45/03/523154503.db2.gz DBUFWJYYWOUGRR-SSDOTTSWSA-N 0 0 272.257 -1.703 10 0 CAAERN COC(=O)CN(CC(=O)OC)C(=O)c1n[nH]cc1N ZINC000062812243 523156647 /nfs/dbraw/zinc/15/66/47/523156647.db2.gz DFQKMGSPDQJEKZ-UHFFFAOYSA-N 0 0 270.245 -1.220 10 0 CAAERN CCn1cc(S(=O)(=O)N2C[C@@H](O)[C@H](O)C2)nc1C ZINC000234223577 523445274 /nfs/dbraw/zinc/44/52/74/523445274.db2.gz LHZJORPQUHKYLE-RKDXNWHRSA-N 0 0 275.330 -1.062 10 0 CAAERN COC(=O)[C@@H](C)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000049498967 523548931 /nfs/dbraw/zinc/54/89/31/523548931.db2.gz BPRPBOXSBSLLLU-RQJHMYQMSA-N 0 0 285.343 -1.346 10 0 CAAERN COCC[N@H+](C)CCNC(=O)N[C@@H](CO)C(=O)[O-] ZINC000061399964 523593428 /nfs/dbraw/zinc/59/34/28/523593428.db2.gz LOOCUJVDIUOXEY-QMMMGPOBSA-N 0 0 263.294 -1.691 10 0 CAAERN CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)CCCO ZINC000057566492 523630220 /nfs/dbraw/zinc/63/02/20/523630220.db2.gz SHOKMRCTUSCPHP-QMMMGPOBSA-N 0 0 271.360 -1.183 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O ZINC000279340368 523797863 /nfs/dbraw/zinc/79/78/63/523797863.db2.gz BQLNACJGLAAHDV-OTPXZMOZSA-N 0 0 295.295 -1.004 10 0 CAAERN CN(C(=O)Cn1cc(CO)nn1)[C@H]1CCS(=O)(=O)C1 ZINC000052221926 523855656 /nfs/dbraw/zinc/85/56/56/523855656.db2.gz FRSRJJQPVYKYSC-VIFPVBQESA-N 0 0 288.329 -1.584 10 0 CAAERN COC(=O)[C@H](C)NCc1cc(=O)n(C)c(=O)n1C ZINC000049360186 523884021 /nfs/dbraw/zinc/88/40/21/523884021.db2.gz PEXHRIVCENUMON-ZETCQYMHSA-N 0 0 255.274 -1.265 10 0 CAAERN COC(=O)[C@H](C)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000049498936 523885443 /nfs/dbraw/zinc/88/54/43/523885443.db2.gz NPQLUZNIGOJELE-BYPYZUCNSA-N 0 0 277.258 -2.097 10 0 CAAERN COCCNC(=O)CN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146574 523891958 /nfs/dbraw/zinc/89/19/58/523891958.db2.gz YBGZUBWODYOUAS-UHFFFAOYSA-N 0 0 273.333 -1.159 10 0 CAAERN CN1CCO[C@@H](CNC(=O)[C@@H]2CCNC(=O)C2)C1 ZINC000151394285 523938317 /nfs/dbraw/zinc/93/83/17/523938317.db2.gz FMLDJMBRLMAVFW-ZJUUUORDSA-N 0 0 255.318 -1.041 10 0 CAAERN CNC(=O)[C@@H]1CCCN(C(=O)[C@H]2COCCN2)C1 ZINC000226345831 524081841 /nfs/dbraw/zinc/08/18/41/524081841.db2.gz GTIWKEVSKWOOAK-NXEZZACHSA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)Cn2cncn2)CC1 ZINC000051639360 524297990 /nfs/dbraw/zinc/29/79/90/524297990.db2.gz LSHVVOZUEFHMSR-VIFPVBQESA-N 0 0 267.289 -1.105 10 0 CAAERN C[C@@H]1CN(C(=O)CC[S@](C)=O)C[C@@H](C(N)=O)O1 ZINC000154572499 524771627 /nfs/dbraw/zinc/77/16/27/524771627.db2.gz SWXPEPOHZDPJPR-QTDQWHRXSA-N 0 0 262.331 -1.144 10 0 CAAERN O=C(C1=NNC(=O)CC1)N1CCC[C@H]2C(=O)NC[C@H]21 ZINC000232297050 534812774 /nfs/dbraw/zinc/81/27/74/534812774.db2.gz GJMAMZUNBYXFOV-VXNVDRBHSA-N 0 0 264.285 -1.011 10 0 CAAERN CS(=O)(=O)CCNS(=O)(=O)c1ccnc(N)c1 ZINC000050630584 525126173 /nfs/dbraw/zinc/12/61/73/525126173.db2.gz KRVJSLFPJGVJQB-UHFFFAOYSA-N 0 0 279.343 -1.013 10 0 CAAERN CS(=O)(=O)CC[C@@H](N)C(=O)N(CC(N)=O)CC(N)=O ZINC000061808763 525129973 /nfs/dbraw/zinc/12/99/73/525129973.db2.gz ZMCMIOGAVURBQC-ZCFIWIBFSA-N 0 0 294.333 -3.452 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055167725 525206853 /nfs/dbraw/zinc/20/68/53/525206853.db2.gz CQESFDFVTKDVGM-ZCFIWIBFSA-N 0 0 288.333 -1.459 10 0 CAAERN CS(=O)(=O)N[C@H]1CCCN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055167728 525211157 /nfs/dbraw/zinc/21/11/57/525211157.db2.gz CQESFDFVTKDVGM-LURJTMIESA-N 0 0 288.333 -1.459 10 0 CAAERN Cc1n[nH]cc1S(=O)(=O)N(CC(N)=O)CC(N)=O ZINC000061809571 525501863 /nfs/dbraw/zinc/50/18/63/525501863.db2.gz WCYOVHNDVNNBCT-UHFFFAOYSA-N 0 0 275.290 -2.321 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2COCCN2)C[C@@H]1C ZINC000246541869 525760433 /nfs/dbraw/zinc/76/04/33/525760433.db2.gz SKNWIBLMHASIHC-SRVKXCTJSA-N 0 0 271.361 -1.112 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@H]2COCCN2)C[C@@H]1C ZINC000246541857 525761084 /nfs/dbraw/zinc/76/10/84/525761084.db2.gz SKNWIBLMHASIHC-SDDRHHMPSA-N 0 0 271.361 -1.112 10 0 CAAERN C[C@@H]1C(=O)NCCN1C(=O)Cn1cnc2c1ncnc2N ZINC000264460743 526206645 /nfs/dbraw/zinc/20/66/45/526206645.db2.gz UXXUTNPODJEKRF-SSDOTTSWSA-N 0 0 289.299 -1.245 10 0 CAAERN Cc1cnoc1C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000085502653 526269541 /nfs/dbraw/zinc/26/95/41/526269541.db2.gz DUBUYUKAQOIPHA-UHFFFAOYSA-N 0 0 274.302 -1.056 10 0 CAAERN O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CN1CCC[NH2+]CC1 ZINC000061273418 526289487 /nfs/dbraw/zinc/28/94/87/526289487.db2.gz UTBTUHHSLDAPNZ-ZJUUUORDSA-N 0 0 271.317 -1.672 10 0 CAAERN O=C([O-])[C@H](CO)NC(=O)N[C@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000049571584 526303734 /nfs/dbraw/zinc/30/37/34/526303734.db2.gz MUMUFQHUIJYPCI-CIUDSAMLSA-N 0 0 257.290 -1.032 10 0 CAAERN CC(=O)N1CCN(C(=O)CN2CCCN(C)C(=O)C2)CC1 ZINC000191158740 526609006 /nfs/dbraw/zinc/60/90/06/526609006.db2.gz IDGCLKQWUDANQJ-UHFFFAOYSA-N 0 0 296.371 -1.159 10 0 CAAERN CC(=O)N1CCN(C(=O)CN2CCCNC(=O)[C@H]2C)CC1 ZINC000189270175 526609190 /nfs/dbraw/zinc/60/91/90/526609190.db2.gz RULFSKAXNDUKSH-LLVKDONJSA-N 0 0 296.371 -1.113 10 0 CAAERN O=C(CN1CCN(C(=O)[C@H]2COCCN2)CC1)NC1CC1 ZINC000163834270 526764199 /nfs/dbraw/zinc/76/41/99/526764199.db2.gz SUUCBONFEIQBKD-GFCCVEGCSA-N 0 0 296.371 -1.602 10 0 CAAERN O=C(CN1CCOCC1=O)N1C[C@@H](F)C[C@H]1CO ZINC000366186593 526792075 /nfs/dbraw/zinc/79/20/75/526792075.db2.gz VVNSVUCXQIBPQG-IUCAKERBSA-N 0 0 260.265 -1.224 10 0 CAAERN O=C(CN1C[C@@H](F)C[C@H]1CO)N1CCNC(=O)C1 ZINC000366686883 526817268 /nfs/dbraw/zinc/81/72/68/526817268.db2.gz VUPFILCGPWJUBB-IUCAKERBSA-N 0 0 259.281 -1.651 10 0 CAAERN O=C(CN1C[C@@H](F)C[C@@H]1CO)N1CCNC(=O)C1 ZINC000366686882 526818383 /nfs/dbraw/zinc/81/83/83/526818383.db2.gz VUPFILCGPWJUBB-DTWKUNHWSA-N 0 0 259.281 -1.651 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)CNc1ccccc1 ZINC000061808820 526878518 /nfs/dbraw/zinc/87/85/18/526878518.db2.gz FXYCOASBEOJDTB-UHFFFAOYSA-N 0 0 264.285 -1.102 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)c1ccc(Cl)nn1 ZINC000061808640 526878558 /nfs/dbraw/zinc/87/85/58/526878558.db2.gz SZYBIVCDXDZTQO-UHFFFAOYSA-N 0 0 271.664 -1.457 10 0 CAAERN NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc(O)cc1 ZINC000061809219 526879901 /nfs/dbraw/zinc/87/99/01/526879901.db2.gz NMMJMEZUWKNQIF-UHFFFAOYSA-N 0 0 287.297 -1.647 10 0 CAAERN NC(=O)CN(CC(N)=O)CC(=O)N1CCC(=O)CC1 ZINC000061808019 526880680 /nfs/dbraw/zinc/88/06/80/526880680.db2.gz IZBBDQOHYKZEMW-UHFFFAOYSA-N 0 0 270.289 -2.550 10 0 CAAERN NC(=O)CNS(=O)(=O)c1c(N)nc2ccccn21 ZINC000050638770 526889577 /nfs/dbraw/zinc/88/95/77/526889577.db2.gz BJURJJHTOUCWTM-UHFFFAOYSA-N 0 0 269.286 -1.320 10 0 CAAERN O=C1CN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CCN1 ZINC000061410171 527007337 /nfs/dbraw/zinc/00/73/37/527007337.db2.gz UDSTWXHUZGSXJG-UHFFFAOYSA-N 0 0 274.258 -2.404 10 0 CAAERN Cn1c(=O)ccn(CC(=O)NCC2(C)COC2)c1=O ZINC000083522059 527034103 /nfs/dbraw/zinc/03/41/03/527034103.db2.gz JIIDDGUEDKPXQJ-UHFFFAOYSA-N 0 0 267.285 -1.300 10 0 CAAERN Cn1c(N)c(N2CCO[C@H](CO)C2)c(=O)[nH]c1=O ZINC000094267375 527073532 /nfs/dbraw/zinc/07/35/32/527073532.db2.gz LUZPUYHNJDQWHR-LURJTMIESA-N 0 0 256.262 -2.147 10 0 CAAERN Cn1cc(N)cc1C(=O)N(CC(N)=O)CC(N)=O ZINC000061805459 527241012 /nfs/dbraw/zinc/24/10/12/527241012.db2.gz LYKXNHLVFNQXRE-UHFFFAOYSA-N 0 0 253.262 -1.980 10 0 CAAERN Cc1ncc(N)cc1C(=O)N(CC(N)=O)CC(N)=O ZINC000061805730 527287455 /nfs/dbraw/zinc/28/74/55/527287455.db2.gz FKNAYXJCICWRKR-UHFFFAOYSA-N 0 0 265.273 -1.615 10 0 CAAERN O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCC(=O)NC1 ZINC000070161359 527374024 /nfs/dbraw/zinc/37/40/24/527374024.db2.gz FPFAZEHCIAYBTJ-SSDOTTSWSA-N 0 0 266.257 -2.069 10 0 CAAERN Nc1ccc(S(=O)(=O)N(CCO)CCO)cn1 ZINC000050669702 527497350 /nfs/dbraw/zinc/49/73/50/527497350.db2.gz BFUNNUBNIHCGEB-UHFFFAOYSA-N 0 0 261.303 -1.361 10 0 CAAERN Nc1n[nH]c(C(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000055167618 527542453 /nfs/dbraw/zinc/54/24/53/527542453.db2.gz DXBCCSOAZQXJQY-ZCFIWIBFSA-N 0 0 289.317 -1.992 10 0 CAAERN Nc1ncccc1S(=O)(=O)N1CCNC(=O)C1 ZINC000050649891 527569767 /nfs/dbraw/zinc/56/97/67/527569767.db2.gz QOOACWPTUIGDFU-UHFFFAOYSA-N 0 0 256.287 -1.216 10 0 CAAERN Nc1ncccc1S(=O)(=O)N1CCN(CCO)CC1 ZINC000050631483 527569839 /nfs/dbraw/zinc/56/98/39/527569839.db2.gz OHACRCFRERVFQG-UHFFFAOYSA-N 0 0 286.357 -1.038 10 0 CAAERN Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H](O)[C@H](O)C1 ZINC000235825031 527655960 /nfs/dbraw/zinc/65/59/60/527655960.db2.gz BYEURHKLRWILNZ-RKDXNWHRSA-N 0 0 275.330 -1.237 10 0 CAAERN CC1(C)NC(=O)N(CC(=O)N2CCO[C@@H](CO)C2)C1=O ZINC000167442003 527784008 /nfs/dbraw/zinc/78/40/08/527784008.db2.gz GNMXIQAODOMSRE-MRVPVSSYSA-N 0 0 285.300 -1.464 10 0 CAAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)CC(N)=O)C1 ZINC000261580785 527837395 /nfs/dbraw/zinc/83/73/95/527837395.db2.gz QFSCTJJJBDACJZ-BDAKNGLRSA-N 0 0 271.317 -1.009 10 0 CAAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](N)CC(N)=O)C1 ZINC000261580790 527839508 /nfs/dbraw/zinc/83/95/08/527839508.db2.gz QFSCTJJJBDACJZ-RKDXNWHRSA-N 0 0 271.317 -1.009 10 0 CAAERN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](N)CC(N)=O)C1 ZINC000261580788 528060540 /nfs/dbraw/zinc/06/05/40/528060540.db2.gz QFSCTJJJBDACJZ-IUCAKERBSA-N 0 0 271.317 -1.009 10 0 CAAERN CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@H](CO)C1 ZINC000094267870 528166622 /nfs/dbraw/zinc/16/66/22/528166622.db2.gz FYYNIKANAKLUPP-BDAKNGLRSA-N 0 0 259.306 -1.086 10 0 CAAERN CC(C)c1nnnn1CC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178616173 528486556 /nfs/dbraw/zinc/48/65/56/528486556.db2.gz LFUBTAYVFFAYLL-LLVKDONJSA-N 0 0 293.375 -1.088 10 0 CAAERN CC(C)n1nnnc1CN1CCOC[C@@H]1C(N)=O ZINC000092228609 528699599 /nfs/dbraw/zinc/69/95/99/528699599.db2.gz CGKKYILHLVALRN-MRVPVSSYSA-N 0 0 254.294 -1.060 10 0 CAAERN CCCS(=O)(=O)CC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178719723 528796648 /nfs/dbraw/zinc/79/66/48/528796648.db2.gz WTIYJJLMTXVVTD-LLVKDONJSA-N 0 0 289.401 -1.073 10 0 CAAERN CCCS(=O)(=O)CC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178719736 528797056 /nfs/dbraw/zinc/79/70/56/528797056.db2.gz WTIYJJLMTXVVTD-NSHDSACASA-N 0 0 289.401 -1.073 10 0 CAAERN CC(C)N(C)C(=O)CN1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000152941581 528797816 /nfs/dbraw/zinc/79/78/16/528797816.db2.gz KOAOKQGAZUSZHJ-JTQLQIEISA-N 0 0 282.344 -1.504 10 0 CAAERN CC1(C)C(=O)NCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000114898130 528865178 /nfs/dbraw/zinc/86/51/78/528865178.db2.gz CZXSLOQGFFZMIU-JTQLQIEISA-N 0 0 296.371 -1.079 10 0 CAAERN CC(C)NC(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000236639210 529129815 /nfs/dbraw/zinc/12/98/15/529129815.db2.gz CMHSLWWCFZCGSS-GFCCVEGCSA-N 0 0 298.387 -1.356 10 0 CAAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NC[C@@](C)(O)CO ZINC000227336723 529219255 /nfs/dbraw/zinc/21/92/55/529219255.db2.gz KNJDCGWETVVGRX-VAOFZXAKSA-N 0 0 261.322 -1.071 10 0 CAAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)NC[C@](C)(O)CO ZINC000090285532 529257655 /nfs/dbraw/zinc/25/76/55/529257655.db2.gz KNJDCGWETVVGRX-LAEOZQHASA-N 0 0 261.322 -1.071 10 0 CAAERN C[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O ZINC000013547689 560219565 /nfs/dbraw/zinc/21/95/65/560219565.db2.gz IPJDTNIZLKTLEU-KQYNXXCUSA-N 0 0 252.230 -1.241 10 0 in-vitro CAAERN CC(C)O[C@@H]1CS(=O)(=O)C[C@H]1S(N)(=O)=O ZINC000711244105 545497026 /nfs/dbraw/zinc/49/70/26/545497026.db2.gz FKDRVWJRTHXCRV-RNFRBKRXSA-N 0 0 257.333 -1.135 10 0 CAAERN CC(C)O[C@H]1CS(=O)(=O)C[C@@H]1S(N)(=O)=O ZINC000711244101 545497072 /nfs/dbraw/zinc/49/70/72/545497072.db2.gz FKDRVWJRTHXCRV-BQBZGAKWSA-N 0 0 257.333 -1.135 10 0 CAAERN O=C([O-])[C@]1(N2CC[NH2+]CC2)CCCS(=O)(=O)C1 ZINC000069135923 545497366 /nfs/dbraw/zinc/49/73/66/545497366.db2.gz BZOKJUQAERNPFK-JTQLQIEISA-N 0 0 262.331 -1.076 10 0 CAAERN CS(=O)(=O)c1cnn(C[C@H](O)CN2CCOCC2)c1 ZINC000725251003 545500854 /nfs/dbraw/zinc/50/08/54/545500854.db2.gz CAKWJDGKUVCDNS-SNVBAGLBSA-N 0 0 289.357 -1.020 10 0 CAAERN COC(=O)[C@H](Cn1cc(S(C)(=O)=O)cn1)NC(C)=O ZINC000725250621 545501181 /nfs/dbraw/zinc/50/11/81/545501181.db2.gz JYYBFRUYBZYSIJ-VIFPVBQESA-N 0 0 289.313 -1.036 10 0 CAAERN CS(=O)(=O)c1cnn([C@@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000725250886 545501444 /nfs/dbraw/zinc/50/14/44/545501444.db2.gz ABLXUOGTHNVLSC-SFYZADRCSA-N 0 0 280.327 -1.383 10 0 CAAERN CS(=O)(=O)c1cnn([C@@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000725242017 545501467 /nfs/dbraw/zinc/50/14/67/545501467.db2.gz ABLXUOGTHNVLSC-HTQZYQBOSA-N 0 0 280.327 -1.383 10 0 CAAERN O=C([O-])CS(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259261 545502694 /nfs/dbraw/zinc/50/26/94/545502694.db2.gz SSSRNRQFTKJHBO-UHFFFAOYSA-N 0 0 260.275 -1.146 10 0 CAAERN COC(=O)[C@H](C)S(=O)(=O)N=S1(=O)CCNCC1 ZINC000725261156 545502766 /nfs/dbraw/zinc/50/27/66/545502766.db2.gz QOHMWXSUAOHEQV-ZETCQYMHSA-N 0 0 284.359 -1.051 10 0 CAAERN COC(=O)CS(=O)(=O)N=S1(=O)CCNCC1 ZINC000725261082 545502894 /nfs/dbraw/zinc/50/28/94/545502894.db2.gz LSSYEZXJNQATHH-UHFFFAOYSA-N 0 0 270.332 -1.440 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258575 545503140 /nfs/dbraw/zinc/50/31/40/545503140.db2.gz TZULQIIVDUNXTA-SSDOTTSWSA-N 0 0 252.278 -1.831 10 0 CAAERN Cn1ccnc(NC[C@@](C)(O)CN2CCOCC2)c1=O ZINC000329699208 545509833 /nfs/dbraw/zinc/50/98/33/545509833.db2.gz CZSMJVZPRKYUKQ-CYBMUJFWSA-N 0 0 282.344 -0.725 10 0 CAAERN NS(=O)(=O)CCS(=O)(=O)N1CCOCC1 ZINC000308792374 545514429 /nfs/dbraw/zinc/51/44/29/545514429.db2.gz BJYHTGJGRMSHJF-UHFFFAOYSA-N 0 0 258.321 -2.063 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H](C)N2CCOCC2)C1 ZINC000408060537 545514488 /nfs/dbraw/zinc/51/44/88/545514488.db2.gz JTCKEMGFGSPZOD-VWYCJHECSA-N 0 0 285.344 -1.192 10 0 CAAERN C[C@H]1OCCN(C(=O)CS(=O)(=O)N(C)C)[C@@H]1C(N)=O ZINC000408059783 545514615 /nfs/dbraw/zinc/51/46/15/545514615.db2.gz CFDXDTPLLFYZSD-APPZFPTMSA-N 0 0 293.345 -2.021 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000408039076 545513505 /nfs/dbraw/zinc/51/35/05/545513505.db2.gz RXRBODKMSFDOSI-FXQIFTODSA-N 0 0 255.274 -1.776 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000408030119 545513774 /nfs/dbraw/zinc/51/37/74/545513774.db2.gz JYAJKYXHNHIJIN-PRJMDXOYSA-N 0 0 295.336 -1.309 10 0 CAAERN CN1CCOC[C@H]1C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000332768875 545523747 /nfs/dbraw/zinc/52/37/47/545523747.db2.gz ILAWYVKCEJFPPN-NEPJUHHUSA-N 0 0 287.360 -1.874 10 0 CAAERN CN1C[C@@H](C(=O)NC[C@@H](O)CN2CCOCC2)CC1=O ZINC000332813615 545523681 /nfs/dbraw/zinc/52/36/81/545523681.db2.gz QYVVULHFORQMBD-WDEREUQCSA-N 0 0 285.344 -1.726 10 0 CAAERN O=C(NC[C@@H](O)CN1CCOCC1)[C@@]1(O)CCSC1 ZINC000332772318 545524102 /nfs/dbraw/zinc/52/41/02/545524102.db2.gz DOFMODBMUXKDNY-ZYHUDNBSSA-N 0 0 290.385 -1.336 10 0 CAAERN CN1C[C@@H](C(=O)NC[C@H](O)CN2CCOCC2)CC1=O ZINC000332813614 545524208 /nfs/dbraw/zinc/52/42/08/545524208.db2.gz QYVVULHFORQMBD-QWRGUYRKSA-N 0 0 285.344 -1.726 10 0 CAAERN C[C@H]1OCC[C@@H]1NC(=O)NCCN1CCNC(=O)C1 ZINC000332837268 545524891 /nfs/dbraw/zinc/52/48/91/545524891.db2.gz LUBKQXLKAARLJX-ZJUUUORDSA-N 0 0 270.333 -1.105 10 0 CAAERN CN1CCO[C@H](C(=O)N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000285115569 545529273 /nfs/dbraw/zinc/52/92/73/545529273.db2.gz NCGKMNMHTHETAR-AXFHLTTASA-N 0 0 281.316 -1.335 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000088370757 545539222 /nfs/dbraw/zinc/53/92/22/545539222.db2.gz SCBGLANLUVTDRK-ZJUUUORDSA-N 0 0 291.373 -1.485 10 0 CAAERN CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2COCCN2)C1 ZINC000088370760 545539239 /nfs/dbraw/zinc/53/92/39/545539239.db2.gz SCBGLANLUVTDRK-VHSXEESVSA-N 0 0 291.373 -1.485 10 0 CAAERN CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000088370758 545539468 /nfs/dbraw/zinc/53/94/68/545539468.db2.gz SCBGLANLUVTDRK-UWVGGRQHSA-N 0 0 291.373 -1.485 10 0 CAAERN CN(C)C(=O)CN1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370414 545539528 /nfs/dbraw/zinc/53/95/28/545539528.db2.gz CYZIZRZPGCEYMK-NSHDSACASA-N 0 0 284.360 -1.793 10 0 CAAERN O=C(CN1CCOC[C@@H]1CO)NC(=O)NC1CC1 ZINC000168858710 545544468 /nfs/dbraw/zinc/54/44/68/545544468.db2.gz PFJXUAJDEGMYLW-VIFPVBQESA-N 0 0 257.290 -1.332 10 0 CAAERN CCN1CCO[C@H](C(=O)NC[C@@H]2CN3CCN2CC3)C1 ZINC000178967941 545544637 /nfs/dbraw/zinc/54/46/37/545544637.db2.gz CGTFGQIONRDUTM-OLZOCXBDSA-N 0 0 282.388 -1.177 10 0 CAAERN COCC(=O)NCC[C@@H]1CNCCS1(=O)=O ZINC000669379898 545546507 /nfs/dbraw/zinc/54/65/07/545546507.db2.gz MEGPMLQKBHCIJL-MRVPVSSYSA-N 0 0 250.320 -1.474 10 0 CAAERN CCN1CCO[C@H](CNC(=O)Cn2cnc(N)n2)C1 ZINC000165739529 545552398 /nfs/dbraw/zinc/55/23/98/545552398.db2.gz CTQRCCDKJBZFRK-SECBINFHSA-N 0 0 268.321 -1.303 10 0 CAAERN O=C(CN1CCOC[C@H]1CO)NC[C@H]1CCCO1 ZINC000253081645 545553191 /nfs/dbraw/zinc/55/31/91/545553191.db2.gz WLOKMCYTSCHADP-GHMZBOCLSA-N 0 0 258.318 -1.025 10 0 CAAERN CCS(=O)(=O)C[C@@H](O)CNC(=O)CN(C)C ZINC000675056546 545556953 /nfs/dbraw/zinc/55/69/53/545556953.db2.gz MUURRULHADYPNY-QMMMGPOBSA-N 0 0 252.336 -1.540 10 0 CAAERN NS(=O)(=O)Cc1cccc2c1=NS(=O)(=O)N=2 ZINC000675063493 545557079 /nfs/dbraw/zinc/55/70/79/545557079.db2.gz GKARRJNXBXBIPV-UHFFFAOYSA-N 0 0 261.284 -2.027 10 0 CAAERN CCS(=O)(=O)C[C@@H](O)CNC(=O)CCOC ZINC000675056513 545557171 /nfs/dbraw/zinc/55/71/71/545557171.db2.gz LMOZHRUWNGOWJG-QMMMGPOBSA-N 0 0 253.320 -1.065 10 0 CAAERN COCCC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675056226 545557284 /nfs/dbraw/zinc/55/72/84/545557284.db2.gz FPNIKZQWWYLMLE-BDAKNGLRSA-N 0 0 262.331 -1.380 10 0 CAAERN CCCS(=O)(=O)NC[C@H]1CNCCS1(=O)=O ZINC000675074926 545558048 /nfs/dbraw/zinc/55/80/48/545558048.db2.gz JZNISOLXLDHUFV-MRVPVSSYSA-N 0 0 270.376 -1.298 10 0 CAAERN COC(=O)CC(=O)N1CCN2[C@H](CNS2(=O)=O)C1 ZINC000675075508 545558652 /nfs/dbraw/zinc/55/86/52/545558652.db2.gz QIKQBLFHSFAUJF-SSDOTTSWSA-N 0 0 277.302 -2.090 10 0 CAAERN O=C(CN1CCOC[C@@H]1CO)NC[C@@H]1CCCO1 ZINC000168810966 545575711 /nfs/dbraw/zinc/57/57/11/545575711.db2.gz WLOKMCYTSCHADP-QWRGUYRKSA-N 0 0 258.318 -1.025 10 0 CAAERN CN1C[C@H](CNC(=O)CN2CCNCC2=O)CC1=O ZINC000662694832 545577836 /nfs/dbraw/zinc/57/78/36/545577836.db2.gz UEAWCWFIABNBKW-VIFPVBQESA-N 0 0 268.317 -1.987 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000666621829 545587449 /nfs/dbraw/zinc/58/74/49/545587449.db2.gz QTDMJXNGKCWHKT-RKDXNWHRSA-N 0 0 279.362 -1.198 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000666621826 545587789 /nfs/dbraw/zinc/58/77/89/545587789.db2.gz QTDMJXNGKCWHKT-BDAKNGLRSA-N 0 0 279.362 -1.198 10 0 CAAERN CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@@]34CO4)[C@]2(CO)C[C@@H]1O ZINC000257749160 560041671 /nfs/dbraw/zinc/04/16/71/560041671.db2.gz ZAXZBJSXSOISTF-QLSGXJMHSA-N 0 0 298.335 -1.046 10 0 endogenous,in-man CAAERN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000002564466 560187933 /nfs/dbraw/zinc/18/79/33/560187933.db2.gz PSZNHSNIGMJYOZ-WDSKDSINSA-N 0 0 289.292 -2.379 10 0 endogenous,in-vitro CAAERN [NH3+][C@@H](CCSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000013544480 560219494 /nfs/dbraw/zinc/21/94/94/560219494.db2.gz IQFWYNFDWRYSRA-LYNCRYNASA-N 0 0 267.303 -2.039 10 0 in-vitro CAAERN CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000004096051 560193725 /nfs/dbraw/zinc/19/37/25/560193725.db2.gz UZWXAPMSNDKDNK-KQYNXXCUSA-N 0 0 296.287 -1.938 10 0 in-vitro CAAERN O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1 ZINC000004098573 560195900 /nfs/dbraw/zinc/19/59/00/560195900.db2.gz ASJDJBXXEHTEBW-GPTQDWHKSA-N 0 0 285.252 -1.962 10 0 in-vitro CAAERN OC[C@H]1O[C@@H](n2cnc3c2NC=N[C@@H]3O)[C@H](O)[C@@H]1O ZINC000006119282 560205296 /nfs/dbraw/zinc/20/52/96/560205296.db2.gz WGRXVKRHIMUTPD-HRNNJVHXSA-N 0 0 270.245 -2.252 10 0 in-vitro CAAERN C[NH+](C)[C@@H](CO[P@@](=O)([O-])OCCNC(N)=[NH2+])C(=O)[O-] ZINC000008551409 560209197 /nfs/dbraw/zinc/20/91/97/560209197.db2.gz FRAIHXIYAIPKII-LURJTMIESA-N 0 0 298.236 -1.382 10 0 in-vitro CAAERN Nc1nc(=O)c2c([nH]1)NC[C@H]([C@H](O)[C@@H](O)CO)N2 ZINC000013513938 560218088 /nfs/dbraw/zinc/21/80/88/560218088.db2.gz XHIXPVCTDRNTTC-IWGUZYHVSA-N 0 0 257.250 -2.728 10 0 endogenous,in-vitro CAAERN O=C1N[C@@H](CO)C(=O)N[C@@H]1Cc1ccc(O)cc1 ZINC000013430283 560216639 /nfs/dbraw/zinc/21/66/39/560216639.db2.gz CHYMARRIVIIBNV-ZJUUUORDSA-N 0 0 250.254 -1.090 10 0 biogenic,in-vitro CAAERN Nc1nc(=O)c2c([nH]1)NC[C@@H]([C@H](O)[C@@H](O)CO)N2 ZINC000013513935 560218073 /nfs/dbraw/zinc/21/80/73/560218073.db2.gz XHIXPVCTDRNTTC-FKZODXBYSA-N 0 0 257.250 -2.728 10 0 endogenous,in-vitro CAAERN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000013549692 571703612 /nfs/dbraw/zinc/70/36/12/571703612.db2.gz DXJZITDUDUPINW-WHFBIAKZSA-N 0 0 260.250 -2.976 10 0 endogenous,in-man CAAERN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000034410586 571751524 /nfs/dbraw/zinc/75/15/24/571751524.db2.gz LOJYQMFIIJVETK-PHDIDXHHSA-N 0 0 274.277 -2.586 10 0 endogenous,in-man CAAERN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000034410584 571751674 /nfs/dbraw/zinc/75/16/74/571751674.db2.gz LOJYQMFIIJVETK-RITPCOANSA-N 0 0 274.277 -2.586 10 0 endogenous,in-man CAAERN [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004556673 571687202 /nfs/dbraw/zinc/68/72/02/571687202.db2.gz CIOWSLJGLSUOME-RQJHMYQMSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN [NH3+][C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1)C(=O)[O-] ZINC000005116993 571688127 /nfs/dbraw/zinc/68/81/27/571688127.db2.gz TTYCFBAOLXCFAB-VAPHQMJDSA-N 0 0 287.272 -2.551 10 0 endogenous,in-man CAAERN NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000040439764 571762113 /nfs/dbraw/zinc/76/21/13/571762113.db2.gz ONWMQORSVZYVNH-UWVGGRQHSA-N 0 0 295.295 -1.293 10 0 endogenous,in-man CAAERN O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040487039 571763682 /nfs/dbraw/zinc/76/36/82/571763682.db2.gz JZJSKYCAKGGJBO-YIZRAAEISA-N 0 0 268.273 -1.756 10 0 endogenous,in-man CAAERN O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040487038 571763836 /nfs/dbraw/zinc/76/38/36/571763836.db2.gz JZJSKYCAKGGJBO-CIUDSAMLSA-N 0 0 268.273 -1.756 10 0 endogenous,in-man CAAERN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000050026834 571764617 /nfs/dbraw/zinc/76/46/17/571764617.db2.gz PSZNHSNIGMJYOZ-NTSWFWBYSA-N 0 0 289.292 -2.379 10 0 endogenous,in-vitro CAAERN CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000050027703 571769217 /nfs/dbraw/zinc/76/92/17/571769217.db2.gz MUMXFARPYQTTSL-RQJHMYQMSA-N 0 0 277.346 -1.098 10 0 endogenous,in-man CAAERN Nc1nc2c(c(=O)[nH]1)N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)N2O ZINC000261496796 571862337 /nfs/dbraw/zinc/86/23/37/571862337.db2.gz KQZRTOGFDRQBSR-HFZKREBBSA-N 0 0 289.248 -3.213 10 0 endogenous,in-vitro CAAERN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000002569805 574411928 /nfs/dbraw/zinc/41/19/28/574411928.db2.gz SIFXMYAHXJGAFC-NTSWFWBYSA-N 0 0 289.292 -2.379 10 0 endogenous,in-vitro CAAERN C[C@H](O)[C@H](O)[C@H]1CN=C2NC(N)=NC(=O)[C@]2(O)N1 ZINC000030729381 574414007 /nfs/dbraw/zinc/41/40/07/574414007.db2.gz KJKIEFUPAPPGBC-XXKOCQOQSA-N 0 0 257.250 -3.769 10 0 endogenous,in-vitro CAAERN [NH3+]CCCC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000034264939 574414238 /nfs/dbraw/zinc/41/42/38/574414238.db2.gz LNLLNTMHVMIMOG-JGVFFNPUSA-N 0 0 275.305 -1.123 10 0 endogenous,in-vitro CAAERN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000050027288 574414959 /nfs/dbraw/zinc/41/49/59/574414959.db2.gz PSZNHSNIGMJYOZ-PHDIDXHHSA-N 0 0 289.292 -2.379 10 0 endogenous,in-man CAAERN [NH3+][C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-] ZINC000002047689 581101060 /nfs/dbraw/zinc/10/10/60/581101060.db2.gz AEKIJKSVXKWGRJ-BYPYZUCNSA-N 0 0 278.062 -1.289 10 0 in-vivo CAAERN O=S1(=O)CC[C@]2(C1)NC[C@@]1(COCCN1)CO2 ZINC000757142262 582109066 /nfs/dbraw/zinc/10/90/66/582109066.db2.gz KTMJFABDFZOEGZ-ZJUUUORDSA-N 0 0 262.331 -1.520 10 0 CAAERN NS(=O)(=O)C[C@H]1COCC2(CCS(=O)(=O)CC2)O1 ZINC000757136054 582109041 /nfs/dbraw/zinc/10/90/41/582109041.db2.gz BRFDHLMTPGXVPF-MRVPVSSYSA-N 0 0 299.370 -1.362 10 0 CAAERN NS(=O)(=O)C[C@@H]1COCC2(CCS(=O)(=O)CC2)O1 ZINC000757136055 582109088 /nfs/dbraw/zinc/10/90/88/582109088.db2.gz BRFDHLMTPGXVPF-QMMMGPOBSA-N 0 0 299.370 -1.362 10 0 CAAERN CN1CCOC[C@@]12CN[C@@]1(CCS(=O)(=O)C1)OC2 ZINC000757145072 582109095 /nfs/dbraw/zinc/10/90/95/582109095.db2.gz ODBXLWZJMMDZAI-MNOVXSKESA-N 0 0 276.358 -1.178 10 0 CAAERN CN1CCOC[C@]12CN[C@@]1(CCS(=O)(=O)C1)OC2 ZINC000757145076 582109155 /nfs/dbraw/zinc/10/91/55/582109155.db2.gz ODBXLWZJMMDZAI-QWRGUYRKSA-N 0 0 276.358 -1.178 10 0 CAAERN C[C@@H](C(N)=S)S(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757155875 582109170 /nfs/dbraw/zinc/10/91/70/582109170.db2.gz INHCYOIKBFUKKV-CRCLSJGQSA-N 0 0 251.333 -1.450 10 0 CAAERN C[C@@H](C(N)=S)S(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757155880 582109171 /nfs/dbraw/zinc/10/91/71/582109171.db2.gz INHCYOIKBFUKKV-WHFBIAKZSA-N 0 0 251.333 -1.450 10 0 CAAERN CN1CCO[C@@H](CNC(=O)N2CCOCCN2)C1 ZINC000892827457 582112120 /nfs/dbraw/zinc/11/21/20/582112120.db2.gz RMUFDEOMMFFRBF-JTQLQIEISA-N 0 0 258.322 -1.137 10 0 CAAERN CN1C(=O)CN=C1NC(=O)CC[C@H]1CCC(=O)N1 ZINC000898774046 582120044 /nfs/dbraw/zinc/12/00/44/582120044.db2.gz SFBYZMLFJLBPJP-SSDOTTSWSA-N 0 0 252.274 -1.011 10 0 CAAERN CC(=O)N1CC(OCC(=O)NN2C(=O)[C@H](C)N(C)C2=O)C1 ZINC000899038981 582120365 /nfs/dbraw/zinc/12/03/65/582120365.db2.gz SRGCNSQKDUGALH-ZETCQYMHSA-N 0 0 298.299 -1.453 10 0 CAAERN NS(=O)(=O)C[C@H]1OC(=O)C[C@]12CCS(=O)(=O)C2 ZINC000757216161 582169297 /nfs/dbraw/zinc/16/92/97/582169297.db2.gz GNQXNAOISIQYEX-SVRRBLITSA-N 0 0 283.327 -1.605 10 0 CAAERN NS(=O)(=O)C[C@@H]1OC(=O)C[C@]12CCS(=O)(=O)C2 ZINC000757216163 582169322 /nfs/dbraw/zinc/16/93/22/582169322.db2.gz GNQXNAOISIQYEX-XPUUQOCRSA-N 0 0 283.327 -1.605 10 0 CAAERN NS(=O)(=O)C[C@@H]1OC(=O)C[C@@]12CCS(=O)(=O)C2 ZINC000757216160 582169362 /nfs/dbraw/zinc/16/93/62/582169362.db2.gz GNQXNAOISIQYEX-POYBYMJQSA-N 0 0 283.327 -1.605 10 0 CAAERN CCN1CCN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)CC1 ZINC000124903786 582260051 /nfs/dbraw/zinc/26/00/51/582260051.db2.gz CKMKEZVRKVLFPQ-LLVKDONJSA-N 0 0 289.401 -1.073 10 0 CAAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NCCN1CCCC1 ZINC000124937225 582260087 /nfs/dbraw/zinc/26/00/87/582260087.db2.gz PHAXGKPPIGDKMD-NSHDSACASA-N 0 0 289.401 -1.025 10 0 CAAERN CN1CCC[C@@H](NC(=O)C[C@@H]2CS(=O)(=O)CCN2)C1 ZINC000125006591 582260240 /nfs/dbraw/zinc/26/02/40/582260240.db2.gz NLJZNFCWUDEQBE-GHMZBOCLSA-N 0 0 289.401 -1.027 10 0 CAAERN Cc1n[nH]cc1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000129934388 582271364 /nfs/dbraw/zinc/27/13/64/582271364.db2.gz DCNAHECSASUPKN-ZETCQYMHSA-N 0 0 274.302 -1.407 10 0 CAAERN Cc1n[nH]c(C)c1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000129933449 582271373 /nfs/dbraw/zinc/27/13/73/582271373.db2.gz UXHAKLQWAQCNPV-QMMMGPOBSA-N 0 0 288.329 -1.099 10 0 CAAERN CN(C)C(=O)CN1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071994 582278244 /nfs/dbraw/zinc/27/82/44/582278244.db2.gz VOLOVGNIGYTCNC-CYBMUJFWSA-N 0 0 285.344 -1.064 10 0 CAAERN Cn1nnc(CN2CC[NH+]([C@@]3(C(=O)[O-])CCOC3)CC2)n1 ZINC000886071778 582278287 /nfs/dbraw/zinc/27/82/87/582278287.db2.gz HRUVMIGFDYAARG-LBPRGKRZSA-N 0 0 296.331 -1.429 10 0 CAAERN O=C(CN1CCOCC1=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000887002246 582279453 /nfs/dbraw/zinc/27/94/53/582279453.db2.gz HMPKALMWSPRGEE-GHMZBOCLSA-N 0 0 298.339 -1.109 10 0 CAAERN C[C@@H](O)[C@@H](C)NC(=O)Cn1ccc(=O)n(C)c1=O ZINC000346436486 656019324 /nfs/dbraw/zinc/01/93/24/656019324.db2.gz WNTSIBOIHYNMQU-HTQZYQBOSA-N 0 0 255.274 -1.568 10 0 CAAERN Cn1c2[nH]c(N[C@H]3CCCNC3=O)nc2c(=O)n(C)c1=O ZINC000050396752 656021118 /nfs/dbraw/zinc/02/11/18/656021118.db2.gz IHKRFWZTZFVGSE-LURJTMIESA-N 0 0 292.299 -1.349 10 0 CAAERN CN1C(=O)OC[C@H]1C(=O)NCCN1CCOCC1 ZINC000062619666 656052571 /nfs/dbraw/zinc/05/25/71/656052571.db2.gz AIUYCJUBCKGAOW-VIFPVBQESA-N 0 0 257.290 -1.115 10 0 CAAERN O=S(=O)(N1CCNCC1)N1CCO[C@H](CO)C1 ZINC000168142293 656064339 /nfs/dbraw/zinc/06/43/39/656064339.db2.gz PFFPEJWEZMLCCZ-VIFPVBQESA-N 0 0 265.335 -2.171 10 0 CAAERN CCOC(=O)CCS(=O)(=O)N1CCOC[C@@H]1CO ZINC000168671787 656064593 /nfs/dbraw/zinc/06/45/93/656064593.db2.gz KGOVJIXUXBXEFQ-VIFPVBQESA-N 0 0 281.330 -1.038 10 0 CAAERN CCCS(=O)(=O)CCN1CCOC[C@H]1C(N)=O ZINC000092228696 656065674 /nfs/dbraw/zinc/06/56/74/656065674.db2.gz FXABNUAOKJSUDG-VIFPVBQESA-N 0 0 264.347 -1.003 10 0 CAAERN CCCS(=O)(=O)CCN1CCOC[C@@H]1C(N)=O ZINC000092228695 656065715 /nfs/dbraw/zinc/06/57/15/656065715.db2.gz FXABNUAOKJSUDG-SECBINFHSA-N 0 0 264.347 -1.003 10 0 CAAERN CC(C)N(C)S(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000336792434 656100433 /nfs/dbraw/zinc/10/04/33/656100433.db2.gz SBJDPGFEDSARFQ-SNVBAGLBSA-N 0 0 279.362 -1.116 10 0 CAAERN CC(C)N(C)S(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000336792433 656100516 /nfs/dbraw/zinc/10/05/16/656100516.db2.gz SBJDPGFEDSARFQ-JTQLQIEISA-N 0 0 279.362 -1.116 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000336793916 656102125 /nfs/dbraw/zinc/10/21/25/656102125.db2.gz YXRIMTFAIFDRRX-NSHDSACASA-N 0 0 257.290 -1.249 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000336793915 656102330 /nfs/dbraw/zinc/10/23/30/656102330.db2.gz YXRIMTFAIFDRRX-LLVKDONJSA-N 0 0 257.290 -1.249 10 0 CAAERN C[C@H]1CN(C(=O)CN2CCO[C@@H](CO)C2)CCO1 ZINC000226812533 656109411 /nfs/dbraw/zinc/10/94/11/656109411.db2.gz HNLNAHCOBIHLRC-WDEREUQCSA-N 0 0 258.318 -1.073 10 0 CAAERN COC(=O)[C@](C)(CO)NC(=O)[C@@H]1CN(C)C[C@H](C)O1 ZINC000909592240 656131662 /nfs/dbraw/zinc/13/16/62/656131662.db2.gz AZTUYHUBCOOSRV-AUTRQRHGSA-N 0 0 274.317 -1.254 10 0 CAAERN C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H](C)O ZINC000344904169 656163427 /nfs/dbraw/zinc/16/34/27/656163427.db2.gz QNNMITXYVDZTOD-RQJHMYQMSA-N 0 0 291.329 -1.868 10 0 CAAERN C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)[C@H](C)O ZINC000346436488 656164439 /nfs/dbraw/zinc/16/44/39/656164439.db2.gz WNTSIBOIHYNMQU-SFYZADRCSA-N 0 0 255.274 -1.568 10 0 CAAERN C/C=C/[C@H](O)C(=O)NC[C@@H](O)CN1CCOCC1 ZINC000900150426 656165618 /nfs/dbraw/zinc/16/56/18/656165618.db2.gz IUYYQZIUXBRGSN-NTYHVHHESA-N 0 0 258.318 -1.267 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@@H]2OCCN(C)C2=O)C1 ZINC000907642035 656200727 /nfs/dbraw/zinc/20/07/27/656200727.db2.gz DIRAKGKDGJWFFZ-SECBINFHSA-N 0 0 255.274 -1.810 10 0 CAAERN C[C@@H]1[C@@H](O)CCCN1C(=O)CN1CCNC(=O)C1 ZINC000908697048 656215623 /nfs/dbraw/zinc/21/56/23/656215623.db2.gz KJVRKXRVKISICT-ZJUUUORDSA-N 0 0 255.318 -1.210 10 0 CAAERN O=C(NC[C@@H](O)CN1CCOCC1)c1cnsn1 ZINC000129395144 656257907 /nfs/dbraw/zinc/25/79/07/656257907.db2.gz HJXQISKMDINPGI-MRVPVSSYSA-N 0 0 272.330 -1.039 10 0 CAAERN CON(C)CCNC(=O)CN1CCCC[C@H](O)C1=O ZINC000912163827 656258097 /nfs/dbraw/zinc/25/80/97/656258097.db2.gz ZCCMSFJPWDRPLG-JTQLQIEISA-N 0 0 273.333 -1.031 10 0 CAAERN Cc1nn(CC(=O)N2CCOC[C@@H]2CO)c(=O)n1C ZINC000912414870 656259602 /nfs/dbraw/zinc/25/96/02/656259602.db2.gz QCYRSIPEEPOMPD-VIFPVBQESA-N 0 0 270.289 -1.890 10 0 CAAERN CN(C)S(=O)(=O)N(C)CC(=O)N1CCOC[C@H]1CO ZINC000912415042 656260082 /nfs/dbraw/zinc/26/00/82/656260082.db2.gz BLSRADSIZJMYLI-SECBINFHSA-N 0 0 295.361 -2.056 10 0 CAAERN CCN1CCO[C@H](C(=O)N2CCOC[C@H]2CO)C1 ZINC000912421543 656260331 /nfs/dbraw/zinc/26/03/31/656260331.db2.gz QMPZHMVGYVFAGD-MNOVXSKESA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@@H]1CN(C)C[C@@H](C(=O)N2CC(O)(C(N)=O)C2)O1 ZINC000913071787 656269933 /nfs/dbraw/zinc/26/99/33/656269933.db2.gz ZPKCKFIHHVGBSJ-SFYZADRCSA-N 0 0 257.290 -2.236 10 0 CAAERN C[C@H]1CN(C)C[C@@H](C(=O)N2CC(O)(C(N)=O)C2)O1 ZINC000913071788 656270660 /nfs/dbraw/zinc/27/06/60/656270660.db2.gz ZPKCKFIHHVGBSJ-YUMQZZPRSA-N 0 0 257.290 -2.236 10 0 CAAERN C[C@@H]1CN(C)C[C@@H](C(=O)Nn2ccc(=O)[nH]c2=O)O1 ZINC000913239706 656279994 /nfs/dbraw/zinc/27/99/94/656279994.db2.gz PPAHYMAFPJIXRY-SFYZADRCSA-N 0 0 268.273 -1.262 10 0 CAAERN Cn1c2[nH]c(N3CCO[C@@H](CO)C3)nc2c(=O)n(C)c1=O ZINC000167755481 656303380 /nfs/dbraw/zinc/30/33/80/656303380.db2.gz QZUOEUIHPAAWGC-SSDOTTSWSA-N 0 0 295.299 -1.842 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCOC[C@@H]2CO)c1=O ZINC000168479657 656306196 /nfs/dbraw/zinc/30/61/96/656306196.db2.gz GKYVANAJDFPPQS-VIFPVBQESA-N 0 0 283.284 -2.233 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N1CCOC[C@@H]1CO ZINC000168597642 656306797 /nfs/dbraw/zinc/30/67/97/656306797.db2.gz GLHPSKVVIHMRJB-JTQLQIEISA-N 0 0 292.295 -1.284 10 0 CAAERN C[C@H]1CN(C(=O)CN2CCOC[C@@H]2CO)CCO1 ZINC000168793246 656309349 /nfs/dbraw/zinc/30/93/49/656309349.db2.gz UJYTXOZAZXOLAX-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCOC[C@@H]2CO)CCO1 ZINC000168793154 656309371 /nfs/dbraw/zinc/30/93/71/656309371.db2.gz UJYTXOZAZXOLAX-MNOVXSKESA-N 0 0 258.318 -1.073 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)[C@@H]2CSC(=O)N2)C1 ZINC000311192742 656315600 /nfs/dbraw/zinc/31/56/00/656315600.db2.gz GJUCVXKYUAWCNS-QUBYGPBYSA-N 0 0 273.314 -1.350 10 0 CAAERN CCOC(=O)[C@H](N)C(=O)NC[C@H](O)C(F)(F)F ZINC000233708753 656385020 /nfs/dbraw/zinc/38/50/20/656385020.db2.gz LIGGVPVUDIECHJ-CRCLSJGQSA-N 0 0 258.196 -1.084 10 0 CAAERN CCOC(=O)[C@@H](N)C(=O)NC[C@@H](O)C(F)(F)F ZINC000233676129 656385040 /nfs/dbraw/zinc/38/50/40/656385040.db2.gz LIGGVPVUDIECHJ-UHNVWZDZSA-N 0 0 258.196 -1.084 10 0 CAAERN Cn1cnc(S(=O)(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000625598210 656699878 /nfs/dbraw/zinc/69/98/78/656699878.db2.gz QNEQGHKHGWGUIR-YUMQZZPRSA-N 0 0 261.303 -1.152 10 0 CAAERN C[C@H](C(=O)NC[C@@H](O)C(F)(F)F)N1CCNCC1=O ZINC000705761700 656775870 /nfs/dbraw/zinc/77/58/70/656775870.db2.gz LDXQCOGMWSYRAG-RNFRBKRXSA-N 0 0 283.250 -1.154 10 0 CAAERN CCN(CC(=O)OC)C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000707332070 656792029 /nfs/dbraw/zinc/79/20/29/656792029.db2.gz KVJQPCNEYCJYBY-VIFPVBQESA-N 0 0 292.357 -1.215 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C[C@H]1CO ZINC000708641399 656792264 /nfs/dbraw/zinc/79/22/64/656792264.db2.gz WDWGNCZXVWJXDS-CSMHCCOUSA-N 0 0 255.274 -1.329 10 0 CAAERN C[C@@H]1CN(C(=O)CNS(=O)(=O)N(C)C)C[C@H]1CO ZINC000708665436 656792276 /nfs/dbraw/zinc/79/22/76/656792276.db2.gz BPMMWIXQMCAHHJ-BDAKNGLRSA-N 0 0 279.362 -1.531 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N(C)[C@H](C)C(N)=O ZINC000711102135 656798627 /nfs/dbraw/zinc/79/86/27/656798627.db2.gz LYEYOPOKALZPMM-SSDOTTSWSA-N 0 0 281.334 -1.468 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N(C)[C@@H](C)C(N)=O ZINC000711135375 656800027 /nfs/dbraw/zinc/80/00/27/656800027.db2.gz LYEYOPOKALZPMM-ZETCQYMHSA-N 0 0 281.334 -1.468 10 0 CAAERN C[C@H]1CN(C(=O)CN2CCO[C@H](CO)C2)CCO1 ZINC000094267539 656916576 /nfs/dbraw/zinc/91/65/76/656916576.db2.gz HNLNAHCOBIHLRC-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@](O)(C[N@@H+]1CC[C@@H](NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702958714 977135296 /nfs/dbraw/zinc/13/52/96/977135296.db2.gz MHBGOJNEPKYQHM-APPZFPTMSA-N 0 0 266.319 -1.555 10 0 CAAERN C[C@H](C(=O)NC(C)(C)C(=O)[O-])N1CCNCC1=O ZINC000705755407 977291625 /nfs/dbraw/zinc/29/16/25/977291625.db2.gz WAROIVNQMOGAAN-SSDOTTSWSA-N 0 0 257.290 -1.214 10 0 CAAERN COCCOC[C@@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706469580 977334421 /nfs/dbraw/zinc/33/44/21/977334421.db2.gz WFEOPFXVEHAJPR-GXSJLCMTSA-N 0 0 263.290 -1.468 10 0 CAAERN CC(C)N1CC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C1=O ZINC000708947190 977448286 /nfs/dbraw/zinc/44/82/86/977448286.db2.gz HCCOONGIOMOYEN-JGVFFNPUSA-N 0 0 257.290 -1.086 10 0 CAAERN CC(C)N1CC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C1=O ZINC000708947197 977448298 /nfs/dbraw/zinc/44/82/98/977448298.db2.gz HCCOONGIOMOYEN-YUMQZZPRSA-N 0 0 257.290 -1.086 10 0 CAAERN CN(CC[N@H+](C)CCO)C(=O)c1cn(CC(=O)[O-])nn1 ZINC000691371272 954682048 /nfs/dbraw/zinc/68/20/48/954682048.db2.gz KFCKLUNFFGJRRS-UHFFFAOYSA-N 0 0 285.304 -1.641 10 0 CAAERN CN(CC[N@H+](C)CCO)C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000691369627 954682310 /nfs/dbraw/zinc/68/23/10/954682310.db2.gz CEIUOCHFJIGOLC-VIFPVBQESA-N 0 0 273.289 -1.402 10 0 CAAERN NC(=O)C[C@@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694913152 954799198 /nfs/dbraw/zinc/79/91/98/954799198.db2.gz UPVDTQLORWYJIN-IUCAKERBSA-N 0 0 269.301 -1.131 10 0 CAAERN CNC(=O)[C@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694950975 954799665 /nfs/dbraw/zinc/79/96/65/954799665.db2.gz BOONFYQRHUBANB-DTWKUNHWSA-N 0 0 269.301 -1.260 10 0 CAAERN NC(=O)C[C@@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694913150 954800441 /nfs/dbraw/zinc/80/04/41/954800441.db2.gz UPVDTQLORWYJIN-DTWKUNHWSA-N 0 0 269.301 -1.131 10 0 CAAERN C[C@]1(CO)C[C@H](O)CN1CCS(=O)(=O)CC(=O)[O-] ZINC000698138651 954838974 /nfs/dbraw/zinc/83/89/74/954838974.db2.gz POQZDWJYBNNOGW-WCBMZHEXSA-N 0 0 281.330 -1.697 10 0 CAAERN C[C@@H](O)C[N@H+](CCO)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000702240182 954899891 /nfs/dbraw/zinc/89/98/91/954899891.db2.gz LAXWTQFLZCKMNZ-RKDXNWHRSA-N 0 0 260.290 -1.653 10 0 CAAERN NC(=O)[C@H]1C[N@@H+]([C@H](C(=O)[O-])C2CC2)C[C@H]1C(N)=O ZINC000703608863 954914271 /nfs/dbraw/zinc/91/42/71/954914271.db2.gz GNAHGJAQBICYFG-RNJXMRFFSA-N 0 0 255.274 -1.632 10 0 CAAERN C[N@H+]1C[C@H]2CN(C(=O)c3cn(CC(=O)[O-])nn3)C[C@H]2C1 ZINC000705615160 954938020 /nfs/dbraw/zinc/93/80/20/954938020.db2.gz LRJRGOLIHDEARG-DTORHVGOSA-N 0 0 279.300 -1.004 10 0 CAAERN CN1CC[C@@](O)(C[NH2+]CCS(=O)(=O)CC(=O)[O-])C1 ZINC000705700681 954939492 /nfs/dbraw/zinc/93/94/92/954939492.db2.gz OPRGRTIKGZCWLW-SNVBAGLBSA-N 0 0 280.346 -1.858 10 0 CAAERN COC[C@]1(C(=O)[O-])C[N@H+](CCC(=O)NC(N)=O)CCO1 ZINC000711544974 955049213 /nfs/dbraw/zinc/04/92/13/955049213.db2.gz FQWBOPURXJTTMU-NSHDSACASA-N 0 0 289.288 -1.627 10 0 CAAERN CNC(=O)CC[N@@H+]1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711577889 955056670 /nfs/dbraw/zinc/05/66/70/955056670.db2.gz BVPZCGZMAGZKEB-NSHDSACASA-N 0 0 260.290 -1.076 10 0 CAAERN CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000713234069 955083068 /nfs/dbraw/zinc/08/30/68/955083068.db2.gz JRXANUPLJVMFLX-RKDXNWHRSA-N 0 0 259.306 -1.552 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000713234064 955083279 /nfs/dbraw/zinc/08/32/79/955083279.db2.gz JRXANUPLJVMFLX-BDAKNGLRSA-N 0 0 259.306 -1.552 10 0 CAAERN CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1C[N@@H+]2CCN1CCC2 ZINC000713278633 955092295 /nfs/dbraw/zinc/09/22/95/955092295.db2.gz YIPVYGYXDRULCH-VHSXEESVSA-N 0 0 271.317 -1.408 10 0 CAAERN CO[C@@H](C(=O)[O-])C(=O)N1CC(N2CC[NH+](C)CC2)C1 ZINC000713276233 955092404 /nfs/dbraw/zinc/09/24/04/955092404.db2.gz DSSLMIDNIIYKNA-SNVBAGLBSA-N 0 0 271.317 -1.456 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)NC[C@H]1C[N@@H+]2CCN1CCC2 ZINC000713278631 955092600 /nfs/dbraw/zinc/09/26/00/955092600.db2.gz YIPVYGYXDRULCH-UWVGGRQHSA-N 0 0 271.317 -1.408 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)N1CC(N2CC[NH+](C)CC2)C1 ZINC000713276230 955092770 /nfs/dbraw/zinc/09/27/70/955092770.db2.gz DSSLMIDNIIYKNA-JTQLQIEISA-N 0 0 271.317 -1.456 10 0 CAAERN COC(=O)CC[N@H+](CCN1CCNC1=O)CC(=O)[O-] ZINC000715791982 955119564 /nfs/dbraw/zinc/11/95/64/955119564.db2.gz MUBHWOPLCOZOJV-UHFFFAOYSA-N 0 0 273.289 -1.039 10 0 CAAERN CNC(=O)NC(=O)CC[N@H+](CCC(=O)OC)CC(=O)[O-] ZINC000715829106 955122650 /nfs/dbraw/zinc/12/26/50/955122650.db2.gz RUSZLVOSOZDAGW-UHFFFAOYSA-N 0 0 289.288 -1.218 10 0 CAAERN C[C@]1(CO)C[C@@H](O)C[N@@H+]1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000698151734 968970894 /nfs/dbraw/zinc/97/08/94/968970894.db2.gz GQUIKPCKNFVDBV-KBVBSXBZSA-N 0 0 272.301 -1.511 10 0 CAAERN C[C@]1(CO)C[C@@H](O)C[N@@H+]1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000698151736 968971278 /nfs/dbraw/zinc/97/12/78/968971278.db2.gz GQUIKPCKNFVDBV-VDDIYKPWSA-N 0 0 272.301 -1.511 10 0 CAAERN C[N@@H+]1CC[C@](O)(CNC(=O)CSCC(=O)[O-])C1 ZINC000702571680 968997065 /nfs/dbraw/zinc/99/70/65/968997065.db2.gz VURYZRKCUDFBHQ-JTQLQIEISA-N 0 0 262.331 -1.013 10 0 CAAERN COC[C@@](C)(CO)[NH2+][C@@H]1CCN(CC(=O)[O-])C1=O ZINC000716829336 969089226 /nfs/dbraw/zinc/08/92/26/969089226.db2.gz QKRMZKUJRSCPLW-LDYMZIIASA-N 0 0 260.290 -1.341 10 0 CAAERN COC[C@](C)(CO)[NH2+][C@H]1CCN(CC(=O)[O-])C1=O ZINC000716829335 969089297 /nfs/dbraw/zinc/08/92/97/969089297.db2.gz QKRMZKUJRSCPLW-KWQFWETISA-N 0 0 260.290 -1.341 10 0 CAAERN COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@H]1C[NH2+]CCN1C ZINC000686091847 976097216 /nfs/dbraw/zinc/09/72/16/976097216.db2.gz QJZWNERVHJPMAO-ZWNOBZJWSA-N 0 0 285.344 -1.018 10 0 CAAERN CN1CC[NH2+]C[C@@H]1C(=O)NCC1(C(=O)[O-])CCOCC1 ZINC000686123683 976098904 /nfs/dbraw/zinc/09/89/04/976098904.db2.gz RWLGRPBPGTYMBH-SNVBAGLBSA-N 0 0 285.344 -1.112 10 0 CAAERN COCCN(CC(=O)[O-])C(=O)[C@H]1C[NH2+]CCN1C ZINC000686124791 976099318 /nfs/dbraw/zinc/09/93/18/976099318.db2.gz GIZYMTMTIXQFGC-SECBINFHSA-N 0 0 259.306 -1.550 10 0 CAAERN COC[C@@](C)(NC(=O)[C@H]1C[NH2+]CCN1C)C(=O)[O-] ZINC000686125132 976099924 /nfs/dbraw/zinc/09/99/24/976099924.db2.gz ISAJJJROZPUYRR-LDYMZIIASA-N 0 0 259.306 -1.504 10 0 CAAERN [NH3+]CC(=O)NCC(=O)NC[C@@H](CC(=O)[O-])C1CC1 ZINC000690493465 976308797 /nfs/dbraw/zinc/30/87/97/976308797.db2.gz WWVYMJOVJMAJMA-MRVPVSSYSA-N 0 0 257.290 -1.322 10 0 CAAERN O=C([O-])C[C@H]1C(=O)NCCN1C[C@H]1COCCO1 ZINC000690604824 976323745 /nfs/dbraw/zinc/32/37/45/976323745.db2.gz CIJFYWCFHKGAFS-IUCAKERBSA-N 0 0 258.274 -1.323 10 0 CAAERN O=C([O-])C[C@@H]1C(=O)NCCN1C[C@@H]1COCCO1 ZINC000690604825 976324409 /nfs/dbraw/zinc/32/44/09/976324409.db2.gz CIJFYWCFHKGAFS-RKDXNWHRSA-N 0 0 258.274 -1.323 10 0 CAAERN CN(CC[N@H+](C)CCO)C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000691371282 976353798 /nfs/dbraw/zinc/35/37/98/976353798.db2.gz KHCBIHGHCXRTQR-UHFFFAOYSA-N 0 0 285.304 -1.641 10 0 CAAERN [NH3+]CCn1cc(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)nn1 ZINC000693355773 976600419 /nfs/dbraw/zinc/60/04/19/976600419.db2.gz QXAHPODKLUBHGV-KNVOCYPGSA-N 0 0 253.262 -1.170 10 0 CAAERN C/C(=C/C[N@@H+]1C[C@H](C(N)=O)[C@H](C(N)=O)C1)C(=O)[O-] ZINC000693357048 976600506 /nfs/dbraw/zinc/60/05/06/976600506.db2.gz ARBNMLCJIRPHPN-SUBKEKBDSA-N 0 0 255.274 -1.464 10 0 CAAERN C[C@@](O)(C[N@@H+]1C[C@H](C(N)=O)[C@H](C(N)=O)C1)C(=O)[O-] ZINC000693444383 976635049 /nfs/dbraw/zinc/63/50/49/976635049.db2.gz MCDUMSOAAULRDS-GOZTUDAPSA-N 0 0 259.262 -2.659 10 0 CAAERN NC(=O)[C@H]1C[NH+](Cc2cc(C(=O)[O-])co2)C[C@@H]1C(N)=O ZINC000693441710 976635166 /nfs/dbraw/zinc/63/51/66/976635166.db2.gz BUQVLPPMDUAEDO-IUCAKERBSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@@H]1C[NH+](Cc2occc2C(=O)[O-])C[C@H]1C(N)=O ZINC000693447919 976636324 /nfs/dbraw/zinc/63/63/24/976636324.db2.gz ZAYRHWLDLJOYAC-HTQZYQBOSA-N 0 0 281.268 -1.004 10 0 CAAERN [NH3+][C@H]1C[C@H](C(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])C1 ZINC000693605352 976647199 /nfs/dbraw/zinc/64/71/99/976647199.db2.gz HWZJXELRRVVPBS-BWZBUEFSSA-N 0 0 255.274 -1.475 10 0 CAAERN [NH3+][C@H]1C[C@@H](C(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])C1 ZINC000693628912 976648803 /nfs/dbraw/zinc/64/88/03/976648803.db2.gz HWZJXELRRVVPBS-GJMOJQLCSA-N 0 0 255.274 -1.475 10 0 CAAERN O=C([O-])C[NH+]1CCN(CCN2CCCS2(=O)=O)CC1 ZINC000695065858 976773709 /nfs/dbraw/zinc/77/37/09/976773709.db2.gz SLEFVQXHJLGPKZ-UHFFFAOYSA-N 0 0 291.373 -1.276 10 0 CAAERN O=C([O-])[C@H]1C[C@H](O)C[N@H+]1CCN1C(=O)CNC1=O ZINC000695239324 976789008 /nfs/dbraw/zinc/78/90/08/976789008.db2.gz XUHJTVUQPYBDSU-NKWVEPMBSA-N 0 0 257.246 -1.942 10 0 CAAERN C[C@H](C[NH2+]CCn1cc(C(=O)[O-])nn1)S(C)(=O)=O ZINC000697643953 976854777 /nfs/dbraw/zinc/85/47/77/976854777.db2.gz ZNKFXJQPLYQUGF-SSDOTTSWSA-N 0 0 276.318 -1.001 10 0 CAAERN CC(C)(C(=O)[O-])n1cc(NC(=O)CNC(=O)C[NH3+])cn1 ZINC000698767997 976903355 /nfs/dbraw/zinc/90/33/55/976903355.db2.gz PSVMGBXTMWYZHV-UHFFFAOYSA-N 0 0 283.288 -1.284 10 0 CAAERN CN1CCN(C(=O)[C@H]([NH3+])CCC(=O)[O-])[C@@H](CO)C1 ZINC000699488206 976916275 /nfs/dbraw/zinc/91/62/75/976916275.db2.gz VPFHMVDVIMSFNK-RKDXNWHRSA-N 0 0 259.306 -1.687 10 0 CAAERN C[NH+](C)C[C@H](N)C(=O)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000702428989 977084454 /nfs/dbraw/zinc/08/44/54/977084454.db2.gz JSMXNGZHTRIJDR-IUCAKERBSA-N 0 0 259.306 -1.423 10 0 CAAERN CO[C@@H]1C[N@H+](CCS(N)(=O)=O)[C@@](C)(C(=O)[O-])C1 ZINC000702749985 977120389 /nfs/dbraw/zinc/12/03/89/977120389.db2.gz HDPIQCVBCYQORE-IONNQARKSA-N 0 0 266.319 -1.161 10 0 CAAERN CO[C@H]1C[N@H+](CCS(N)(=O)=O)[C@](C)(C(=O)[O-])C1 ZINC000702749982 977120577 /nfs/dbraw/zinc/12/05/77/977120577.db2.gz HDPIQCVBCYQORE-APPZFPTMSA-N 0 0 266.319 -1.161 10 0 CAAERN NC(=O)[C@H]1C[NH+](Cc2ccc(C(=O)[O-])o2)C[C@@H]1C(N)=O ZINC000703534620 977170794 /nfs/dbraw/zinc/17/07/94/977170794.db2.gz YJRWIPYCHDXLJX-YUMQZZPRSA-N 0 0 281.268 -1.004 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@@H+]([C@H](C)C(=O)NC(N)=O)C1 ZINC000703758235 977189757 /nfs/dbraw/zinc/18/97/57/977189757.db2.gz JWDCAZIDWQOCRS-LDWIPMOCSA-N 0 0 259.262 -1.255 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@@H+]([C@H](C)C(=O)NC(N)=O)C1 ZINC000703758658 977189978 /nfs/dbraw/zinc/18/99/78/977189978.db2.gz JWDCAZIDWQOCRS-LHLIQPBNSA-N 0 0 259.262 -1.255 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@@H+]([C@@H](C)C(=O)NC(N)=O)C1 ZINC000703758659 977190176 /nfs/dbraw/zinc/19/01/76/977190176.db2.gz JWDCAZIDWQOCRS-QUBYGPBYSA-N 0 0 259.262 -1.255 10 0 CAAERN CO[C@]1(C(=O)[O-])CC[N@H+](CCS(N)(=O)=O)C1 ZINC000703771516 977195142 /nfs/dbraw/zinc/19/51/42/977195142.db2.gz RKNBTFVQEJLNMY-MRVPVSSYSA-N 0 0 252.292 -1.550 10 0 CAAERN C[N@H+]1C[C@H]2CN(C(=O)Cn3cc(C(=O)[O-])nn3)C[C@H]2C1 ZINC000705603024 977286875 /nfs/dbraw/zinc/28/68/75/977286875.db2.gz ZOQBSDLNSZGCPX-DTORHVGOSA-N 0 0 279.300 -1.004 10 0 CAAERN COC[C@](C)(NC(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705754707 977291016 /nfs/dbraw/zinc/29/10/16/977291016.db2.gz KMVVVSQLSJXKOQ-UFBFGSQYSA-N 0 0 287.316 -1.587 10 0 CAAERN C[C@@H](C(=O)N[C@H](C(=O)[O-])C1CC1)N1CCNCC1=O ZINC000705776076 977292294 /nfs/dbraw/zinc/29/22/94/977292294.db2.gz WMLQCKXFRXWTBP-XVKPBYJWSA-N 0 0 269.301 -1.214 10 0 CAAERN C[C@H](C(=O)N[C@@H](C(=O)[O-])C1CC1)N1CCNCC1=O ZINC000705776066 977292724 /nfs/dbraw/zinc/29/27/24/977292724.db2.gz WMLQCKXFRXWTBP-GMSGAONNSA-N 0 0 269.301 -1.214 10 0 CAAERN O=C([O-])[C@@]1(O)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000706449812 977325150 /nfs/dbraw/zinc/32/51/50/977325150.db2.gz UOBQFXZDSHSWSD-LLVKDONJSA-N 0 0 258.274 -1.633 10 0 CAAERN O=C([O-])[C@]1(O)CCN(C[C@H](O)C[NH+]2CCCC2)C1 ZINC000706452303 977326274 /nfs/dbraw/zinc/32/62/74/977326274.db2.gz OTZNMXGFPJTDIJ-PWSUYJOCSA-N 0 0 258.318 -1.036 10 0 CAAERN O=C([O-])[C@@]1(O)CCN(C[C@H](O)C[NH+]2CCCC2)C1 ZINC000706452308 977326727 /nfs/dbraw/zinc/32/67/27/977326727.db2.gz OTZNMXGFPJTDIJ-ZYHUDNBSSA-N 0 0 258.318 -1.036 10 0 CAAERN COCCCNC(=O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706459630 977328636 /nfs/dbraw/zinc/32/86/36/977328636.db2.gz NZRKUDZTYWKKHI-LLVKDONJSA-N 0 0 260.290 -1.340 10 0 CAAERN COCCOC[C@H](O)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706469582 977334458 /nfs/dbraw/zinc/33/44/58/977334458.db2.gz WFEOPFXVEHAJPR-MWLCHTKSSA-N 0 0 263.290 -1.468 10 0 CAAERN C[C@H]1CN(C(=O)C[N@@H+]2CC[C@](O)(C(=O)[O-])C2)CCO1 ZINC000706469494 977334583 /nfs/dbraw/zinc/33/45/83/977334583.db2.gz TZVKZDJSVGHLDJ-JOYOIKCWSA-N 0 0 272.301 -1.245 10 0 CAAERN COCCOC[C@H](O)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706469581 977334638 /nfs/dbraw/zinc/33/46/38/977334638.db2.gz WFEOPFXVEHAJPR-KOLCDFICSA-N 0 0 263.290 -1.468 10 0 CAAERN O=C([O-])C1(O)CN(C(=O)NCCn2ccnc2)C1 ZINC000706498476 977345808 /nfs/dbraw/zinc/34/58/08/977345808.db2.gz CPYSZEYTMFCMFS-UHFFFAOYSA-N 0 0 254.246 -1.276 10 0 CAAERN C[N@H+](CCNC(=O)N1CC(O)(C(=O)[O-])C1)C1CC1 ZINC000706537672 977351586 /nfs/dbraw/zinc/35/15/86/977351586.db2.gz KVOOIBRASGKUNP-UHFFFAOYSA-N 0 0 257.290 -1.079 10 0 CAAERN CCN(CCS(C)(=O)=O)C(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000708487958 977429356 /nfs/dbraw/zinc/42/93/56/977429356.db2.gz UVSPYZCLTIOOQT-ZETCQYMHSA-N 0 0 266.319 -1.319 10 0 CAAERN C[NH+]1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1 ZINC000709314795 977455530 /nfs/dbraw/zinc/45/55/30/977455530.db2.gz PHOPGTBYDIKHJD-UHFFFAOYSA-N 0 0 257.290 -1.355 10 0 CAAERN CC[N@@H+]1CC[C@@H]1CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000710074768 977478190 /nfs/dbraw/zinc/47/81/90/977478190.db2.gz IAEITLZXBIZMRI-MRVPVSSYSA-N 0 0 257.290 -1.079 10 0 CAAERN COC[C@]1(C(=O)NCCSCC(=O)[O-])C[NH2+]CCO1 ZINC000710690022 977519663 /nfs/dbraw/zinc/51/96/63/977519663.db2.gz NKDXDPQCXDYCAA-NSHDSACASA-N 0 0 292.357 -1.075 10 0 CAAERN COC[C@@]1(C(=O)NCCSCC(=O)[O-])C[NH2+]CCO1 ZINC000710690019 977520228 /nfs/dbraw/zinc/52/02/28/977520228.db2.gz NKDXDPQCXDYCAA-LLVKDONJSA-N 0 0 292.357 -1.075 10 0 CAAERN COC[C@]1(C(=O)NC[C@H](C)C(=O)[O-])C[NH2+]CCO1 ZINC000710710999 977520979 /nfs/dbraw/zinc/52/09/79/977520979.db2.gz MBNFOSOOCLXFPR-KWQFWETISA-N 0 0 260.290 -1.172 10 0 CAAERN COC[C@@]1(C(=O)NC[C@H](C)C(=O)[O-])C[NH2+]CCO1 ZINC000710710997 977521432 /nfs/dbraw/zinc/52/14/32/977521432.db2.gz MBNFOSOOCLXFPR-GZMMTYOYSA-N 0 0 260.290 -1.172 10 0 CAAERN COC[C@@]1(C(=O)NCCCC(=O)[O-])C[NH2+]CCO1 ZINC000710713999 977521981 /nfs/dbraw/zinc/52/19/81/977521981.db2.gz YDMUYBRFAAWXLF-LLVKDONJSA-N 0 0 260.290 -1.028 10 0 CAAERN COC[C@]1(C(=O)NCC2(C(=O)[O-])CC2)C[NH2+]CCO1 ZINC000710776403 977523585 /nfs/dbraw/zinc/52/35/85/977523585.db2.gz RILYGTQTBLPTFS-LBPRGKRZSA-N 0 0 272.301 -1.028 10 0 CAAERN NS(=O)(=O)CC[N@@H+]1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715834110 977791973 /nfs/dbraw/zinc/79/19/73/977791973.db2.gz FIQQSYCABIOJIQ-WCBMZHEXSA-N 0 0 278.330 -1.302 10 0 CAAERN NC(=O)NC(=O)C[N@@H+]1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715870103 977795424 /nfs/dbraw/zinc/79/54/24/977795424.db2.gz FUUQASCHUJNOCO-WRWORJQWSA-N 0 0 271.273 -1.396 10 0 CAAERN C[NH+](C)C[C@H](CO)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000716687668 977850914 /nfs/dbraw/zinc/85/09/14/977850914.db2.gz AUEZYFSEJNMMMD-HLTSFMKQSA-N 0 0 260.290 -1.343 10 0 CAAERN C[C@H]1CC[C@@H](C(=O)N2CCN(S(N)(=O)=O)CC2)O1 ZINC000087924077 230161347 /nfs/dbraw/zinc/16/13/47/230161347.db2.gz GHSLEIJASJDMAE-IUCAKERBSA-N 0 0 277.346 -1.098 10 0 CAAERN Nc1ccn([C@@H]2S[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 ZINC000000009083 230365659 /nfs/dbraw/zinc/36/56/59/230365659.db2.gz GAKJJSAXUFZQTL-PXBUCIJWSA-N 0 0 259.287 -1.846 10 0 CAAERN C[C@@H]1C(=O)NCCN1C[C@H](O)CN1CCCC1=O ZINC000111689039 230169474 /nfs/dbraw/zinc/16/94/74/230169474.db2.gz KTNDRVDPGDOIKF-ZJUUUORDSA-N 0 0 255.318 -1.210 10 0 CAAERN O=c1[nH]cnc2c1ncn2CC[NH2+]CC[P@](=O)([O-])O ZINC000095576555 185010869 /nfs/dbraw/zinc/01/08/69/185010869.db2.gz MCWCLJYOACGIMI-UHFFFAOYSA-N 0 0 287.216 -1.113 10 0 CAAERN CN(C(=O)[C@@H]([NH3+])CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000082572090 178109724 /nfs/dbraw/zinc/10/97/24/178109724.db2.gz VTKRICHRTAYVMS-RQJHMYQMSA-N 0 0 264.303 -1.566 10 0 CAAERN CN(C(=O)[C@H]([NH3+])CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000082572088 178109999 /nfs/dbraw/zinc/10/99/99/178109999.db2.gz VTKRICHRTAYVMS-RNFRBKRXSA-N 0 0 264.303 -1.566 10 0 CAAERN NC(=O)c1cc(N)cc(C(=O)NC[C@@H](O)CO)c1 ZINC000095931911 185032508 /nfs/dbraw/zinc/03/25/08/185032508.db2.gz FUCJOJDLLQGJAY-SECBINFHSA-N 0 0 253.258 -1.549 10 0 CAAERN O=C(CN1C[C@H](O)C[C@@H]1CO)NC[C@@H]1CCCO1 ZINC000184730555 230202116 /nfs/dbraw/zinc/20/21/16/230202116.db2.gz UZKOKZSSVXMWMA-MXWKQRLJSA-N 0 0 258.318 -1.291 10 0 CAAERN C[C@H]1C(=O)NCCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000189279517 230203597 /nfs/dbraw/zinc/20/35/97/230203597.db2.gz GKGFHAQKXIEJTI-QWRGUYRKSA-N 0 0 296.371 -1.079 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)N1CCNC(=O)C1 ZINC000189301081 230205369 /nfs/dbraw/zinc/20/53/69/230205369.db2.gz NAHGYMWPAAQCCA-SECBINFHSA-N 0 0 268.317 -1.845 10 0 CAAERN CCS(=O)(=O)CC(=O)NC[C@H]1CN(C)CCO1 ZINC000194604179 230209436 /nfs/dbraw/zinc/20/94/36/230209436.db2.gz RGGLJPVQCDTGME-VIFPVBQESA-N 0 0 264.347 -1.132 10 0 CAAERN Cn1ncc(C(=O)N2CCN(CCO)CC2)c1N ZINC000082698584 178198575 /nfs/dbraw/zinc/19/85/75/178198575.db2.gz DRTJIYXOENPWSP-UHFFFAOYSA-N 0 0 253.306 -1.248 10 0 CAAERN C[C@H]1C(=O)NCCCN1C[C@@H](O)CN1CCOCC1 ZINC000249057364 230218549 /nfs/dbraw/zinc/21/85/49/230218549.db2.gz PBLWPYNUUWODJZ-RYUDHWBXSA-N 0 0 271.361 -1.110 10 0 CAAERN CCS(=O)(=O)CCNC(=O)[C@H]1NCCO[C@@H]1C ZINC000261947792 230220834 /nfs/dbraw/zinc/22/08/34/230220834.db2.gz NUQBQYOXMHVTEH-BDAKNGLRSA-N 0 0 264.347 -1.086 10 0 CAAERN CCS(=O)(=O)N(C)CCCNC(=O)[C@H]1COCCN1 ZINC000262606563 230231701 /nfs/dbraw/zinc/23/17/01/230231701.db2.gz BMAXHMXVQRBYMO-SNVBAGLBSA-N 0 0 293.389 -1.237 10 0 CAAERN COCCCS(=O)(=O)N1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000262526820 230228065 /nfs/dbraw/zinc/22/80/65/230228065.db2.gz HBSXYUKXXJRVHQ-JTQLQIEISA-N 0 0 293.389 -1.156 10 0 CAAERN NC(=O)[C@]1(O)CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000336811355 230236112 /nfs/dbraw/zinc/23/61/12/230236112.db2.gz MNOMBMUFVHWPND-JTQLQIEISA-N 0 0 293.345 -2.124 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000336811356 230234532 /nfs/dbraw/zinc/23/45/32/230234532.db2.gz MNOMBMUFVHWPND-SNVBAGLBSA-N 0 0 293.345 -2.124 10 0 CAAERN O=S(=O)(N1C[C@H](F)C[C@H]1CO)N1CCOCC1 ZINC000444277491 230335469 /nfs/dbraw/zinc/33/54/69/230335469.db2.gz AHEYBYIGLBUJMQ-BDAKNGLRSA-N 0 0 268.310 -1.032 10 0 CAAERN CC[C@@H](NC(=O)[C@@H]1COCCN1)C(=O)N1CCOCC1 ZINC000262618336 529656424 /nfs/dbraw/zinc/65/64/24/529656424.db2.gz DZYMXPWVMHZGND-MNOVXSKESA-N 0 0 285.344 -1.272 10 0 CAAERN CN1CCO[C@@H](CNC(=O)[C@H]2CCNC(=O)C2)C1 ZINC000245757651 529783919 /nfs/dbraw/zinc/78/39/19/529783919.db2.gz FMLDJMBRLMAVFW-UWVGGRQHSA-N 0 0 255.318 -1.041 10 0 CAAERN CN1CCO[C@@H]2CN(CCNS(C)(=O)=O)C[C@H]21 ZINC000352066564 529786499 /nfs/dbraw/zinc/78/64/99/529786499.db2.gz ABPSVQOHUBKEBP-NXEZZACHSA-N 0 0 263.363 -1.450 10 0 CAAERN CN1CCO[C@H](CNC(=O)[C@H]2CCNC(=O)C2)C1 ZINC000245757652 529789586 /nfs/dbraw/zinc/78/95/86/529789586.db2.gz FMLDJMBRLMAVFW-VHSXEESVSA-N 0 0 255.318 -1.041 10 0 CAAERN CN1C[C@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000090698853 529824648 /nfs/dbraw/zinc/82/46/48/529824648.db2.gz UVBYMINDTLKFND-MNOVXSKESA-N 0 0 266.345 -1.419 10 0 CAAERN CN(CC(=O)N1C[C@H](F)C[C@H]1CO)S(C)(=O)=O ZINC000444573702 529829884 /nfs/dbraw/zinc/82/98/84/529829884.db2.gz FUXRVPXNDKKIJQ-SFYZADRCSA-N 0 0 268.310 -1.191 10 0 CAAERN CN(CC(=O)N1C[C@@H](F)C[C@@H]1CO)S(C)(=O)=O ZINC000444573701 529830121 /nfs/dbraw/zinc/83/01/21/529830121.db2.gz FUXRVPXNDKKIJQ-JGVFFNPUSA-N 0 0 268.310 -1.191 10 0 CAAERN CNC(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370429 529862963 /nfs/dbraw/zinc/86/29/63/529862963.db2.gz VCVKTXLVVFCFAB-SNVBAGLBSA-N 0 0 270.333 -2.135 10 0 CAAERN CNC(=O)NC(=O)[C@@H](C)N1CCCN(C)C(=O)C1 ZINC000191147260 529880261 /nfs/dbraw/zinc/88/02/61/529880261.db2.gz QADZLJUUVXDMHP-MRVPVSSYSA-N 0 0 256.306 -1.005 10 0 CAAERN CNC(=O)[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(C)C ZINC000178720008 529919078 /nfs/dbraw/zinc/91/90/78/529919078.db2.gz BTROVWSBHFHFFE-LLVKDONJSA-N 0 0 296.327 -1.566 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)CC[S@@](C)=O)CCO1 ZINC000183563020 529907440 /nfs/dbraw/zinc/90/74/40/529907440.db2.gz NEUGUCJWTWLONH-WNWIJWBNSA-N 0 0 262.331 -1.272 10 0 CAAERN CN(CCN1CCOCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000171419223 529911438 /nfs/dbraw/zinc/91/14/38/529911438.db2.gz BCDNAOFXJDTEFK-SNVBAGLBSA-N 0 0 255.318 -1.087 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)CN1CN=NC1=O ZINC000333027122 529923261 /nfs/dbraw/zinc/92/32/61/529923261.db2.gz GOUYQTWTGOQKLP-SSDOTTSWSA-N 0 0 253.262 -1.279 10 0 CAAERN CN1C(=O)CC[C@@H](NC(=O)[C@@H]2CCCC(=O)N2)C1=O ZINC000333414914 530040900 /nfs/dbraw/zinc/04/09/00/530040900.db2.gz HWJGUFQBHHKBJW-JGVFFNPUSA-N 0 0 267.285 -1.081 10 0 CAAERN CN1C(=O)CC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1=O ZINC000134921136 530040928 /nfs/dbraw/zinc/04/09/28/530040928.db2.gz SSKYICKSZCXFOB-RNFRBKRXSA-N 0 0 253.258 -1.614 10 0 CAAERN CN1CC(=O)N(CC(=O)N2C[C@@H](F)C[C@@H]2CO)C1=O ZINC000444582451 530046688 /nfs/dbraw/zinc/04/66/88/530046688.db2.gz YWOOIYDDCHETGR-JGVFFNPUSA-N 0 0 273.264 -1.188 10 0 CAAERN CN1CCCN(C(=O)C2=NNC(=O)CC2)CC1=O ZINC000189780612 530053207 /nfs/dbraw/zinc/05/32/07/530053207.db2.gz DITNUYVLLMGIDG-UHFFFAOYSA-N 0 0 252.274 -1.057 10 0 CAAERN CN1CCN(C(=O)CCNC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000194524435 530067512 /nfs/dbraw/zinc/06/75/12/530067512.db2.gz XZEKSZKQIPZQHR-JTQLQIEISA-N 0 0 282.344 -1.597 10 0 CAAERN CN1CCN(C(=O)CCNC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000194524423 530067568 /nfs/dbraw/zinc/06/75/68/530067568.db2.gz XZEKSZKQIPZQHR-SNVBAGLBSA-N 0 0 282.344 -1.597 10 0 CAAERN CN1CCN(C(=O)CCNC(=O)[C@H]2COCCN2)CC1 ZINC000178699507 530067652 /nfs/dbraw/zinc/06/76/52/530067652.db2.gz NUPMXQDPSODNMJ-LLVKDONJSA-N 0 0 284.360 -1.745 10 0 CAAERN CN1CCN(CC(=O)N[C@@H]2CCC(=O)NC2)CC1=O ZINC000333316469 530071673 /nfs/dbraw/zinc/07/16/73/530071673.db2.gz WFDLLMQFWQQWFL-SECBINFHSA-N 0 0 268.317 -1.845 10 0 CAAERN CN1CCN(CC(=O)N[C@@H]2CCCNC2=O)CC1=O ZINC000333190907 530071675 /nfs/dbraw/zinc/07/16/75/530071675.db2.gz VVEKJPJZLARCJS-SECBINFHSA-N 0 0 268.317 -1.845 10 0 CAAERN NC(=O)CC[C@@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000100771031 571813696 /nfs/dbraw/zinc/81/36/96/571813696.db2.gz BCLVLAZXTOULCD-QYNIQEEDSA-N 0 0 259.262 -2.456 10 0 endogenous,in-vitro CAAERN NC(=O)c1ncn(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c1N ZINC000306146095 201846112 /nfs/dbraw/zinc/84/61/12/201846112.db2.gz AVVSLVCXGPWAQN-HJGQOHIQSA-N 0 0 274.233 -3.568 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1 ZINC000100074269 185703951 /nfs/dbraw/zinc/70/39/51/185703951.db2.gz WYAUCALSJXKRMX-VVDAHLMJSA-N 0 0 282.256 -2.367 10 0 CAAERN O=Cc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1 ZINC000034051450 290807474 /nfs/dbraw/zinc/80/74/74/290807474.db2.gz NXMDETQZWAXQAU-ZIQFBCGOSA-N 0 0 288.252 -1.591 10 0 biogenic,in-vitro CAAERN NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(N)cc(N)c1 ZINC000103475825 185843213 /nfs/dbraw/zinc/84/32/13/185843213.db2.gz WMJACKAVFCDAFB-UWVGGRQHSA-N 0 0 264.285 -1.088 10 0 CAAERN COc1nc(NCCS(N)(=O)=O)nc(OC)c1N ZINC000090555714 180003426 /nfs/dbraw/zinc/00/34/26/180003426.db2.gz SKGDFYLUVPPSDT-UHFFFAOYSA-N 0 0 277.306 -1.224 10 0 CAAERN [NH3+]CC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)[O-] ZINC000090697401 180026884 /nfs/dbraw/zinc/02/68/84/180026884.db2.gz VIUFWGFXAWNZQZ-YFKPBYRVSA-N 0 0 276.249 -4.261 10 0 CAAERN [NH3+]CC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)[O-] ZINC000090697407 180027310 /nfs/dbraw/zinc/02/73/10/180027310.db2.gz RGJOSPLSRMGJMV-YFKPBYRVSA-N 0 0 276.249 -4.261 10 0 CAAERN NC(=O)C[C@H](N)C(=O)NCCOCC(F)(F)F ZINC000104440313 186002993 /nfs/dbraw/zinc/00/29/93/186002993.db2.gz HFMZPWUIRRUCAJ-YFKPBYRVSA-N 0 0 257.212 -1.116 10 0 CAAERN C[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-] ZINC000015219685 299201948 /nfs/dbraw/zinc/20/19/48/299201948.db2.gz XMSWOFBDXIPAAF-KXQHVCLCSA-N 0 0 272.261 -2.939 10 0 CAAERN Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000078216566 545591780 /nfs/dbraw/zinc/59/17/80/545591780.db2.gz UTAIYTHAJQNQDW-XJCFNFQFSA-N 0 0 297.271 -2.676 10 0 CAAERN CN1CCO[C@H]2CN(C(=O)C(=O)NC3CC3)C[C@H]21 ZINC000349266948 283031625 /nfs/dbraw/zinc/03/16/25/283031625.db2.gz MCEYTXHVQJJORA-ZJUUUORDSA-N 0 0 253.302 -1.194 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000022054071 304046345 /nfs/dbraw/zinc/04/63/45/304046345.db2.gz KTNVTDIFZTZBJY-FSZOTQKASA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN C[C@@H](CNC(=O)N1C[C@@H](O)C[C@H]1CO)N1CCOCC1 ZINC000408347808 295955355 /nfs/dbraw/zinc/95/53/55/295955355.db2.gz WSRCAYMJADHPTB-SRVKXCTJSA-N 0 0 287.360 -1.156 10 0 CAAERN CNC(=O)NC(=O)CN1CC[C@H](N2CCOCC2)C1 ZINC000173931917 283355926 /nfs/dbraw/zinc/35/59/26/283355926.db2.gz CWEDKJAIOPWJOX-JTQLQIEISA-N 0 0 270.333 -1.152 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1 ZINC000408061926 283369786 /nfs/dbraw/zinc/36/97/86/283369786.db2.gz XPZSKPFIYXAJDQ-ZJUUUORDSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000356941243 299337552 /nfs/dbraw/zinc/33/75/52/299337552.db2.gz VMXBHYHVPYOUPV-LPEHRKFASA-N 0 0 291.373 -1.535 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@@H]2CC(=O)N(C)C2)C1 ZINC000284537032 294599623 /nfs/dbraw/zinc/59/96/23/294599623.db2.gz HKPKXRZPVRSSFR-VGMNWLOBSA-N 0 0 269.301 -1.434 10 0 CAAERN OC[C@@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000002558637 372750712 /nfs/dbraw/zinc/75/07/12/372750712.db2.gz NEZJDVYDSZTRFS-PREPNJAASA-N 0 0 256.254 -1.135 10 0 CAAERN CO[C@H]1CN(CCNS(C)(=O)=O)C[C@@H]1OC ZINC000407948362 372759301 /nfs/dbraw/zinc/75/93/01/372759301.db2.gz IAXRZHAROOPOHY-IUCAKERBSA-N 0 0 252.336 -1.119 10 0 CAAERN NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000001865839 372759387 /nfs/dbraw/zinc/75/93/87/372759387.db2.gz FVRDYQYEVDDKCR-MVIOUDGNSA-N 0 0 260.271 -1.604 10 0 CAAERN C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002560938 372761210 /nfs/dbraw/zinc/76/12/10/372761210.db2.gz UOSWCIDSPAXVAJ-ACZMJKKPSA-N 0 0 288.304 -2.456 10 0 CAAERN Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000012360718 372788071 /nfs/dbraw/zinc/78/80/71/372788071.db2.gz HBUBKKRHXORPQB-WUZBBMAGSA-N 0 0 285.235 -1.841 10 0 CAAERN CO[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO ZINC000013517352 372789294 /nfs/dbraw/zinc/78/92/94/372789294.db2.gz RZJCFLSPBDUNDH-ZOQUXTDFSA-N 0 0 257.246 -1.909 10 0 CAAERN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NO)[C@H](O)[C@@H]1O ZINC000013516448 372790425 /nfs/dbraw/zinc/79/04/25/372790425.db2.gz QROZCFCNYCVEDO-KQYNXXCUSA-N 0 0 283.244 -1.761 10 0 CAAERN OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000015206493 372791641 /nfs/dbraw/zinc/79/16/41/372791641.db2.gz NEZJDVYDSZTRFS-ROHXPCBUSA-N 0 0 256.254 -1.135 10 0 CAAERN Nc1nc2n(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000017130234 372794397 /nfs/dbraw/zinc/79/43/97/372794397.db2.gz ZQUTYCUKRGSIGL-MVIOUDGNSA-N 0 0 283.244 -2.915 10 0 in-vitro CAAERN NC(=O)c1nn(COCCO)c2ncnc(N)c12 ZINC000003590175 372766282 /nfs/dbraw/zinc/76/62/82/372766282.db2.gz NMZGBZABPKSEDU-UHFFFAOYSA-N 0 0 252.234 -1.526 10 0 CAAERN CC(C)[C@@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000003792009 372766485 /nfs/dbraw/zinc/76/64/85/372766485.db2.gz LXTJQOKOTMRERV-LPZLMQDUSA-N 0 0 279.289 -2.513 10 0 in-vitro CAAERN COC(=N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000005996704 372776266 /nfs/dbraw/zinc/77/62/66/372776266.db2.gz NQLCRNIYNCQQET-MWKIOEHESA-N 0 0 258.234 -2.139 10 0 CAAERN O=C(CCCN1CCCC1=O)N[C@@H]1COC[C@@H](O)[C@H]1O ZINC000643585179 372776591 /nfs/dbraw/zinc/77/65/91/372776591.db2.gz PVLPZEMRJVIFHL-BREBYQMCSA-N 0 0 286.328 -1.374 10 0 CAAERN CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2cnnn2)[C@@H]1OC ZINC000643586293 372777061 /nfs/dbraw/zinc/77/70/61/372777061.db2.gz VURZFSMXXDMMIK-KKZNHRDASA-N 0 0 285.304 -1.440 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2CNC(=O)C2)[C@@H]1C(N)=O ZINC000285610613 372777402 /nfs/dbraw/zinc/77/74/02/372777402.db2.gz VAURHGDAOFNMKB-BHNWBGBOSA-N 0 0 255.274 -1.776 10 0 CAAERN Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](O)[C@@H](CO)O1 ZINC000149618483 372778430 /nfs/dbraw/zinc/77/84/30/372778430.db2.gz JAWJXZCSRYKRQG-SZACMFPPSA-N 0 0 281.272 -1.590 10 0 CAAERN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000226573412 372784224 /nfs/dbraw/zinc/78/42/24/372784224.db2.gz RVTNQAUOJCPKDU-RNJXMRFFSA-N 0 0 256.258 -1.743 10 0 CAAERN O=C1NC(=O)[C@@H]2[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@H]12 ZINC000011592502 372784910 /nfs/dbraw/zinc/78/49/10/372784910.db2.gz DRCJGCOYHLTVNR-YTAQVTJYSA-N 0 0 272.260 -1.174 10 0 CAAERN C[C@H]1[C@@]2(O)c3no[n+]([O-])c3CCC2=[N+]([O-])[C@]1(C)N ZINC000019321611 372796677 /nfs/dbraw/zinc/79/66/77/372796677.db2.gz QLUCCJIGPHMXHF-BDGWPESGSA-N 0 0 254.246 -1.282 10 0 CAAERN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](CF)[C@H]2O)c(=O)[nH]1 ZINC000116973558 372797725 /nfs/dbraw/zinc/79/77/25/372797725.db2.gz MWFPMKWDZMSHHG-QYYRPYCUSA-N 0 0 299.262 -1.462 10 0 CAAERN O=C(N[C@H]1CCS(=O)(=O)C1)OCCOCCO ZINC000040168484 372798402 /nfs/dbraw/zinc/79/84/02/372798402.db2.gz MTCLYGOODOMCLN-QMMMGPOBSA-N 0 0 267.303 -1.091 10 0 CAAERN O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000018123143 372798637 /nfs/dbraw/zinc/79/86/37/372798637.db2.gz UGQMRVRMYYASKQ-KMPDEGCQSA-N 0 0 268.229 -2.269 10 0 endogenous,in-man CAAERN CC(=O)OCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000584881624 372802135 /nfs/dbraw/zinc/80/21/35/372802135.db2.gz XQCLHIQWVVLUFT-RQJHMYQMSA-N 0 0 251.260 -2.176 10 0 CAAERN CC(=O)OCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000584881621 372802945 /nfs/dbraw/zinc/80/29/45/372802945.db2.gz XQCLHIQWVVLUFT-BQBZGAKWSA-N 0 0 251.260 -2.176 10 0 CAAERN CC(=O)OCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O ZINC000584881622 372803255 /nfs/dbraw/zinc/80/32/55/372803255.db2.gz XQCLHIQWVVLUFT-NKWVEPMBSA-N 0 0 251.260 -2.176 10 0 CAAERN NC(=O)c1cc(NC[C@H](O)C(N)=O)nc(Cl)n1 ZINC000142501968 372804928 /nfs/dbraw/zinc/80/49/28/372804928.db2.gz UQLQZMTXXCCZDT-BYPYZUCNSA-N 0 0 259.653 -1.513 10 0 CAAERN Nc1nc2ncc([C@H](O)[C@@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 ZINC000014420544 372805259 /nfs/dbraw/zinc/80/52/59/372805259.db2.gz MOZNRKVCZZBIHM-QTSITTDLSA-N 0 0 283.244 -2.957 10 0 CAAERN O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCNC(=S)[S-])C1 ZINC000033351161 372812026 /nfs/dbraw/zinc/81/20/26/372812026.db2.gz JKAVFSINVNGGAY-WDSKDSINSA-N 0 0 270.401 -1.462 10 0 CAAERN O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1 ZINC000034187835 372813848 /nfs/dbraw/zinc/81/38/48/372813848.db2.gz FIRDBEQIJQERSE-JHYUDYDFSA-N 0 0 264.184 -1.578 10 0 world CAAERN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CO)O[C@@H]2n1cnc(C(N)=O)n1 ZINC000034175385 372814990 /nfs/dbraw/zinc/81/49/90/372814990.db2.gz GFAYNBSWGHNOGJ-LGVNZDMBSA-N 0 0 284.272 -1.213 10 0 in-vitro CAAERN Nc1nc2n(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000034081187 372815294 /nfs/dbraw/zinc/81/52/94/372815294.db2.gz ZQUTYCUKRGSIGL-DBRKOABJSA-N 0 0 283.244 -2.915 10 0 CAAERN [NH3+][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O ZINC000044608624 372831749 /nfs/dbraw/zinc/83/17/49/372831749.db2.gz MTDHILKWIRSIHB-VFUOTHLCSA-N 0 0 259.236 -3.428 10 0 CAAERN CS(=O)(=O)[C@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616657533 372834381 /nfs/dbraw/zinc/83/43/81/372834381.db2.gz CPCLMQWISMWGHT-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN NS(=O)(=O)[C@H]1Cc2ccccc2N(S(N)(=O)=O)C1 ZINC000616689206 372837293 /nfs/dbraw/zinc/83/72/93/372837293.db2.gz AOTBJHVRXHYCRW-QMMMGPOBSA-N 0 0 291.354 -1.090 10 0 CAAERN OC[C@H]1O[C@@H](NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000048520917 372841502 /nfs/dbraw/zinc/84/15/02/372841502.db2.gz JMAHBQWKTCJRGQ-UJPOAAIJSA-N 0 0 269.297 -1.424 10 0 CAAERN NOCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000205633524 372847682 /nfs/dbraw/zinc/84/76/82/372847682.db2.gz ZIYBHLXRKKJRLS-ZOQUXTDFSA-N 0 0 289.244 -2.980 10 0 CAAERN C[C@@H]1CC[C@@H](C(=O)N2CCN(S(N)(=O)=O)CC2)O1 ZINC000087924076 372849311 /nfs/dbraw/zinc/84/93/11/372849311.db2.gz GHSLEIJASJDMAE-BDAKNGLRSA-N 0 0 277.346 -1.098 10 0 CAAERN Cn1ccc(C(=O)N2CCOC[C@@H]2C(N)=O)cc1=O ZINC000091780026 372867495 /nfs/dbraw/zinc/86/74/95/372867495.db2.gz BYUCSVKSWHFXLE-SECBINFHSA-N 0 0 265.269 -1.288 10 0 CAAERN C[C@@H]1CN(C(=O)N2CCS(=O)(=O)CC2)C[C@H]1C(N)=O ZINC000408030988 372868079 /nfs/dbraw/zinc/86/80/79/372868079.db2.gz PCFDETJZXSNEFX-RKDXNWHRSA-N 0 0 289.357 -1.110 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H](C(N)=O)O1 ZINC000625736175 372871219 /nfs/dbraw/zinc/87/12/19/372871219.db2.gz FGAOQDDBYBHYKK-DTWKUNHWSA-N 0 0 284.316 -2.481 10 0 CAAERN Cc1cn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000025964204 372873240 /nfs/dbraw/zinc/87/32/40/372873240.db2.gz IETUTDWZXUFCPZ-XLPZGREQSA-N 0 0 287.228 -1.298 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O ZINC000043771786 372877970 /nfs/dbraw/zinc/87/79/70/372877970.db2.gz LOAIYNPYHNWHGS-JXOAFFINSA-N 0 0 276.220 -2.059 10 0 CAAERN Cc1cc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=O)nc2[nH]1 ZINC000043771843 372878056 /nfs/dbraw/zinc/87/80/56/372878056.db2.gz GCNYJWODKQPZDE-UYAYMFIHSA-N 0 0 281.268 -1.355 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1=O)[C@H](O)[C@H]2O ZINC000043771728 372878349 /nfs/dbraw/zinc/87/83/49/372878349.db2.gz VQLOZIZHZBWZMR-INQQBGIUSA-N 0 0 263.213 -1.776 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)CS(C)(=O)=O)C[C@@H]1C ZINC000408110457 372878956 /nfs/dbraw/zinc/87/89/56/372878956.db2.gz QHGRIURAZWFQDX-UWVGGRQHSA-N 0 0 278.374 -1.056 10 0 CAAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000393427411 372860980 /nfs/dbraw/zinc/86/09/80/372860980.db2.gz NVZZSPMOEVXOJF-XVMARJQXSA-N 0 0 268.273 -1.632 10 0 CAAERN Nc1ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2F)c(=O)n1 ZINC000219756143 372889565 /nfs/dbraw/zinc/88/95/65/372889565.db2.gz MAPAFPYMFFSZJM-JVZYCSMKSA-N 0 0 263.200 -1.289 10 0 CAAERN C[C@H](O)[C@H]1O[C@H](n2c(=O)cc[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000095933133 372891730 /nfs/dbraw/zinc/89/17/30/372891730.db2.gz APXODBGQMDSNDW-NHCLZDBUSA-N 0 0 258.230 -2.463 10 0 CAAERN COC(OC)[C@H]1OC[C@@H](n2ccc(N)nc2=O)[C@@H]1O ZINC000096330653 372892069 /nfs/dbraw/zinc/89/20/69/372892069.db2.gz UKNURFWUZPWEDE-YEPSODPASA-N 0 0 271.273 -1.255 10 0 CAAERN Cc1cn([C@H]2CO[C@H](CCO)[C@H]2O)c(=O)[nH]c1=O ZINC000096330835 372892868 /nfs/dbraw/zinc/89/28/68/372892868.db2.gz RIEJGZHRRQXSSD-YIZRAAEISA-N 0 0 256.258 -1.472 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1 ZINC000100074272 372898242 /nfs/dbraw/zinc/89/82/42/372898242.db2.gz WYAUCALSJXKRMX-ZZAHNCHSSA-N 0 0 282.256 -2.367 10 0 CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)c3N)[C@H]2O1 ZINC000103529430 372900084 /nfs/dbraw/zinc/90/00/84/372900084.db2.gz HUTXHGRHFXEXPQ-ICQCTTRCSA-N 0 0 298.299 -1.026 10 0 in-vitro CAAERN CS(=O)(=O)N1CC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000400217811 372900426 /nfs/dbraw/zinc/90/04/26/372900426.db2.gz HJOIPRCSMAZWAX-JGVFFNPUSA-N 0 0 275.330 -1.727 10 0 CAAERN CS(=O)(=O)N1CC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000400217804 372900829 /nfs/dbraw/zinc/90/08/29/372900829.db2.gz HJOIPRCSMAZWAX-HTQZYQBOSA-N 0 0 275.330 -1.727 10 0 CAAERN C[C@@H](O[C@H]1[C@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000071756471 372900923 /nfs/dbraw/zinc/90/09/23/372900923.db2.gz MSFSPUZXLOGKHJ-DIHXXKPSSA-N 0 0 251.235 -2.758 10 0 CAAERN C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000091364295 372887209 /nfs/dbraw/zinc/88/72/09/372887209.db2.gz NYPIRLYMDJMKGW-UZRKRJFESA-N 0 0 259.237 -1.196 10 0 CAAERN CC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCNC2=O)C1=O ZINC000622901221 372902948 /nfs/dbraw/zinc/90/29/48/372902948.db2.gz XZIJWGIROACQKB-JMCQJSRRSA-N 0 0 282.300 -1.288 10 0 CAAERN CCN1C[C@H](C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)CC1=O ZINC000084795902 372903347 /nfs/dbraw/zinc/90/33/47/372903347.db2.gz SFDIEMWIHGJKIQ-AMIZOPFISA-N 0 0 294.311 -1.335 10 0 CAAERN CC[C@H]1C(=O)NCCN1C(=O)C1=NNC(=O)CC1 ZINC000110684532 372904892 /nfs/dbraw/zinc/90/48/92/372904892.db2.gz FECHKDSUAPQNIG-QMMMGPOBSA-N 0 0 252.274 -1.011 10 0 CAAERN O[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@H](O)[C@@H]1O ZINC000044168159 372908597 /nfs/dbraw/zinc/90/85/97/372908597.db2.gz SOONKKMMJCQOLI-FSKPYACHSA-N 0 0 260.286 -1.112 10 0 CAAERN [NH3+][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)[O-] ZINC000396028985 372908891 /nfs/dbraw/zinc/90/88/91/372908891.db2.gz UZUBNIPDAIVWIE-MDMQIMBFSA-N 0 0 259.236 -3.428 10 0 CAAERN NC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000396030366 372908980 /nfs/dbraw/zinc/90/89/80/372908980.db2.gz YMJWCYLPMHAALV-DGPNFKTASA-N 0 0 253.280 -3.876 10 0 CAAERN C[C@]1(O)[C@H](n2cnc3c2ncnc3N)O[C@H](CO)[C@@H]1O ZINC000028222561 372909920 /nfs/dbraw/zinc/90/99/20/372909920.db2.gz PASOFFRBGIVJET-ZGUVBZSNSA-N 0 0 281.272 -1.590 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O ZINC000396177699 372912195 /nfs/dbraw/zinc/91/21/95/372912195.db2.gz MYEUFSLWFIOAGY-ROHXPCBUSA-N 0 0 284.264 -1.470 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000396177698 372912823 /nfs/dbraw/zinc/91/28/23/372912823.db2.gz MYEUFSLWFIOAGY-HGCLJGPKSA-N 0 0 284.264 -1.470 10 0 CAAERN O=C(CNC(=O)[C@@H]1C[NH2+]CCOC1)N1CCOCC1 ZINC000643778444 372915614 /nfs/dbraw/zinc/91/56/14/372915614.db2.gz BDLXIMOQFIHXTL-SNVBAGLBSA-N 0 0 271.317 -1.803 10 0 CAAERN COC(=O)CN(CC(=O)OC)C(=O)[C@@H]1CNC(=O)C1 ZINC000113709915 372915896 /nfs/dbraw/zinc/91/58/96/372915896.db2.gz DBUFWJYYWOUGRR-ZETCQYMHSA-N 0 0 272.257 -1.703 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCCNC1=O ZINC000050635461 372919114 /nfs/dbraw/zinc/91/91/14/372919114.db2.gz KRQXMEXWDIOFDF-SECBINFHSA-N 0 0 289.295 -1.109 10 0 CAAERN O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCNC(=S)[S-])C1 ZINC000033671873 372928266 /nfs/dbraw/zinc/92/82/66/372928266.db2.gz JKAVFSINVNGGAY-PHDIDXHHSA-N 0 0 270.401 -1.462 10 0 CAAERN COC(=O)[C@H]1CNC(=O)CN1C(=O)[C@H]1CCC(=O)N1C ZINC000408268797 372930953 /nfs/dbraw/zinc/93/09/53/372930953.db2.gz OWMYFIMNLKBDTG-HTQZYQBOSA-N 0 0 283.284 -1.893 10 0 CAAERN C[C@@H]1CN(C(=O)CC[S@](C)=O)C[C@H](C(N)=O)O1 ZINC000154572378 372932642 /nfs/dbraw/zinc/93/26/42/372932642.db2.gz SWXPEPOHZDPJPR-GMJGCRJXSA-N 0 0 262.331 -1.144 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@H](C(N)=O)O2)C[C@@H]1C ZINC000408295705 372933370 /nfs/dbraw/zinc/93/33/70/372933370.db2.gz WELACVOFAIZMFN-YFKTTZPYSA-N 0 0 299.371 -1.067 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CC[C@H](C(N)=O)O2)C[C@H]1C ZINC000408295703 372933430 /nfs/dbraw/zinc/93/34/30/372933430.db2.gz WELACVOFAIZMFN-KXNHARMFSA-N 0 0 299.371 -1.067 10 0 CAAERN C[C@@H]1CN(C(=O)CC[S@@](C)=O)C[C@@H](C(N)=O)O1 ZINC000154572655 372934200 /nfs/dbraw/zinc/93/42/00/372934200.db2.gz SWXPEPOHZDPJPR-SNPJHEAGSA-N 0 0 262.331 -1.144 10 0 CAAERN O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1COCCN1 ZINC000158984338 372946827 /nfs/dbraw/zinc/94/68/27/372946827.db2.gz OJOIBZIHSQHHLL-PSASIEDQSA-N 0 0 253.302 -1.146 10 0 CAAERN CO[C@@]12C(=O)NC(=O)N(C)[C@@]1(OC)NC(=O)N2C ZINC000169430591 372959192 /nfs/dbraw/zinc/95/91/92/372959192.db2.gz WSCQBSHEYGLGJX-IUCAKERBSA-N 0 0 258.234 -1.534 10 0 CAAERN NC(=[NH2+])NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000138543369 372959300 /nfs/dbraw/zinc/95/93/00/372959300.db2.gz FJLHANWTCWHMPS-ZETCQYMHSA-N 0 0 268.277 -1.815 10 0 CAAERN CO[C@@]12NC(=O)N(C)[C@@]1(OC)C(=O)NC(=O)N2C ZINC000169430563 372959448 /nfs/dbraw/zinc/95/94/48/372959448.db2.gz WSCQBSHEYGLGJX-RKDXNWHRSA-N 0 0 258.234 -1.534 10 0 CAAERN CC(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000135842057 372959876 /nfs/dbraw/zinc/95/98/76/372959876.db2.gz FGVDVJQZNYYWJO-QXFUBDJGSA-N 0 0 270.241 -1.252 10 0 CAAERN CC(=O)N[C@H](C(=O)N1CCC[C@@](O)(C(N)=O)C1)C(C)C ZINC000312521778 372960409 /nfs/dbraw/zinc/96/04/09/372960409.db2.gz UGNIYQZWROJDFT-GWCFXTLKSA-N 0 0 285.344 -1.014 10 0 CAAERN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1N ZINC000015265590 372964422 /nfs/dbraw/zinc/96/44/22/372964422.db2.gz PJBTXTKAGXQCNH-FJFJXFQQSA-N 0 0 298.259 -3.500 10 0 CAAERN COC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CBr ZINC000145481184 372964597 /nfs/dbraw/zinc/96/45/97/372964597.db2.gz SECYHYWUDZRDNQ-KCDKBNATSA-N 0 0 273.079 -2.002 10 0 CAAERN C[C@@H](Cc1ccccc1)NNC(=O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000095876716 372971526 /nfs/dbraw/zinc/97/15/26/372971526.db2.gz HLIKBRVWIWKURL-WKSBVSIWSA-N 0 0 298.339 -1.687 10 0 CAAERN C[C@@H]1CCN(CC(=O)N2CCNC(=O)C2)C[C@@H]1O ZINC000093345205 372955404 /nfs/dbraw/zinc/95/54/04/372955404.db2.gz ZPBGYGHIXPKBTG-ZJUUUORDSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@@H]1O[C@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@@H]1O ZINC000257495859 372956977 /nfs/dbraw/zinc/95/69/77/372956977.db2.gz NQHXKPPRDVOFFJ-RWVHOHMESA-N 0 0 257.242 -1.001 10 0 CAAERN CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H]([NH3+])[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000016123795 372997374 /nfs/dbraw/zinc/99/73/74/372997374.db2.gz OMVQZDUAKZZNEF-MXGCPANSSA-N 0 0 281.261 -3.395 10 0 CAAERN CN(C(=O)NC[C@H]1CN(C)CCO1)[C@H]1CCNC1=O ZINC000332757394 373006727 /nfs/dbraw/zinc/00/67/27/373006727.db2.gz UGIWSPZBGVGWHM-UWVGGRQHSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@H]1CCCN1S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000364217390 372982618 /nfs/dbraw/zinc/98/26/18/372982618.db2.gz NLHNMEUWXFBVTJ-DTWKUNHWSA-N 0 0 277.346 -1.098 10 0 CAAERN Cn1nnc(Br)c1S(=O)(=O)NN ZINC000236094480 372983243 /nfs/dbraw/zinc/98/32/43/372983243.db2.gz AUOKBHYCYKRWGI-UHFFFAOYSA-N 0 0 256.085 -1.270 10 0 CAAERN Cc1cc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(=O)nc2[nH]1 ZINC000043771842 372988113 /nfs/dbraw/zinc/98/81/13/372988113.db2.gz GCNYJWODKQPZDE-PKIKSRDPSA-N 0 0 281.268 -1.355 10 0 CAAERN C[C@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000059124787 373032506 /nfs/dbraw/zinc/03/25/06/373032506.db2.gz ZCVVFQXGFCOSOM-URJBTRRKSA-N 0 0 271.273 -1.481 10 0 CAAERN Cc1cn([C@]2(F)O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O ZINC000102280935 373035134 /nfs/dbraw/zinc/03/51/34/373035134.db2.gz SWDFANMUNOQQRP-DGAHNEANSA-N 0 0 296.201 -1.188 10 0 CAAERN CO[C@@]12NC(=O)N(C)[C@]1(OC)C(=O)NC(=O)N2C ZINC000167406768 373017685 /nfs/dbraw/zinc/01/76/85/373017685.db2.gz WSCQBSHEYGLGJX-DTWKUNHWSA-N 0 0 258.234 -1.534 10 0 CAAERN O[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169619327 373018647 /nfs/dbraw/zinc/01/86/47/373018647.db2.gz SOONKKMMJCQOLI-XBJGVBRDSA-N 0 0 260.286 -1.112 10 0 CAAERN CCN(CCCNC(=O)[C@H]1CNC(=O)C1)S(C)(=O)=O ZINC000110361386 373018858 /nfs/dbraw/zinc/01/88/58/373018858.db2.gz LSCFXIVUJPSHIX-SECBINFHSA-N 0 0 291.373 -1.090 10 0 CAAERN CCNC(=O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110359488 373019079 /nfs/dbraw/zinc/01/90/79/373019079.db2.gz VNMULEGYBXEELF-SNVBAGLBSA-N 0 0 282.344 -1.597 10 0 CAAERN Cn1cc(Cc2cn(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000169483173 373019090 /nfs/dbraw/zinc/01/90/90/373019090.db2.gz YXTZLZOZXDCNLL-UHFFFAOYSA-N 0 0 264.241 -1.949 10 0 CAAERN CO[C@H]1C[C@H](C(=O)N[C@H](C)CO)N(S(C)(=O)=O)C1 ZINC000365541043 373020100 /nfs/dbraw/zinc/02/01/00/373020100.db2.gz ZNMPOLVIVCXIRV-HRDYMLBCSA-N 0 0 280.346 -1.468 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCNC1=O ZINC000616965133 373049749 /nfs/dbraw/zinc/04/97/49/373049749.db2.gz WENDHFCEGCRDME-MRVPVSSYSA-N 0 0 275.268 -1.499 10 0 CAAERN C[C@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O ZINC000199120792 373060103 /nfs/dbraw/zinc/06/01/03/373060103.db2.gz SAHIJEYUSDHHGL-DPWWFHJDSA-N 0 0 275.236 -1.694 10 0 CAAERN CN1CCN(C(=O)CN2CCNC(=O)C2(C)C)CC1 ZINC000121084475 373045581 /nfs/dbraw/zinc/04/55/81/373045581.db2.gz RSVOQLMZMKLFRE-UHFFFAOYSA-N 0 0 268.361 -1.029 10 0 CAAERN C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(CO)[C@H]1O ZINC000209562220 373164906 /nfs/dbraw/zinc/16/49/06/373164906.db2.gz NVGHRKFZVNJJFZ-MVHNUAHISA-N 0 0 276.220 -2.165 10 0 CAAERN CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000048546911 373141387 /nfs/dbraw/zinc/14/13/87/373141387.db2.gz SZLLZMJNLVPHTC-CBLPJQPBSA-N 0 0 297.307 -1.130 10 0 CAAERN OC[C@H]1O[C@@H](O)[C@H](O)[C@](O)(Cc2ccccn2)[C@@H]1O ZINC000216082303 373214400 /nfs/dbraw/zinc/21/44/00/373214400.db2.gz QDMYSRPVSXRCDT-ZIQFBCGOSA-N 0 0 271.269 -2.214 10 0 CAAERN C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O ZINC000146955824 373216979 /nfs/dbraw/zinc/21/69/79/373216979.db2.gz GQSGNUQLGRWZDK-PKIKSRDPSA-N 0 0 269.232 -1.582 10 0 CAAERN O=C([N-][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F ZINC000010128350 373218769 /nfs/dbraw/zinc/21/87/69/373218769.db2.gz ZXNYUXIMAXVSFN-MDMQIMBFSA-N 0 0 275.179 -2.535 10 0 CAAERN COC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000313598946 373223450 /nfs/dbraw/zinc/22/34/50/373223450.db2.gz AUWBDOKQTCOJGW-SFYZADRCSA-N 0 0 283.284 -1.004 10 0 CAAERN O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000199305989 373177141 /nfs/dbraw/zinc/17/71/41/373177141.db2.gz PBGBADORVLQASN-DFPOFIQKSA-N 0 0 274.229 -3.491 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@@H]1CCOC[C@@H]1O ZINC000599493984 373178405 /nfs/dbraw/zinc/17/84/05/373178405.db2.gz WHEDERCZRVAMPJ-BDAKNGLRSA-N 0 0 296.345 -1.535 10 0 CAAERN [NH3+][C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000028631788 373224270 /nfs/dbraw/zinc/22/42/70/373224270.db2.gz XQJCEKXQUJQNNK-PBXRRBTRSA-N 0 0 279.249 -4.655 10 0 CAAERN CCCCNC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000199743184 373187841 /nfs/dbraw/zinc/18/78/41/373187841.db2.gz IWXSUVHSGAXQSB-HOTMZDKISA-N 0 0 278.305 -2.114 10 0 CAAERN CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000616583781 373191205 /nfs/dbraw/zinc/19/12/05/373191205.db2.gz VDOSYEAOEHMJQD-PZWNZHSQSA-N 0 0 277.317 -1.253 10 0 CAAERN CC(=O)OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N ZINC000616585043 373191216 /nfs/dbraw/zinc/19/12/16/373191216.db2.gz FQZGQCJTQWZSMO-IVZWLZJFSA-N 0 0 299.283 -1.228 10 0 CAAERN Nn1c(=O)c([C@H](O)[C@H](O)[C@@H](O)CO)n[nH]c1=S ZINC000221944111 373208872 /nfs/dbraw/zinc/20/88/72/373208872.db2.gz BYVIHUNGTIPUGO-RMXLIXJLSA-N 0 0 264.263 -3.238 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)NC[C@H]1CN(C)CCO1 ZINC000365264322 373227158 /nfs/dbraw/zinc/22/71/58/373227158.db2.gz JJYBDKYBKOUMGT-ZJUUUORDSA-N 0 0 293.389 -1.287 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1=O)[C@@H](O)[C@H]2O ZINC000043771729 373227476 /nfs/dbraw/zinc/22/74/76/373227476.db2.gz VQLOZIZHZBWZMR-GFJREVIJSA-N 0 0 263.213 -1.776 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)NC[C@@H]1CN(C)CCO1 ZINC000365264320 373227889 /nfs/dbraw/zinc/22/78/89/373227889.db2.gz JJYBDKYBKOUMGT-VHSXEESVSA-N 0 0 293.389 -1.287 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](O)C(=O)[C@](C)(O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000604933939 373231049 /nfs/dbraw/zinc/23/10/49/373231049.db2.gz PEEVOTZKPHAOIW-WNBQUBFESA-N 0 0 293.272 -3.758 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000617881134 373235522 /nfs/dbraw/zinc/23/55/22/373235522.db2.gz VCPRCCHNDRPYAY-GJMOJQLCSA-N 0 0 276.314 -1.949 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000617881133 373236613 /nfs/dbraw/zinc/23/66/13/373236613.db2.gz VCPRCCHNDRPYAY-BWZBUEFSSA-N 0 0 276.314 -1.949 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000617881135 373236991 /nfs/dbraw/zinc/23/69/91/373236991.db2.gz VCPRCCHNDRPYAY-XLPZGREQSA-N 0 0 276.314 -1.949 10 0 CAAERN [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OCc1ccccc1 ZINC000033619132 373246308 /nfs/dbraw/zinc/24/63/08/373246308.db2.gz ZLTAXQWRKKWROR-SJHCENCUSA-N 0 0 269.297 -1.031 10 0 in-vitro CAAERN COCCS(=O)(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000128848661 373290240 /nfs/dbraw/zinc/29/02/40/373290240.db2.gz BXGZYURHISHAFE-VHSXEESVSA-N 0 0 264.347 -1.023 10 0 CAAERN Nc1ncccc1[C@@H]1CNCCN1S(N)(=O)=O ZINC000616600179 373296356 /nfs/dbraw/zinc/29/63/56/373296356.db2.gz AHAGQHUQTAUCEF-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN NC(=O)c1ccc([C@@H]2CNCCN2S(N)(=O)=O)cc1 ZINC000616600224 373297004 /nfs/dbraw/zinc/29/70/04/373297004.db2.gz CBKOCNPYGODWPN-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000005954938 373329452 /nfs/dbraw/zinc/32/94/52/373329452.db2.gz SIXFVXJMCGPTRB-ZOLYEBIHSA-N 0 0 286.280 -1.126 10 0 CAAERN Nc1ncccc1[C@H]1CNCCN1S(N)(=O)=O ZINC000616635103 373310524 /nfs/dbraw/zinc/31/05/24/373310524.db2.gz AHAGQHUQTAUCEF-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN NC(=O)c1ccc([C@H]2CNCCN2S(N)(=O)=O)cc1 ZINC000616637778 373310648 /nfs/dbraw/zinc/31/06/48/373310648.db2.gz CBKOCNPYGODWPN-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN NS(=O)(=O)[C@H]1CCCCCN1S(N)(=O)=O ZINC000616625660 373311165 /nfs/dbraw/zinc/31/11/65/373311165.db2.gz USYAAAZGVXXRAK-LURJTMIESA-N 0 0 257.337 -1.320 10 0 CAAERN NC(=O)c1cccc([C@@H]2CN(S(N)(=O)=O)CCN2)c1 ZINC000616634948 373311744 /nfs/dbraw/zinc/31/17/44/373311744.db2.gz GCVDLHUFBWDJQG-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN Nc1cccc([C@@H]2CNCCN2S(N)(=O)=O)n1 ZINC000616639176 373312224 /nfs/dbraw/zinc/31/22/24/373312224.db2.gz PNXZNYDFCSDEEK-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN NC(=O)c1ccccc1[C@@H]1CNCCN1S(N)(=O)=O ZINC000616638007 373312376 /nfs/dbraw/zinc/31/23/76/373312376.db2.gz BVDAOIMKOOSWGN-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN NC(=O)c1ccc([C@H]2CN(S(N)(=O)=O)CCN2)cc1 ZINC000616654217 373313219 /nfs/dbraw/zinc/31/32/19/373313219.db2.gz OICJZFDHJROAQJ-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN NC(=O)c1cccc([C@H]2CN(S(N)(=O)=O)CCN2)c1 ZINC000616651038 373313372 /nfs/dbraw/zinc/31/33/72/373313372.db2.gz GCVDLHUFBWDJQG-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN NS(=O)(=O)[C@@H]1COCCCN1S(N)(=O)=O ZINC000616647935 373313620 /nfs/dbraw/zinc/31/36/20/373313620.db2.gz IHFZPNCEYLDREG-RXMQYKEDSA-N 0 0 259.309 -2.473 10 0 CAAERN CS(=O)(=O)N1CCCOC[C@@H]1S(N)(=O)=O ZINC000616646792 373313662 /nfs/dbraw/zinc/31/36/62/373313662.db2.gz BDOOXEUCCPUOTH-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN CCOC(=O)[C@@H]1CCOCCN1S(N)(=O)=O ZINC000616660612 373313721 /nfs/dbraw/zinc/31/37/21/373313721.db2.gz UZSGPPXZXXCSRN-ZETCQYMHSA-N 0 0 252.292 -1.156 10 0 CAAERN O=S1(=O)CC[C@H](N[C@H]2CS(=O)(=O)C[C@@H]2O)C1 ZINC000034738885 373314139 /nfs/dbraw/zinc/31/41/39/373314139.db2.gz GRTBOTLWGXONSB-FXQIFTODSA-N 0 0 269.344 -2.079 10 0 CAAERN NS(=O)(=O)[C@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663777 373315839 /nfs/dbraw/zinc/31/58/39/373315839.db2.gz NUSBEQHIUXYBIP-RXMQYKEDSA-N 0 0 259.309 -2.821 10 0 CAAERN CCOC(=O)[C@@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616665897 373315977 /nfs/dbraw/zinc/31/59/77/373315977.db2.gz BZBBZFYSCUKCRL-ZETCQYMHSA-N 0 0 252.292 -1.156 10 0 CAAERN CCOC(=O)[C@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616664858 373316667 /nfs/dbraw/zinc/31/66/67/373316667.db2.gz BZBBZFYSCUKCRL-SSDOTTSWSA-N 0 0 252.292 -1.156 10 0 CAAERN CS(=O)(=O)[C@@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616666660 373317323 /nfs/dbraw/zinc/31/73/23/373317323.db2.gz PQNDWIATXJMFKT-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN CS(=O)(=O)[C@H]1COCCN(S(C)(=O)=O)C1 ZINC000616663889 373317525 /nfs/dbraw/zinc/31/75/25/373317525.db2.gz QPTGUDICVHSRHR-SSDOTTSWSA-N 0 0 257.333 -1.309 10 0 CAAERN Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO ZINC000137116645 373322528 /nfs/dbraw/zinc/32/25/28/373322528.db2.gz HMUOMFLFUUHUPE-PRJMDXOYSA-N 0 0 257.246 -2.042 10 0 CAAERN Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1CO ZINC000137116601 373322841 /nfs/dbraw/zinc/32/28/41/373322841.db2.gz HMUOMFLFUUHUPE-RNJXMRFFSA-N 0 0 257.246 -2.042 10 0 CAAERN C[C@@H](C(=O)N1CCO[C@@H](CO)C1)N1CCNCC1=O ZINC000637987105 373366108 /nfs/dbraw/zinc/36/61/08/373366108.db2.gz ODOAHDMNIMLSRH-VHSXEESVSA-N 0 0 271.317 -1.974 10 0 CAAERN C[C@H](C(=O)NC[C@@H]1CN(C)CCO1)N1CCNCC1=O ZINC000638274432 373405113 /nfs/dbraw/zinc/40/51/13/373405113.db2.gz GCFVXVKRFPGIOY-GHMZBOCLSA-N 0 0 284.360 -1.747 10 0 CAAERN C[C@@H](C(=O)NC[C@H]1CN(C)CCO1)N1CCNCC1=O ZINC000638274436 373406790 /nfs/dbraw/zinc/40/67/90/373406790.db2.gz GCFVXVKRFPGIOY-QWRGUYRKSA-N 0 0 284.360 -1.747 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2CC(=O)N(C)C2)[C@@H]1C(N)=O ZINC000285238159 373390362 /nfs/dbraw/zinc/39/03/62/373390362.db2.gz GIFXSARPEXDRAG-WEDXCCLWSA-N 0 0 269.301 -1.434 10 0 CAAERN Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2[nH]1 ZINC000043771839 373462905 /nfs/dbraw/zinc/46/29/05/373462905.db2.gz GCNYJWODKQPZDE-TURQNECASA-N 0 0 281.268 -1.355 10 0 in-vitro CAAERN OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004350160 373499770 /nfs/dbraw/zinc/49/97/70/373499770.db2.gz NEZJDVYDSZTRFS-LZQZFOIKSA-N 0 0 256.254 -1.135 10 0 CAAERN O=c1ccn([C@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)[nH]1 ZINC000065740709 373504830 /nfs/dbraw/zinc/50/48/30/373504830.db2.gz FIRDBEQIJQERSE-PIYBLCFFSA-N 0 0 264.184 -1.578 10 0 in-vitro CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)[nH]c1=O ZINC000006521402 373554171 /nfs/dbraw/zinc/55/41/71/373554171.db2.gz XFLCLDYCKOUGAR-JXOAFFINSA-N 0 0 260.221 -1.566 10 0 CAAERN N[C@@H]1NC(=O)[C@H]2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2N1 ZINC000575189908 373560715 /nfs/dbraw/zinc/56/07/15/373560715.db2.gz ICXJLQZFQPMXIL-RUYSKYOSSA-N 0 0 289.292 -5.056 10 0 CAAERN N[C@@H]1NC(=O)[C@@H]2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2N1 ZINC000575189907 373562049 /nfs/dbraw/zinc/56/20/49/373562049.db2.gz ICXJLQZFQPMXIL-KPBIRQGKSA-N 0 0 289.292 -5.056 10 0 CAAERN O=C(Cn1cnnn1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000329396315 373567414 /nfs/dbraw/zinc/56/74/14/373567414.db2.gz XLJBSGSJBHGGAB-SNVBAGLBSA-N 0 0 277.288 -1.203 10 0 CAAERN O=C(Cn1cnnn1)N1CCO[C@H](Cn2cccn2)C1 ZINC000329396314 373568745 /nfs/dbraw/zinc/56/87/45/373568745.db2.gz XLJBSGSJBHGGAB-JTQLQIEISA-N 0 0 277.288 -1.203 10 0 CAAERN COc1c(N)ncnc1N1CCC[C@@](O)(C(N)=O)C1 ZINC000389228890 373571106 /nfs/dbraw/zinc/57/11/06/373571106.db2.gz YVFASQBVTXZEBL-NSHDSACASA-N 0 0 267.289 -1.116 10 0 CAAERN [NH3+][C@@H]1[C@H](O)O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O ZINC000002386566 373571511 /nfs/dbraw/zinc/57/15/11/373571511.db2.gz MTDHILKWIRSIHB-MDMQIMBFSA-N 0 0 259.236 -3.428 10 0 CAAERN NC(=O)C[C@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468871 373631593 /nfs/dbraw/zinc/63/15/93/373631593.db2.gz XWNJCNALTNAKBP-RITPCOANSA-N 0 0 250.276 -1.908 10 0 CAAERN C[C@H](O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584608829 373657759 /nfs/dbraw/zinc/65/77/59/373657759.db2.gz QAHVAJIBDPNFCD-WOJXGVEBSA-N 0 0 266.290 -2.038 10 0 CAAERN C[C@]1(N[C@@H]2C[C@H](O)[C@@H](CO)O2)N=CN=C2N=CN=C21 ZINC000584649311 373659194 /nfs/dbraw/zinc/65/91/94/373659194.db2.gz NSRRWJARQJHYBD-MCHASIABSA-N 0 0 265.273 -1.316 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000584657534 373657899 /nfs/dbraw/zinc/65/78/99/373657899.db2.gz YMWIDFWIGPLHHV-RLMOJYMMSA-N 0 0 267.245 -2.593 10 0 CAAERN CCO[C@@]1(C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1 ZINC000584614621 373658277 /nfs/dbraw/zinc/65/82/77/373658277.db2.gz YLYHVAFCXKLCAL-TYKPCOJTSA-N 0 0 250.247 -1.449 10 0 CAAERN C[C@@]1(N[C@H]2C[C@H](O)[C@@H](CO)O2)N=CN=C2N=CN=C21 ZINC000584649316 373658360 /nfs/dbraw/zinc/65/83/60/373658360.db2.gz NSRRWJARQJHYBD-RFOGZPIASA-N 0 0 265.273 -1.316 10 0 CAAERN C=CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000584624012 373658430 /nfs/dbraw/zinc/65/84/30/373658430.db2.gz PLTPECWLMQRBHC-GDWDKGMLSA-N 0 0 261.274 -1.867 10 0 CAAERN CCO[C@]1(C)O[C@H]2[C@H](O1)O[C@H](CO)[C@H](O)[C@@H]2O ZINC000584614620 373658855 /nfs/dbraw/zinc/65/88/55/373658855.db2.gz YLYHVAFCXKLCAL-TUUAOYNMSA-N 0 0 250.247 -1.449 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](O)[C@](O)(F)[C@@H]([C@H](O)F)O[C@@H]1O ZINC000575448365 373611563 /nfs/dbraw/zinc/61/15/63/373611563.db2.gz DAOIBCYSHNVMAP-ICCZOJKTSA-N 0 0 257.189 -2.485 10 0 CAAERN C[C@]1(N[C@H]2C[C@H](O)[C@@H](CO)O2)N=CN=C2N=CN=C21 ZINC000584649315 373659384 /nfs/dbraw/zinc/65/93/84/373659384.db2.gz NSRRWJARQJHYBD-PRKAOEEVSA-N 0 0 265.273 -1.316 10 0 CAAERN O=C([O-])[C@@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1 ZINC000584637159 373660608 /nfs/dbraw/zinc/66/06/08/373660608.db2.gz ABCIYWCIWZHVKW-UDZIHRILSA-N 0 0 263.246 -2.743 10 0 CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@@H]1O ZINC000584645344 373660751 /nfs/dbraw/zinc/66/07/51/373660751.db2.gz HMKDBCNOJDOUGN-OAHBRNHXSA-N 0 0 263.290 -1.273 10 0 CAAERN CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000584637547 373661203 /nfs/dbraw/zinc/66/12/03/373661203.db2.gz CFQUKSCLXGABHP-JDDHQFAOSA-N 0 0 286.240 -2.482 10 0 CAAERN OC[C@H]1O[C@@H](Sc2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000584658849 373661285 /nfs/dbraw/zinc/66/12/85/373661285.db2.gz BCOIXZIGBLQCTE-NZFPMDFQSA-N 0 0 273.310 -1.026 10 0 CAAERN OC[C@H]1O[C@@H](Sc2cccnc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000584658842 373661655 /nfs/dbraw/zinc/66/16/55/373661655.db2.gz BCOIXZIGBLQCTE-ILAIQSSSSA-N 0 0 273.310 -1.026 10 0 CAAERN OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 ZINC000045368693 373663045 /nfs/dbraw/zinc/66/30/45/373663045.db2.gz BHGZOVXPACYZLI-SYHAXYEDSA-N 0 0 261.234 -3.257 10 0 in-vitro CAAERN CO[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O ZINC000035024887 373665526 /nfs/dbraw/zinc/66/55/26/373665526.db2.gz SXUXMRMBWZCMEN-VHKYIWFCSA-N 0 0 258.230 -2.198 10 0 CAAERN CCOC(=O)[C@@H](N)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000224112650 373666668 /nfs/dbraw/zinc/66/66/68/373666668.db2.gz IKNYUCNJIUVELE-QWRGUYRKSA-N 0 0 285.344 -1.190 10 0 CAAERN NC(=O)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1 ZINC000026721836 373667829 /nfs/dbraw/zinc/66/78/29/373667829.db2.gz FVRDYQYEVDDKCR-JRTVQGFMSA-N 0 0 260.271 -1.604 10 0 in-vitro CAAERN CC(C)N1C(=O)C[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1=O ZINC000267629238 373740453 /nfs/dbraw/zinc/74/04/53/373740453.db2.gz WCYAQEXAOKAGQP-JGVFFNPUSA-N 0 0 267.285 -1.225 10 0 CAAERN COC(=O)C[C@@H]1C(C(=O)OC)=[N+]([O-])O[C@H]1C(=O)OC ZINC000138582636 373757817 /nfs/dbraw/zinc/75/78/17/373757817.db2.gz AOWFCLPWPMCLQZ-SVGQVSJJSA-N 0 0 276.221 -1.332 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@H]2CCOC[C@H]2O)CC1=O ZINC000629225281 373761712 /nfs/dbraw/zinc/76/17/12/373761712.db2.gz QDEXERHLTJUWKK-OUAUKWLOSA-N 0 0 286.328 -1.253 10 0 CAAERN COCC(COC)S(=O)(=O)N[C@@H]1CCOC[C@@H]1O ZINC000641633109 373810569 /nfs/dbraw/zinc/81/05/69/373810569.db2.gz CFMNGWWBRVITIH-ZJUUUORDSA-N 0 0 283.346 -1.283 10 0 CAAERN CCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000033766882 373815216 /nfs/dbraw/zinc/81/52/16/373815216.db2.gz ZQKFRTNUONNUBH-UNQZSWDGSA-N 0 0 263.290 -1.643 10 0 CAAERN Nc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000013783912 373816051 /nfs/dbraw/zinc/81/60/51/373816051.db2.gz NDWAUKFSFFRGLF-HSUXUTPPSA-N 0 0 267.245 -1.658 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000250177287 373817256 /nfs/dbraw/zinc/81/72/56/373817256.db2.gz PAECLWKKOWTEJJ-RWONEVQGSA-N 0 0 297.271 -2.619 10 0 CAAERN O=S1(=O)CC[C@H](N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)C1 ZINC000250807614 373817385 /nfs/dbraw/zinc/81/73/85/373817385.db2.gz CSTVYGDHUAURMO-KIOSUUARSA-N 0 0 297.329 -3.437 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000106385659 373823443 /nfs/dbraw/zinc/82/34/43/373823443.db2.gz OEWLGQKSTDZKFN-HLCDBWFASA-N 0 0 264.259 -3.839 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000388836974 373828578 /nfs/dbraw/zinc/82/85/78/373828578.db2.gz XRVGVNBRXLPOAF-RNJXMRFFSA-N 0 0 271.273 -1.807 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C[C@@H]1F ZINC000143680861 373797567 /nfs/dbraw/zinc/79/75/67/373797567.db2.gz GSMVBLWSOUYVDG-CAZBWKGRSA-N 0 0 264.209 -2.685 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CN1C(=O)CN(C)C1=O ZINC000042010111 373797938 /nfs/dbraw/zinc/79/79/38/373797938.db2.gz HXXDRHQMLQELFN-SECBINFHSA-N 0 0 296.327 -1.040 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352091711 373893917 /nfs/dbraw/zinc/89/39/17/373893917.db2.gz HCBFOCNXPBENMK-GUBZILKMSA-N 0 0 270.333 -1.155 10 0 CAAERN Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 ZINC000014960913 373840968 /nfs/dbraw/zinc/84/09/68/373840968.db2.gz JVOJULURLCZUDE-JAGXHNFQSA-N 0 0 267.245 -1.980 10 0 CAAERN CCCNC(=O)CN(C)C(=O)CN1C[C@@H](O)[C@H](O)C1 ZINC000233032540 373843634 /nfs/dbraw/zinc/84/36/34/373843634.db2.gz QTUJOJZQZCAHBF-NXEZZACHSA-N 0 0 273.333 -1.992 10 0 CAAERN C[C@H]1CN(C(=O)C(=O)N2CCNC(=O)C2)CCS1 ZINC000297816268 373851758 /nfs/dbraw/zinc/85/17/58/373851758.db2.gz JZVRJEJZFTXCKE-QMMMGPOBSA-N 0 0 271.342 -1.091 10 0 CAAERN NC(=O)c1coc(CNC(=O)c2nc3n(n2)CCCN3)c1 ZINC000613677353 373858842 /nfs/dbraw/zinc/85/88/42/373858842.db2.gz FFBIJNIWOGBEOK-UHFFFAOYSA-N 0 0 290.283 -1.027 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)Cn1cnnn1 ZINC000298117658 373917415 /nfs/dbraw/zinc/91/74/15/373917415.db2.gz ZJSSVIOVAWHFKP-MRVPVSSYSA-N 0 0 252.278 -1.248 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F ZINC000066155300 373924310 /nfs/dbraw/zinc/92/43/10/373924310.db2.gz ZGYYPTJWJBEXBC-XEVJOGTHSA-N 0 0 269.236 -1.003 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000565146086 373933824 /nfs/dbraw/zinc/93/38/24/373933824.db2.gz BGMNELOSPKHIOU-BDAKNGLRSA-N 0 0 292.361 -2.418 10 0 CAAERN CNC(=O)NC(=O)CN1C(=O)N[C@]2(CCSC2)C1=O ZINC000022523384 374016865 /nfs/dbraw/zinc/01/68/65/374016865.db2.gz XHFSVBDMIFZROK-JTQLQIEISA-N 0 0 286.313 -1.131 10 0 CAAERN [O-][n+]1onc2c1CCC1=[N+]([O-])[C@H](N3CCOCC3)C[C@]21O ZINC000225396704 374077635 /nfs/dbraw/zinc/07/76/35/374077635.db2.gz LPHICSGGSSETMR-CMPLNLGQSA-N 0 0 297.291 -1.654 10 0 CAAERN CC(C)(CO)[C@@H](O)C(=O)[C@H](C[NH3+])S(=O)(=O)[O-] ZINC000020232406 374025585 /nfs/dbraw/zinc/02/55/85/374025585.db2.gz NTAOSDXPMUWHBT-FSPLSTOPSA-N 0 0 255.292 -1.850 10 0 CAAERN Nc1nc2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1 ZINC000078214308 374025940 /nfs/dbraw/zinc/02/59/40/374025940.db2.gz HLMJWFGUMIDYTB-UMMCILCDSA-N 0 0 284.232 -2.879 10 0 CAAERN CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@H](O)[C@@H]2O)C1 ZINC000102210929 374027078 /nfs/dbraw/zinc/02/70/78/374027078.db2.gz BQXYYDMHMWETRR-TUBUOCAGSA-N 0 0 289.328 -1.708 10 0 CAAERN COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000038191972 374027110 /nfs/dbraw/zinc/02/71/10/374027110.db2.gz PDXQSLIBLQMPJS-FDDDBJFASA-N 0 0 288.256 -2.706 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c(=O)[nH]c1=O ZINC000114548114 374027400 /nfs/dbraw/zinc/02/74/00/374027400.db2.gz TWVURAUHOUMBBO-LUQPRHOASA-N 0 0 274.248 -1.176 10 0 CAAERN NC(=O)[C@H]1C(=O)C(=O)N(C2CCCCC2)[C@H]1C(N)=O ZINC000198684994 374028536 /nfs/dbraw/zinc/02/85/36/374028536.db2.gz XAOGVIHWOSQUGM-HTQZYQBOSA-N 0 0 267.285 -1.314 10 0 CAAERN CO[C@@H]1O[C@H]([C@@H](O)CO)[C@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000032107047 374029602 /nfs/dbraw/zinc/02/96/02/374029602.db2.gz NSQWYQDUKZKFCL-WRYZSIRCSA-N 0 0 297.307 -1.130 10 0 CAAERN NC(=O)[C@H]1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(N)=O ZINC000198684980 374029959 /nfs/dbraw/zinc/02/99/59/374029959.db2.gz XAOGVIHWOSQUGM-SFYZADRCSA-N 0 0 267.285 -1.314 10 0 CAAERN CC(=O)CCn1c(CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000048546370 374030010 /nfs/dbraw/zinc/03/00/10/374030010.db2.gz CGSWJKQRINYSJF-UHFFFAOYSA-N 0 0 280.284 -1.095 10 0 CAAERN Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000080852382 374034604 /nfs/dbraw/zinc/03/46/04/374034604.db2.gz GAKJJSAXUFZQTL-XVFCMESISA-N 0 0 259.287 -1.846 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)n(C)c1=O ZINC000114347478 374041704 /nfs/dbraw/zinc/04/17/04/374041704.db2.gz OTFGHFBGGZEXEU-PEBGCTIMSA-N 0 0 272.257 -2.187 10 0 CAAERN CCOC(=O)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000584881709 374041876 /nfs/dbraw/zinc/04/18/76/374041876.db2.gz ZUWYKXKPKJGPPP-RITPCOANSA-N 0 0 251.260 -2.176 10 0 CAAERN CCOC(=O)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000584881708 374042125 /nfs/dbraw/zinc/04/21/25/374042125.db2.gz ZUWYKXKPKJGPPP-PHDIDXHHSA-N 0 0 251.260 -2.176 10 0 CAAERN O[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)[C@H](O)[C@H]1O ZINC000106382355 374047339 /nfs/dbraw/zinc/04/73/39/374047339.db2.gz SOONKKMMJCQOLI-RJRBEDEGSA-N 0 0 260.286 -1.112 10 0 CAAERN CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H]([NH3+])[C@@H]([C@H](O)[C@H](O)CO)O1 ZINC000106383979 374048303 /nfs/dbraw/zinc/04/83/03/374048303.db2.gz OMVQZDUAKZZNEF-DJYFBOTKSA-N 0 0 281.261 -3.395 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000106385660 374049573 /nfs/dbraw/zinc/04/95/73/374049573.db2.gz OEWLGQKSTDZKFN-YAORNUHJSA-N 0 0 264.259 -3.839 10 0 CAAERN Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000106386947 374049711 /nfs/dbraw/zinc/04/97/11/374049711.db2.gz RTGYRFMTJZYXPD-GZCUOZMLSA-N 0 0 281.272 -1.672 10 0 CAAERN C[C@@]1(O)[C@H](n2ccc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000106386382 374050479 /nfs/dbraw/zinc/05/04/79/374050479.db2.gz MDVRYDOLQHKVSZ-OWMSVYEGSA-N 0 0 296.283 -1.692 10 0 CAAERN C[C@]1(O)[C@H](n2ccc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000106386384 374050828 /nfs/dbraw/zinc/05/08/28/374050828.db2.gz MDVRYDOLQHKVSZ-BQIHAETKSA-N 0 0 296.283 -1.692 10 0 CAAERN CCOC(=O)C(NC(=O)[C@H]1CNC(=O)C1)C(=O)OCC ZINC000110348098 374061871 /nfs/dbraw/zinc/06/18/71/374061871.db2.gz ATZRJPURUBAPKF-SSDOTTSWSA-N 0 0 286.284 -1.267 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1=O)[C@H](O)[C@@H]2O ZINC000002381521 374074540 /nfs/dbraw/zinc/07/45/40/374074540.db2.gz VQLOZIZHZBWZMR-UKWACLBRSA-N 0 0 263.213 -1.776 10 0 CAAERN CC(C)(CNC(=O)[C@@H]1CNC(=O)C1)NS(C)(=O)=O ZINC000113710940 374076235 /nfs/dbraw/zinc/07/62/35/374076235.db2.gz VRYMNPUSFNXGFU-ZETCQYMHSA-N 0 0 277.346 -1.434 10 0 CAAERN CC(C)(CNC(=O)[C@H]1CNC(=O)C1)NS(C)(=O)=O ZINC000113710937 374076663 /nfs/dbraw/zinc/07/66/63/374076663.db2.gz VRYMNPUSFNXGFU-SSDOTTSWSA-N 0 0 277.346 -1.434 10 0 CAAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000022052717 374113599 /nfs/dbraw/zinc/11/35/99/374113599.db2.gz QYBFXYKSDYOKTK-JQCXWYLXSA-N 0 0 263.290 -1.319 10 0 in-vitro CAAERN C[C@@]1(n2cnc3c2ncnc3N)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000028221940 374115909 /nfs/dbraw/zinc/11/59/09/374115909.db2.gz MXYRZDAGKTVQIL-LEIICMHDSA-N 0 0 281.272 -1.806 10 0 CAAERN C[C@@H]1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)NC1=O ZINC000215623604 374118926 /nfs/dbraw/zinc/11/89/26/374118926.db2.gz BTFXIEGOSDSOGN-QULHBXTKSA-N 0 0 260.246 -2.387 10 0 CAAERN C[C@@]1(O)[C@H](n2cnc3c2ncnc3N)O[C@H](CO)[C@@H]1O ZINC000028467762 374120585 /nfs/dbraw/zinc/12/05/85/374120585.db2.gz PASOFFRBGIVJET-DREVHPFMSA-N 0 0 281.272 -1.590 10 0 CAAERN CO[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O ZINC000040434009 374181233 /nfs/dbraw/zinc/18/12/33/374181233.db2.gz YHRRPHCORALGKQ-IBCQBUCCSA-N 0 0 272.257 -1.889 10 0 CAAERN CN1CCN(C[C@H](O)CN2CCCC2=O)CC1=O ZINC000133084603 374142936 /nfs/dbraw/zinc/14/29/36/374142936.db2.gz VQOFZFDEQVGNIZ-JTQLQIEISA-N 0 0 255.318 -1.256 10 0 CAAERN CCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000003898908 374143042 /nfs/dbraw/zinc/14/30/42/374143042.db2.gz VDOSYEAOEHMJQD-MTVMDMGHSA-N 0 0 277.317 -1.253 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000231369392 374143312 /nfs/dbraw/zinc/14/33/12/374143312.db2.gz RMXUFBPORJBBEZ-WASRKXDBSA-N 0 0 288.256 -3.183 10 0 CAAERN OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000242620137 374146261 /nfs/dbraw/zinc/14/62/61/374146261.db2.gz PUQSUZTXKPLAPR-NZEXEKPDSA-N 0 0 286.280 -1.642 10 0 CAAERN OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000242620138 374147101 /nfs/dbraw/zinc/14/71/01/374147101.db2.gz PUQSUZTXKPLAPR-QNWJLWSRSA-N 0 0 286.280 -1.642 10 0 CAAERN N[C@@H]1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C[C@@H]1F ZINC000141293804 374169790 /nfs/dbraw/zinc/16/97/90/374169790.db2.gz VHAYHBFUQPHTFB-WCOPOEHTSA-N 0 0 265.241 -2.927 10 0 CAAERN CN(C[C@H]1CN(C)CCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000633925905 374195097 /nfs/dbraw/zinc/19/50/97/374195097.db2.gz IYWZVCZYWAMZAY-NXEZZACHSA-N 0 0 255.318 -1.089 10 0 CAAERN CN(C[C@H]1CN(C)CCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000633925909 374195719 /nfs/dbraw/zinc/19/57/19/374195719.db2.gz IYWZVCZYWAMZAY-VHSXEESVSA-N 0 0 255.318 -1.089 10 0 CAAERN COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000368730398 291612372 /nfs/dbraw/zinc/61/23/72/291612372.db2.gz WNSZBVAXJDMMHC-WEDXCCLWSA-N 0 0 270.285 -1.353 10 0 CAAERN C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1SCCN1N=O ZINC000255992279 190000252 /nfs/dbraw/zinc/00/02/52/190000252.db2.gz OJCOTBMZAAXFAB-QYYLWSOASA-N 0 0 252.292 -1.494 10 0 CAAERN O=NN1CCS[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000255992453 190000355 /nfs/dbraw/zinc/00/03/55/190000355.db2.gz OLIREEQLDRWVHQ-OZRXBMAMSA-N 0 0 268.291 -2.521 10 0 CAAERN CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000256006147 190001090 /nfs/dbraw/zinc/00/10/90/190001090.db2.gz VDOSYEAOEHMJQD-YBXAARCKSA-N 0 0 277.317 -1.253 10 0 CAAERN CO[C@@H]1[C@H](O)O[C@H](C)[C@H](NC(=O)CC(C)(C)O)[C@H]1O ZINC000256012312 190001589 /nfs/dbraw/zinc/00/15/89/190001589.db2.gz XXOSQKWOPXPGQY-BEKOTUFOSA-N 0 0 277.317 -1.255 10 0 CAAERN CN1CCO[C@H](CNC(=O)CN2CCNCC2=O)C1 ZINC000574633889 335035519 /nfs/dbraw/zinc/03/55/19/335035519.db2.gz DMTGWUSWIWNHBB-SNVBAGLBSA-N 0 0 270.333 -2.135 10 0 CAAERN Cn1c(=O)cc(NC[C@H](O)[C@@H](O)[C@@H](O)CO)n(C)c1=O ZINC000261492745 190039153 /nfs/dbraw/zinc/03/91/53/190039153.db2.gz JBEYHBXYBRGFEG-MHYGZLNHSA-N 0 0 289.288 -3.429 10 0 CAAERN Cn1c(=O)cc(NC[C@H](O)[C@H](O)[C@@H](O)CO)n(C)c1=O ZINC000261492744 190039433 /nfs/dbraw/zinc/03/94/33/190039433.db2.gz JBEYHBXYBRGFEG-BYULHYEWSA-N 0 0 289.288 -3.429 10 0 CAAERN CC(C)NS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000310083015 252087127 /nfs/dbraw/zinc/08/71/27/252087127.db2.gz KWMLEJCPQJTXCT-SECBINFHSA-N 0 0 265.335 -1.459 10 0 CAAERN COCCS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000310069842 252087482 /nfs/dbraw/zinc/08/74/82/252087482.db2.gz CYEHRGKHKFNWKE-SECBINFHSA-N 0 0 266.319 -1.725 10 0 CAAERN CCOCCS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000311233276 252088758 /nfs/dbraw/zinc/08/87/58/252088758.db2.gz SKRFHGMKVYFKIR-SNVBAGLBSA-N 0 0 280.346 -1.335 10 0 CAAERN CCN(CC)S(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000310998458 252088766 /nfs/dbraw/zinc/08/87/66/252088766.db2.gz JEPKUFJCSJWYLW-SNVBAGLBSA-N 0 0 279.362 -1.115 10 0 CAAERN CN(C(=O)[C@H]1CNC(=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000311780179 252088906 /nfs/dbraw/zinc/08/89/06/252088906.db2.gz YSVCODUFAHIFSU-RKDXNWHRSA-N 0 0 289.357 -1.385 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)CNCC(F)(F)F)C1 ZINC000311569908 252089349 /nfs/dbraw/zinc/08/93/49/252089349.db2.gz BVYNSVVTDPVSJO-VIFPVBQESA-N 0 0 283.250 -1.023 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(CC(=O)N2CCNC2=O)C1 ZINC000310855077 252089586 /nfs/dbraw/zinc/08/95/86/252089586.db2.gz MTZCKWUDWVDGLN-RKDXNWHRSA-N 0 0 257.290 -1.380 10 0 CAAERN CN(C(=O)[C@@H]1CNC(=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000311780176 252089819 /nfs/dbraw/zinc/08/98/19/252089819.db2.gz YSVCODUFAHIFSU-DTWKUNHWSA-N 0 0 289.357 -1.385 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)N2CCOCC2)C1 ZINC000311129967 252089946 /nfs/dbraw/zinc/08/99/46/252089946.db2.gz QQDCDHFSXFEBDW-VHSXEESVSA-N 0 0 280.346 -1.355 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(S(=O)(=O)N2CCOCC2)C1 ZINC000311129964 252090419 /nfs/dbraw/zinc/09/04/19/252090419.db2.gz QQDCDHFSXFEBDW-UWVGGRQHSA-N 0 0 280.346 -1.355 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN2C(=O)CN(C)C2=O)C1 ZINC000312560688 252090494 /nfs/dbraw/zinc/09/04/94/252090494.db2.gz STGPHOHPIPYCIO-IUCAKERBSA-N 0 0 285.300 -1.511 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)CN2C(=O)CN(C)C2=O)C1 ZINC000312560690 252090554 /nfs/dbraw/zinc/09/05/54/252090554.db2.gz STGPHOHPIPYCIO-RKDXNWHRSA-N 0 0 285.300 -1.511 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCC[C@@](O)(C(N)=O)C2)C[C@H](C)O1 ZINC000314595432 252090559 /nfs/dbraw/zinc/09/05/59/252090559.db2.gz FSJRFXFRWHMLKS-WDMOLILDSA-N 0 0 299.371 -1.066 10 0 CAAERN O=S(=O)(NC[C@@H](O)CN1CCOCC1)[C@@H]1CCOC1 ZINC000328793109 252091247 /nfs/dbraw/zinc/09/12/47/252091247.db2.gz RRMGMIVJVXYKJV-GHMZBOCLSA-N 0 0 294.373 -1.612 10 0 CAAERN O=S(=O)(NC[C@@H](O)CN1CCOCC1)[C@H]1CCOC1 ZINC000328793124 252091840 /nfs/dbraw/zinc/09/18/40/252091840.db2.gz RRMGMIVJVXYKJV-MNOVXSKESA-N 0 0 294.373 -1.612 10 0 CAAERN Cn1cnn(CC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)c1=O ZINC000328861919 252092519 /nfs/dbraw/zinc/09/25/19/252092519.db2.gz AUOAKLRWXYFIHZ-MNOVXSKESA-N 0 0 295.343 -1.487 10 0 CAAERN CCN1CCN(CC(=O)N2CCO[C@@H](CO)C2)C(=O)C1=O ZINC000328846688 252092827 /nfs/dbraw/zinc/09/28/27/252092827.db2.gz XTOJXTDQIKDIHU-SNVBAGLBSA-N 0 0 299.327 -2.103 10 0 CAAERN CC1(O)CN(C(=O)[C@@H]2CC[C@@H](C(=O)N3CC(C)(O)C3)O2)C1 ZINC000328706853 252092978 /nfs/dbraw/zinc/09/29/78/252092978.db2.gz PTUATBHPKWLLBF-UWVGGRQHSA-N 0 0 298.339 -1.280 10 0 CAAERN O=S(=O)(CC[C@@H]1CCOC1)N1C[C@@H](O)[C@H](O)C1 ZINC000328777224 252093037 /nfs/dbraw/zinc/09/30/37/252093037.db2.gz SUVUJOKPHHVOAR-IVZWLZJFSA-N 0 0 265.331 -1.220 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)C2(CO)COC2)CC1 ZINC000329268650 252093574 /nfs/dbraw/zinc/09/35/74/252093574.db2.gz IDLAMJRHFYNLCS-VIFPVBQESA-N 0 0 272.301 -1.953 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)C2(CO)COC2)CC1 ZINC000329268649 252093689 /nfs/dbraw/zinc/09/36/89/252093689.db2.gz IDLAMJRHFYNLCS-SECBINFHSA-N 0 0 272.301 -1.953 10 0 CAAERN CN1CCO[C@@H]2CCN(C(=O)CN3CCOCC3=O)C[C@H]21 ZINC000328874994 252094748 /nfs/dbraw/zinc/09/47/48/252094748.db2.gz JPDHUUCHYOPHTG-VXGBXAGGSA-N 0 0 297.355 -1.223 10 0 CAAERN CNC(=O)[C@H]1CN(S(=O)(=O)[C@H]2CCCOC2)CCO1 ZINC000332865330 252121064 /nfs/dbraw/zinc/12/10/64/252121064.db2.gz HAXSYJRSLAXHJX-VHSXEESVSA-N 0 0 292.357 -1.058 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)CN2CCNC(=O)CC2)C1 ZINC000073350315 252077456 /nfs/dbraw/zinc/07/74/56/252077456.db2.gz LJBNCMKICAVIDL-JTQLQIEISA-N 0 0 282.344 -1.468 10 0 CAAERN CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000074901030 252079098 /nfs/dbraw/zinc/07/90/98/252079098.db2.gz JQJJTHZGMPSALG-VIFPVBQESA-N 0 0 289.357 -1.241 10 0 CAAERN CCCNC(=O)NC(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000286106092 252086052 /nfs/dbraw/zinc/08/60/52/252086052.db2.gz IQRNEWDIZYFWJG-GFCCVEGCSA-N 0 0 286.332 -1.466 10 0 CAAERN O=C(CNC(=O)[C@@H]1CNC(=O)C1)N1CCOCC1 ZINC000305467588 252086173 /nfs/dbraw/zinc/08/61/73/252086173.db2.gz VCBNSJDXPWDSFZ-QMMMGPOBSA-N 0 0 255.274 -1.903 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N(C)CCN1CCOCC1 ZINC000355541196 252139798 /nfs/dbraw/zinc/13/97/98/252139798.db2.gz BVHVHDKGMBDPQO-STQMWFEESA-N 0 0 299.371 -1.241 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(C)CCN1CCOCC1 ZINC000355541193 252140423 /nfs/dbraw/zinc/14/04/23/252140423.db2.gz BVHVHDKGMBDPQO-CHWSQXEVSA-N 0 0 299.371 -1.241 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000356941782 252146399 /nfs/dbraw/zinc/14/63/99/252146399.db2.gz WTCOOURZWZLJMR-UWVGGRQHSA-N 0 0 291.373 -1.581 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC[C@H](C)N1CCOCC1 ZINC000357217858 252147036 /nfs/dbraw/zinc/14/70/36/252147036.db2.gz PAGYKKBZIHEPAO-CYZMBNFOSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H](C)CN1CCOCC1 ZINC000357292307 252148022 /nfs/dbraw/zinc/14/80/22/252148022.db2.gz QUPFIYBLTFNCPS-RAIGVLPGSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC[C@@H](C)N1CCOCC1 ZINC000357217863 252148388 /nfs/dbraw/zinc/14/83/88/252148388.db2.gz PAGYKKBZIHEPAO-RAIGVLPGSA-N 0 0 299.371 -1.195 10 0 CAAERN O=C([C@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@H](O)C[C@@H]1CO ZINC000359552229 252162838 /nfs/dbraw/zinc/16/28/38/252162838.db2.gz NBTFVOFMQDTEGN-IQJOONFLSA-N 0 0 294.311 -1.283 10 0 CAAERN Nc1n[nH]cc1S(=O)(=O)NCCN1CCOCC1 ZINC000037557653 184540734 /nfs/dbraw/zinc/54/07/34/184540734.db2.gz RJLFAFFKXRWMAM-UHFFFAOYSA-N 0 0 275.334 -1.398 10 0 CAAERN CN1CCN(C(=O)CN2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000360489574 252168940 /nfs/dbraw/zinc/16/89/40/252168940.db2.gz GUURMVJFZZUWDX-MNOVXSKESA-N 0 0 257.334 -1.812 10 0 CAAERN COC[C@@H](C)S(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000343499018 252133704 /nfs/dbraw/zinc/13/37/04/252133704.db2.gz MGSVXWIEIGBMGS-PSASIEDQSA-N 0 0 280.346 -1.337 10 0 CAAERN COC[C@@H](C)S(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000343499019 252134562 /nfs/dbraw/zinc/13/45/62/252134562.db2.gz MGSVXWIEIGBMGS-SCZZXKLOSA-N 0 0 280.346 -1.337 10 0 CAAERN OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@@H](O)[C@H]1O ZINC000065748061 184569061 /nfs/dbraw/zinc/56/90/61/184569061.db2.gz MRWXACSTFXYYMV-CHIQAWFVSA-N 0 0 252.230 -1.562 10 0 in-vitro CAAERN OCCNc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000065742884 184569330 /nfs/dbraw/zinc/56/93/30/184569330.db2.gz KIAMDXBTZWMIAM-IWSPIJDZSA-N 0 0 295.299 -1.129 10 0 in-vitro CAAERN C[C@@H]1CN(C(=O)CN2CCOC[C@H]2C(N)=O)C[C@H](C)O1 ZINC000368471570 252186269 /nfs/dbraw/zinc/18/62/69/252186269.db2.gz VECKTSWXFKPNRS-AXFHLTTASA-N 0 0 285.344 -1.192 10 0 CAAERN CO[C@H]1C[C@H](C(=O)NC[C@H](C)O)N(S(C)(=O)=O)C1 ZINC000370509649 252189721 /nfs/dbraw/zinc/18/97/21/252189721.db2.gz VRHRNRIWWAPULQ-XHNCKOQMSA-N 0 0 280.346 -1.468 10 0 CAAERN CNC(=O)C1CN(C(=O)[C@@H]2COCCN2C(C)=O)C1 ZINC000372194646 252194539 /nfs/dbraw/zinc/19/45/39/252194539.db2.gz ACQNFTCJUQJOHS-JTQLQIEISA-N 0 0 269.301 -1.562 10 0 CAAERN CCCNC(=O)NC(=O)CN1C[C@H](O)C[C@@H]1CO ZINC000373173955 252197808 /nfs/dbraw/zinc/19/78/08/252197808.db2.gz WMJAPQRTEVFYLH-RKDXNWHRSA-N 0 0 259.306 -1.350 10 0 CAAERN CCCNC(=O)NC(=O)CN1C[C@@H](O)C[C@@H]1CO ZINC000373173950 252198045 /nfs/dbraw/zinc/19/80/45/252198045.db2.gz WMJAPQRTEVFYLH-BDAKNGLRSA-N 0 0 259.306 -1.350 10 0 CAAERN CCOC(=O)CCCNC(=O)CN1C[C@H](O)C[C@@H]1CO ZINC000376946477 252205067 /nfs/dbraw/zinc/20/50/67/252205067.db2.gz DFARNLOBEZVIOI-GHMZBOCLSA-N 0 0 288.344 -1.127 10 0 CAAERN O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1CCO[C@@H](CO)C1 ZINC000408002153 252213502 /nfs/dbraw/zinc/21/35/02/252213502.db2.gz LTXVDIDSCUYATH-MWLCHTKSSA-N 0 0 294.311 -1.018 10 0 CAAERN COCC(=O)N(C)CC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000378023112 252207829 /nfs/dbraw/zinc/20/78/29/252207829.db2.gz BOXLLQYDQKGWED-WDEREUQCSA-N 0 0 285.344 -1.367 10 0 CAAERN CNS(=O)(=O)NCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000407997149 252212863 /nfs/dbraw/zinc/21/28/63/252212863.db2.gz OEORYUBRWCKSQB-SFYZADRCSA-N 0 0 265.335 -1.276 10 0 CAAERN CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000378421216 252208085 /nfs/dbraw/zinc/20/80/85/252208085.db2.gz HTEBTLPCBWGSNB-DTWKUNHWSA-N 0 0 289.357 -1.337 10 0 CAAERN O=C(CO)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000408012528 252213552 /nfs/dbraw/zinc/21/35/52/252213552.db2.gz AFDGHOCZIJVVFL-QMMMGPOBSA-N 0 0 255.274 -2.214 10 0 CAAERN O=C(CO)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000408012527 252213625 /nfs/dbraw/zinc/21/36/25/252213625.db2.gz AFDGHOCZIJVVFL-MRVPVSSYSA-N 0 0 255.274 -2.214 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000407960926 252209551 /nfs/dbraw/zinc/20/95/51/252209551.db2.gz YRSPRTCBVXOOOD-BWZBUEFSSA-N 0 0 276.314 -1.315 10 0 CAAERN CNS(=O)(=O)CCCN1CCO[C@H](CO)C1 ZINC000407948530 252209974 /nfs/dbraw/zinc/20/99/74/252209974.db2.gz ILJWBHUMZGOCDX-VIFPVBQESA-N 0 0 252.336 -1.381 10 0 CAAERN C[C@H]1OCC[C@H]1NC(=O)NCCS(N)(=O)=O ZINC000407954795 252210647 /nfs/dbraw/zinc/21/06/47/252210647.db2.gz FKYBTMZFRAPSCK-RNFRBKRXSA-N 0 0 251.308 -1.249 10 0 CAAERN CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000400274879 252210890 /nfs/dbraw/zinc/21/08/90/252210890.db2.gz ZJTOBWYBOGEYAC-DTWKUNHWSA-N 0 0 289.357 -1.337 10 0 CAAERN C[C@@H]1OCC[C@H]1NC(=O)NCCS(N)(=O)=O ZINC000407954794 252210966 /nfs/dbraw/zinc/21/09/66/252210966.db2.gz FKYBTMZFRAPSCK-NKWVEPMBSA-N 0 0 251.308 -1.249 10 0 CAAERN C[C@@H]1CC(=O)N[C@H](C(=O)NCCNS(C)(=O)=O)C1 ZINC000407987664 252212089 /nfs/dbraw/zinc/21/20/89/252212089.db2.gz QRCNLQUYECDWSM-YUMQZZPRSA-N 0 0 277.346 -1.434 10 0 CAAERN CNS(=O)(=O)NCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000407997139 252212538 /nfs/dbraw/zinc/21/25/38/252212538.db2.gz OEORYUBRWCKSQB-HTQZYQBOSA-N 0 0 265.335 -1.276 10 0 CAAERN C[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000408100506 252222137 /nfs/dbraw/zinc/22/21/37/252222137.db2.gz YARZVWAVVYXHJQ-NXEZZACHSA-N 0 0 282.344 -1.469 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)CS(C)(=O)=O)C[C@H]1C ZINC000408110459 252222444 /nfs/dbraw/zinc/22/24/44/252222444.db2.gz QHGRIURAZWFQDX-ZJUUUORDSA-N 0 0 278.374 -1.056 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000408102609 252222447 /nfs/dbraw/zinc/22/24/47/252222447.db2.gz GXPJROSUXDKGIL-UWVGGRQHSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000408100509 252222486 /nfs/dbraw/zinc/22/24/86/252222486.db2.gz YARZVWAVVYXHJQ-VHSXEESVSA-N 0 0 282.344 -1.469 10 0 CAAERN CCn1cc(S(=O)(=O)N2CCOC[C@@H]2C(N)=O)cn1 ZINC000408077855 252222588 /nfs/dbraw/zinc/22/25/88/252222588.db2.gz CZNBDKAVTWTVCQ-SECBINFHSA-N 0 0 288.329 -1.222 10 0 CAAERN C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCN1S(C)(=O)=O ZINC000408119821 252222973 /nfs/dbraw/zinc/22/29/73/252222973.db2.gz PYFSPMIOCJSQKJ-DTWKUNHWSA-N 0 0 289.357 -1.385 10 0 CAAERN CN1C[C@H](NC(=O)[C@@H]2CC[C@@H](C(N)=O)O2)CC1=O ZINC000408144053 252223694 /nfs/dbraw/zinc/22/36/94/252223694.db2.gz FXXXGHBSQRQFQF-CSMHCCOUSA-N 0 0 255.274 -1.634 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCC[C@@](F)(CO)C2)c1=O ZINC000408120026 252223701 /nfs/dbraw/zinc/22/37/01/252223701.db2.gz BXWKJSVGYOZKJC-ZDUSSCGKSA-N 0 0 299.302 -1.130 10 0 CAAERN C[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)N1CCOCC1 ZINC000408114966 252223982 /nfs/dbraw/zinc/22/39/82/252223982.db2.gz GVSITPVOPOPBLP-VHSXEESVSA-N 0 0 283.328 -1.172 10 0 CAAERN C[C@@H]1CCN(S(=O)(=O)N2CCOC[C@@H]2C(N)=O)C1 ZINC000408129562 252224164 /nfs/dbraw/zinc/22/41/64/252224164.db2.gz ALJOTYPJIGDUSV-RKDXNWHRSA-N 0 0 277.346 -1.241 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)NCC(=O)N1CCOCC1 ZINC000408119306 252224447 /nfs/dbraw/zinc/22/44/47/252224447.db2.gz GGNYEMBSXYSVDJ-JTQLQIEISA-N 0 0 298.343 -1.235 10 0 CAAERN COC(=O)[C@@H](O)CNS(=O)(=O)N1C[C@@H](C)OC[C@H]1C ZINC000408146534 252224838 /nfs/dbraw/zinc/22/48/38/252224838.db2.gz QCONZNBEAIQNRE-HLTSFMKQSA-N 0 0 296.345 -1.536 10 0 CAAERN C[NH+](C)C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CCO1 ZINC000408151065 252225207 /nfs/dbraw/zinc/22/52/07/252225207.db2.gz SPHDZGBNTBNRJT-OUAUKWLOSA-N 0 0 285.344 -1.192 10 0 CAAERN O=C(CO)N1CCN(c2cncc3nncn32)CC1 ZINC000408174922 252225513 /nfs/dbraw/zinc/22/55/13/252225513.db2.gz OLDBRLVGSMPTDC-UHFFFAOYSA-N 0 0 262.273 -1.235 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@@H]2CC[C@H](C(N)=O)O2)C1 ZINC000408160686 252225545 /nfs/dbraw/zinc/22/55/45/252225545.db2.gz JTOQQUBLALCLII-BDAKNGLRSA-N 0 0 255.274 -1.634 10 0 CAAERN C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000408148349 252225549 /nfs/dbraw/zinc/22/55/49/252225549.db2.gz LTILYXVXRLOOBY-CSMHCCOUSA-N 0 0 255.274 -1.634 10 0 CAAERN C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C(N)=O)O2)CCO1 ZINC000408151064 252225828 /nfs/dbraw/zinc/22/58/28/252225828.db2.gz SPHDZGBNTBNRJT-MXWKQRLJSA-N 0 0 285.344 -1.192 10 0 CAAERN O=C([C@H]1CC(=O)N(c2cn[nH]c2)C1)N1CCO[C@H](CO)C1 ZINC000408002154 252213773 /nfs/dbraw/zinc/21/37/73/252213773.db2.gz LTXVDIDSCUYATH-ONGXEEELSA-N 0 0 294.311 -1.018 10 0 CAAERN NS(=O)(=O)[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000408016620 252214566 /nfs/dbraw/zinc/21/45/66/252214566.db2.gz LMAPDYUUYQRHFW-SFYZADRCSA-N 0 0 275.330 -1.598 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H](C)NS(C)(=O)=O)C1 ZINC000345495159 532951650 /nfs/dbraw/zinc/95/16/50/532951650.db2.gz ZFTWCPRYOUDSBS-IWSPIJDZSA-N 0 0 280.346 -1.468 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000408031245 252214733 /nfs/dbraw/zinc/21/47/33/252214733.db2.gz RVOVCFHJNSJIDE-IWSPIJDZSA-N 0 0 291.373 -1.154 10 0 CAAERN O=S(=O)(N1C[C@@H](F)C[C@H]1CO)N1CCOCC1 ZINC000408027595 252214786 /nfs/dbraw/zinc/21/47/86/252214786.db2.gz AHEYBYIGLBUJMQ-IUCAKERBSA-N 0 0 268.310 -1.032 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)NC(C)C)C1 ZINC000408025994 252214821 /nfs/dbraw/zinc/21/48/21/252214821.db2.gz FGYVLJORFZZUFT-YUMQZZPRSA-N 0 0 265.335 -1.196 10 0 CAAERN C[C@H]1OCCN(S(=O)(=O)c2ccnn2C)[C@@H]1C(N)=O ZINC000408032059 252214888 /nfs/dbraw/zinc/21/48/88/252214888.db2.gz RLIRQIXATDJKLM-APPZFPTMSA-N 0 0 288.329 -1.317 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N2CCCC2)C1 ZINC000408027037 252215119 /nfs/dbraw/zinc/21/51/19/252215119.db2.gz LAOLJIYMOLSYQT-IUCAKERBSA-N 0 0 277.346 -1.098 10 0 CAAERN CN1CCOC[C@@H]1C(=O)NCCNS(C)(=O)=O ZINC000408030642 252215161 /nfs/dbraw/zinc/21/51/61/252215161.db2.gz GYWWCYYMZJEDHJ-MRVPVSSYSA-N 0 0 265.335 -2.018 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N(C)C)C1 ZINC000408028122 252215321 /nfs/dbraw/zinc/21/53/21/252215321.db2.gz QHUXHKUWHUXCHU-BQBZGAKWSA-N 0 0 251.308 -1.633 10 0 CAAERN C[NH+](C)[C@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)C1 ZINC000408021423 252215560 /nfs/dbraw/zinc/21/55/60/252215560.db2.gz ILADQBUAFAPPPD-NSHDSACASA-N 0 0 289.401 -1.121 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(S(=O)(=O)[C@H](C)C(=O)N(C)C)C1 ZINC000408027372 252215670 /nfs/dbraw/zinc/21/56/70/252215670.db2.gz KTLHKTAEPZNYER-UTLUCORTSA-N 0 0 294.373 -1.126 10 0 CAAERN NC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)NC1CC1 ZINC000408031229 252215748 /nfs/dbraw/zinc/21/57/48/252215748.db2.gz RMLAYRINOIDDJL-VDTYLAMSSA-N 0 0 251.283 -1.119 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000408034013 252216113 /nfs/dbraw/zinc/21/61/13/252216113.db2.gz CJQMLIAZNWTEJK-ZJUUUORDSA-N 0 0 291.373 -1.404 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCO[C@H](C(N)=O)C1 ZINC000408035819 252216129 /nfs/dbraw/zinc/21/61/29/252216129.db2.gz NQXDHCYJYGPOSA-IUCAKERBSA-N 0 0 257.290 -1.970 10 0 CAAERN NC(=O)CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408043022 252216360 /nfs/dbraw/zinc/21/63/60/252216360.db2.gz IYEIUGUNBJJIQV-BDAKNGLRSA-N 0 0 259.281 -1.257 10 0 CAAERN CN(C)C(=O)COC1CN(C(=O)[C@@H]2COCCN2C)C1 ZINC000408042861 252216487 /nfs/dbraw/zinc/21/64/87/252216487.db2.gz UMCCUNSXILKGPW-NSHDSACASA-N 0 0 285.344 -1.367 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000408037545 252216494 /nfs/dbraw/zinc/21/64/94/252216494.db2.gz AWVKZWMCUPOGNM-UWVGGRQHSA-N 0 0 291.373 -1.533 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCCS2(=O)=O)C[C@H]1C(N)=O ZINC000408038998 252216587 /nfs/dbraw/zinc/21/65/87/252216587.db2.gz QXWCGFYDSMYUKF-RKDXNWHRSA-N 0 0 289.357 -1.398 10 0 CAAERN CN(C)C(=O)COC1CN(C(=O)[C@H]2COCCN2C)C1 ZINC000408042860 252216672 /nfs/dbraw/zinc/21/66/72/252216672.db2.gz UMCCUNSXILKGPW-LLVKDONJSA-N 0 0 285.344 -1.367 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCO[C@@H](C(N)=O)C1 ZINC000408035820 252216821 /nfs/dbraw/zinc/21/68/21/252216821.db2.gz NQXDHCYJYGPOSA-RKDXNWHRSA-N 0 0 257.290 -1.970 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@@H](NC(N)=O)C1 ZINC000408042058 252216889 /nfs/dbraw/zinc/21/68/89/252216889.db2.gz FVXDMJFZOAWWRY-RKDXNWHRSA-N 0 0 256.306 -1.414 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(CC(=O)N2CCNC(=O)C2)C1 ZINC000408036625 252217006 /nfs/dbraw/zinc/21/70/06/252217006.db2.gz VJVCCNMIPQAXAK-UWVGGRQHSA-N 0 0 271.317 -1.974 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCO[C@H](C(N)=O)C1 ZINC000408035816 252217016 /nfs/dbraw/zinc/21/70/16/252217016.db2.gz NQXDHCYJYGPOSA-BDAKNGLRSA-N 0 0 257.290 -1.970 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@H](S(N)(=O)=O)C1 ZINC000408034011 252217172 /nfs/dbraw/zinc/21/71/72/252217172.db2.gz CJQMLIAZNWTEJK-VHSXEESVSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@H](NS(=O)(=O)N1C[C@H](C)OC[C@@H]1C)C(N)=O ZINC000408160188 252226207 /nfs/dbraw/zinc/22/62/07/252226207.db2.gz UKYNXBFHGNKPMT-FXQIFTODSA-N 0 0 265.335 -1.196 10 0 CAAERN C[C@@H]1OCC[C@@]1(O)CNC(=O)[C@@H]1COCCN1C ZINC000408048717 252217836 /nfs/dbraw/zinc/21/78/36/252217836.db2.gz OWCWZUBJQDINOO-JBLDHEPKSA-N 0 0 258.318 -1.027 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000408050671 252218072 /nfs/dbraw/zinc/21/80/72/252218072.db2.gz KQUHHZDJDAAMFT-BXKDBHETSA-N 0 0 271.317 -1.844 10 0 CAAERN CN1CCN(CC(=O)N2C[C@@H](F)C[C@H]2CO)CC1=O ZINC000408055240 252218089 /nfs/dbraw/zinc/21/80/89/252218089.db2.gz XCHQIZLXUPNFBZ-UWVGGRQHSA-N 0 0 273.308 -1.308 10 0 CAAERN CC(=O)N1CC[C@@H](C(=O)N2CCN(C(=O)[C@H](C)O)CC2)C1 ZINC000408045896 252218156 /nfs/dbraw/zinc/21/81/56/252218156.db2.gz UMCZXTYKKLZBAO-CMPLNLGQSA-N 0 0 297.355 -1.094 10 0 CAAERN C[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@H]1C(N)=O ZINC000408052616 252218279 /nfs/dbraw/zinc/21/82/79/252218279.db2.gz CDRYJQSWVOOQGR-HTQZYQBOSA-N 0 0 267.289 -1.838 10 0 CAAERN CN1CCN(C(=O)CN2C[C@H](F)C[C@H]2C(N)=O)CC1 ZINC000408046325 252218317 /nfs/dbraw/zinc/21/83/17/252218317.db2.gz WDIVHQXBCHYMEG-ZJUUUORDSA-N 0 0 272.324 -1.342 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N[C@H]2CC(=O)N(C)C2)C1 ZINC000408052505 252218472 /nfs/dbraw/zinc/21/84/72/252218472.db2.gz VJJCLADQYOCFAF-GWCFXTLKSA-N 0 0 283.328 -1.293 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000408050676 252218612 /nfs/dbraw/zinc/21/86/12/252218612.db2.gz KQUHHZDJDAAMFT-JOYOIKCWSA-N 0 0 271.317 -1.844 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)CC(=O)N(C)C)CC1 ZINC000408044772 252218654 /nfs/dbraw/zinc/21/86/54/252218654.db2.gz OUIMUTUHDQZGSM-VIFPVBQESA-N 0 0 271.317 -1.484 10 0 CAAERN CN(CC(=O)N1C[C@@H](F)C[C@H]1CO)S(C)(=O)=O ZINC000408050769 252218818 /nfs/dbraw/zinc/21/88/18/252218818.db2.gz FUXRVPXNDKKIJQ-YUMQZZPRSA-N 0 0 268.310 -1.191 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N[C@@H]2CC(=O)N(C)C2)C1 ZINC000408052510 252218832 /nfs/dbraw/zinc/21/88/32/252218832.db2.gz VJJCLADQYOCFAF-ZWNOBZJWSA-N 0 0 283.328 -1.293 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCN(C)C(=O)C2)C[C@H]1C(N)=O ZINC000408055929 252218944 /nfs/dbraw/zinc/21/89/44/252218944.db2.gz YMACDHKYHWEEQI-NXEZZACHSA-N 0 0 282.344 -1.660 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000408050675 252218954 /nfs/dbraw/zinc/21/89/54/252218954.db2.gz KQUHHZDJDAAMFT-CABZTGNLSA-N 0 0 271.317 -1.844 10 0 CAAERN COC(=O)CN1CCN(C(=O)[C@@H]2COCCN2C)CC1 ZINC000408046653 252218987 /nfs/dbraw/zinc/21/89/87/252218987.db2.gz MMMIESLPXDLUNQ-NSHDSACASA-N 0 0 285.344 -1.366 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)NCC(=O)N2CCOCC2)N(C)C1 ZINC000408045196 252218994 /nfs/dbraw/zinc/21/89/94/252218994.db2.gz DSSDEAYFCALZQC-QWRGUYRKSA-N 0 0 285.344 -1.320 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N2CC(C)(O)C2)C1 ZINC000408054399 252219072 /nfs/dbraw/zinc/21/90/72/252219072.db2.gz RUQRDOIXQVCMKV-LBPRGKRZSA-N 0 0 256.302 -1.047 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)[C@H]2COCCN2C)CCO1 ZINC000408047627 252219075 /nfs/dbraw/zinc/21/90/75/252219075.db2.gz RHNBAGBCZPZWKI-ZJUUUORDSA-N 0 0 271.317 -1.710 10 0 CAAERN CN1CCN(CC(=O)N2C[C@H](F)C[C@H]2C(N)=O)CC1=O ZINC000408054850 252219165 /nfs/dbraw/zinc/21/91/65/252219165.db2.gz VBINMEZYMHGAMH-BDAKNGLRSA-N 0 0 286.307 -1.815 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2CO)N(C)C1 ZINC000408053266 252219171 /nfs/dbraw/zinc/21/91/71/252219171.db2.gz GEYILTGJOMPZFT-RCWTZXSCSA-N 0 0 258.318 -1.340 10 0 CAAERN CNC(=O)NC(=O)CN1CCO[C@H](C)[C@H]1C(N)=O ZINC000408046125 252219194 /nfs/dbraw/zinc/21/91/94/252219194.db2.gz KAEXZRJSGRZYRC-SVRRBLITSA-N 0 0 258.278 -1.983 10 0 CAAERN COC(=O)[C@@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000408072231 252219516 /nfs/dbraw/zinc/21/95/16/252219516.db2.gz REOZPZCLRIFGHK-CIUDSAMLSA-N 0 0 297.311 -1.599 10 0 CAAERN CN(C)S(=O)(=O)CCC(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000408066596 252219735 /nfs/dbraw/zinc/21/97/35/252219735.db2.gz ZWGZKMYXMNDTSI-SFYZADRCSA-N 0 0 295.336 -1.308 10 0 CAAERN C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)CO)CC1 ZINC000408062800 252219981 /nfs/dbraw/zinc/21/99/81/252219981.db2.gz ORUSOUNZYJHJTF-NSHDSACASA-N 0 0 285.344 -1.630 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2C(=O)CN(C)C2=O)[C@@H]1C(N)=O ZINC000408061160 252220027 /nfs/dbraw/zinc/22/00/27/252220027.db2.gz JCUWXNUKKQISSM-XCBNKYQSSA-N 0 0 298.299 -2.018 10 0 CAAERN C[C@H]1OCCN(C(=O)Cn2ncn(C)c2=O)[C@@H]1C(N)=O ZINC000408066108 252220057 /nfs/dbraw/zinc/22/00/57/252220057.db2.gz UPFGUSOZUXRQFO-APPZFPTMSA-N 0 0 283.288 -2.317 10 0 CAAERN NC(=O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000408058132 252220129 /nfs/dbraw/zinc/22/01/29/252220129.db2.gz GLQFQQZBDCGZRM-QMMMGPOBSA-N 0 0 254.290 -2.248 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)[C@]2(O)CCSC2)C1 ZINC000408059440 252220367 /nfs/dbraw/zinc/22/03/67/252220367.db2.gz CGADIQOZNWWGOR-QWRGUYRKSA-N 0 0 274.342 -1.307 10 0 CAAERN COC(=O)[C@@H]1CC[C@H]1C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000408070078 252220563 /nfs/dbraw/zinc/22/05/63/252220563.db2.gz FDYIVMPWIFCXCQ-HLTSFMKQSA-N 0 0 295.295 -1.052 10 0 CAAERN CCn1cc(S(=O)(=O)N2CCOC[C@H]2C(N)=O)cn1 ZINC000408077856 252221296 /nfs/dbraw/zinc/22/12/96/252221296.db2.gz CZNBDKAVTWTVCQ-VIFPVBQESA-N 0 0 288.329 -1.222 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000408102611 252221473 /nfs/dbraw/zinc/22/14/73/252221473.db2.gz GXPJROSUXDKGIL-ZJUUUORDSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@@H]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@H]1O ZINC000408093378 252221576 /nfs/dbraw/zinc/22/15/76/252221576.db2.gz BIBMRXBPQHNQEY-HTQZYQBOSA-N 0 0 255.274 -1.233 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000408105558 252221757 /nfs/dbraw/zinc/22/17/57/252221757.db2.gz UYDXAPAMIRRRLP-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000408102607 252221841 /nfs/dbraw/zinc/22/18/41/252221841.db2.gz GXPJROSUXDKGIL-NXEZZACHSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000408100508 252221946 /nfs/dbraw/zinc/22/19/46/252221946.db2.gz YARZVWAVVYXHJQ-UWVGGRQHSA-N 0 0 282.344 -1.469 10 0 CAAERN NC(=O)[C@H]1COCCN1CC(=O)N1CCOCC1 ZINC000408081401 252221960 /nfs/dbraw/zinc/22/19/60/252221960.db2.gz VNJGJYFOIVZRAT-SECBINFHSA-N 0 0 257.290 -1.969 10 0 CAAERN C[C@@H]1CN(C)CCN1C(=O)Cn1ccc(=O)n(C)c1=O ZINC000408111367 252222003 /nfs/dbraw/zinc/22/20/03/252222003.db2.gz AODFITVIQZTHHE-SNVBAGLBSA-N 0 0 280.328 -1.291 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000408102610 252222074 /nfs/dbraw/zinc/22/20/74/252222074.db2.gz GXPJROSUXDKGIL-VHSXEESVSA-N 0 0 291.373 -1.404 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000408401365 252237499 /nfs/dbraw/zinc/23/74/99/252237499.db2.gz BOTTUNQIMPAWDL-NXEZZACHSA-N 0 0 293.389 -1.551 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000408401366 252237791 /nfs/dbraw/zinc/23/77/91/252237791.db2.gz BOTTUNQIMPAWDL-UWVGGRQHSA-N 0 0 293.389 -1.551 10 0 CAAERN CNS(=O)(=O)CC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000408404461 252238157 /nfs/dbraw/zinc/23/81/57/252238157.db2.gz OKCCTJBEKAWFOK-YUMQZZPRSA-N 0 0 250.320 -1.187 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000408402164 252238317 /nfs/dbraw/zinc/23/83/17/252238317.db2.gz GTCFOQQBTKYYAW-MRVPVSSYSA-N 0 0 277.346 -1.385 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@@H](C)N1CCOCC1 ZINC000408389882 252238328 /nfs/dbraw/zinc/23/83/28/252238328.db2.gz PAGYKKBZIHEPAO-KGYLQXTDSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@H](C)N1CCOCC1 ZINC000408389883 252238513 /nfs/dbraw/zinc/23/85/13/252238513.db2.gz PAGYKKBZIHEPAO-WCFLWFBJSA-N 0 0 299.371 -1.195 10 0 CAAERN Cn1c([O-])ncc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c1=O ZINC000408406561 252239664 /nfs/dbraw/zinc/23/96/64/252239664.db2.gz VAKIPYWDRGVTOR-VIFPVBQESA-N 0 0 296.327 -1.112 10 0 CAAERN CN1CCN(CC(=O)N[C@@H]2CCc3ncnn3C2)CC1=O ZINC000408437772 252239692 /nfs/dbraw/zinc/23/96/92/252239692.db2.gz ZGHSDJDLVQQPAU-SNVBAGLBSA-N 0 0 292.343 -1.517 10 0 CAAERN CN1CCN(CC(=O)N2CC[C@@H](CCO)C2)CC1=O ZINC000408439074 252240111 /nfs/dbraw/zinc/24/01/11/252240111.db2.gz NKZASLRUWIYHRQ-NSHDSACASA-N 0 0 269.345 -1.009 10 0 CAAERN CC(C)N(C)C(=O)CN1CCN(C(=O)CO)CC1 ZINC000408464174 252240573 /nfs/dbraw/zinc/24/05/73/252240573.db2.gz FSNSOJGLCPHSJV-UHFFFAOYSA-N 0 0 257.334 -1.010 10 0 CAAERN CN1CCN(CC(=O)N2CCO[C@@H](CO)C2)CC1=O ZINC000408439580 252240836 /nfs/dbraw/zinc/24/08/36/252240836.db2.gz SNCCCFUGGJSFPX-SNVBAGLBSA-N 0 0 271.317 -2.020 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N[C@@H]1CCCNC1=O ZINC000408453701 252240894 /nfs/dbraw/zinc/24/08/94/252240894.db2.gz SFLHQMMOZNQMLP-HTQZYQBOSA-N 0 0 277.346 -1.339 10 0 CAAERN C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1C[C@@H](O)[C@H](O)C1 ZINC000408444697 252241012 /nfs/dbraw/zinc/24/10/12/252241012.db2.gz VRGRPJQCTWXGJD-LMLFDSFASA-N 0 0 285.344 -1.864 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCN(C)C[C@H]1C ZINC000408454173 252241709 /nfs/dbraw/zinc/24/17/09/252241709.db2.gz UGLJKEGHKDGDGK-MRVPVSSYSA-N 0 0 264.351 -1.797 10 0 CAAERN CN1CCN(CC(=O)N2CCO[C@H](CO)C2)CC1=O ZINC000408439579 252241725 /nfs/dbraw/zinc/24/17/25/252241725.db2.gz SNCCCFUGGJSFPX-JTQLQIEISA-N 0 0 271.317 -2.020 10 0 CAAERN C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCS1(=O)=O ZINC000408198608 252227502 /nfs/dbraw/zinc/22/75/02/252227502.db2.gz SXAYTIOLRRSCQV-JGVFFNPUSA-N 0 0 260.315 -1.232 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)CN2CN=NC2=O)C1 ZINC000408195026 252227567 /nfs/dbraw/zinc/22/75/67/252227567.db2.gz KERNBOSYIIDDEA-SSDOTTSWSA-N 0 0 253.262 -1.292 10 0 CAAERN C[C@H](C(=O)N[C@]1(CO)CCOC1)N1CCOCC1 ZINC000408208516 252228599 /nfs/dbraw/zinc/22/85/99/252228599.db2.gz WXUFXWFJGGVKLP-PWSUYJOCSA-N 0 0 258.318 -1.025 10 0 CAAERN CN1CC[C@@H](NC(=O)NC[C@@H]2CN(C)CCO2)C1=O ZINC000408207415 252228650 /nfs/dbraw/zinc/22/86/50/252228650.db2.gz WPUFFIMTEBYXID-NXEZZACHSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@H]1C[C@@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408203777 252228754 /nfs/dbraw/zinc/22/87/54/252228754.db2.gz RXOOEVUFNQSHGG-VHSXEESVSA-N 0 0 283.328 -1.436 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N[C@H](C)C2)CC1 ZINC000408200478 252228760 /nfs/dbraw/zinc/22/87/60/252228760.db2.gz CGIUWNRMLHPNJR-GMTAPVOTSA-N 0 0 297.355 -1.047 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCNC(=O)C2)CC[S@@]1=O ZINC000408210696 252228998 /nfs/dbraw/zinc/22/89/98/252228998.db2.gz JVYAGUACVCZUQO-YYSFKGJASA-N 0 0 273.358 -1.602 10 0 CAAERN C[C@@H]1CN(CCNS(C)(=O)=O)CC[S@@]1=O ZINC000408212105 252229486 /nfs/dbraw/zinc/22/94/86/252229486.db2.gz UJOYPUMGFLBTOF-CLAHSXSESA-N 0 0 254.377 -1.012 10 0 CAAERN O=C(CN1CCS(=O)(=O)CC1)NC[C@@H]1CCC[C@@H]1O ZINC000408243908 252229706 /nfs/dbraw/zinc/22/97/06/252229706.db2.gz LNICBBKJMCFPRD-QWRGUYRKSA-N 0 0 290.385 -1.006 10 0 CAAERN C[C@@H](NC(=O)[C@H]1CN(C)CCO1)C(=O)N1CCOCC1 ZINC000408238430 252229919 /nfs/dbraw/zinc/22/99/19/252229919.db2.gz XGLMRNVFRIRGSB-GHMZBOCLSA-N 0 0 285.344 -1.320 10 0 CAAERN O=C(CN1CCS(=O)(=O)CC1)NC[C@H]1CCC[C@H]1O ZINC000408243906 252229937 /nfs/dbraw/zinc/22/99/37/252229937.db2.gz LNICBBKJMCFPRD-GHMZBOCLSA-N 0 0 290.385 -1.006 10 0 CAAERN CC(=O)NC1CN(C(=O)N[C@@H](C)CS(C)(=O)=O)C1 ZINC000408259082 252230049 /nfs/dbraw/zinc/23/00/49/252230049.db2.gz GACVOPOUTYMNEN-ZETCQYMHSA-N 0 0 277.346 -1.051 10 0 CAAERN C[C@@H](NC(=O)[C@@H]1CN(C)CCO1)C(=O)N1CCOCC1 ZINC000408238431 252230122 /nfs/dbraw/zinc/23/01/22/252230122.db2.gz XGLMRNVFRIRGSB-MNOVXSKESA-N 0 0 285.344 -1.320 10 0 CAAERN CNC(=O)NC(=O)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000408233098 252230163 /nfs/dbraw/zinc/23/01/63/252230163.db2.gz ROEROUGXYBZKLU-MRVPVSSYSA-N 0 0 282.304 -1.058 10 0 CAAERN CC(=O)NC1CN(C(=O)NC[C@H]2COCCO2)C1 ZINC000408253754 252230171 /nfs/dbraw/zinc/23/01/71/252230171.db2.gz ARWUALISUKWLHS-JTQLQIEISA-N 0 0 257.290 -1.068 10 0 CAAERN CCS(=O)(=O)N1CCN(C(=O)CC(=O)N(C)C)CC1 ZINC000408235285 252230461 /nfs/dbraw/zinc/23/04/61/252230461.db2.gz JNCRMBGMHZEQKT-UHFFFAOYSA-N 0 0 291.373 -1.041 10 0 CAAERN CNC(=O)N[C@@H]1CCN(Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000408255448 252230572 /nfs/dbraw/zinc/23/05/72/252230572.db2.gz HWAQDYNUSWPYHF-SECBINFHSA-N 0 0 295.343 -1.413 10 0 CAAERN CNC(=O)NC(=O)CN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000408233099 252230609 /nfs/dbraw/zinc/23/06/09/252230609.db2.gz ROEROUGXYBZKLU-QMMMGPOBSA-N 0 0 282.304 -1.058 10 0 CAAERN CS(=O)(=O)NCCNC(=O)[C@@H]1CCCCC(=O)N1 ZINC000408264054 252230639 /nfs/dbraw/zinc/23/06/39/252230639.db2.gz HXKGXKQIJWICHI-QMMMGPOBSA-N 0 0 277.346 -1.289 10 0 CAAERN CO[C@H]1C[C@H](C(=O)N2CC[C@H](O)C2)N(S(C)(=O)=O)C1 ZINC000408270007 252231695 /nfs/dbraw/zinc/23/16/95/252231695.db2.gz GJPQUAOTFDORMD-LPEHRKFASA-N 0 0 292.357 -1.372 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N(C)C2)C[C@H](C(N)=O)O1 ZINC000408275554 252231776 /nfs/dbraw/zinc/23/17/76/252231776.db2.gz BAWPOTCHOOBMCS-OPRDCNLKSA-N 0 0 298.343 -1.109 10 0 CAAERN C[C@@H]1CN(C(=O)NC[C@@H]2COCCO2)C[C@@H](C(N)=O)O1 ZINC000408275614 252231908 /nfs/dbraw/zinc/23/19/08/252231908.db2.gz BWXCQGFPFMZPES-BBBLOLIVSA-N 0 0 287.316 -1.314 10 0 CAAERN CC[S@](=O)CC(=O)N1CCN(C(=O)[C@@H](C)O)CC1 ZINC000408273721 252231934 /nfs/dbraw/zinc/23/19/34/252231934.db2.gz SGOPGASOGBOTQP-LZVRBXCZSA-N 0 0 276.358 -1.193 10 0 CAAERN Cn1cc(C[C@H](O)C(=O)N2C[C@H]3OCCN(C)[C@@H]3C2)cn1 ZINC000408269955 252232090 /nfs/dbraw/zinc/23/20/90/252232090.db2.gz MXROCTFVKFIYHJ-FRRDWIJNSA-N 0 0 294.355 -1.135 10 0 CAAERN CO[C@H]1C[C@H](C(=O)N2CC[C@@H](O)C2)N(S(C)(=O)=O)C1 ZINC000408267859 252232108 /nfs/dbraw/zinc/23/21/08/252232108.db2.gz GJPQUAOTFDORMD-KXUCPTDWSA-N 0 0 292.357 -1.372 10 0 CAAERN C[C@@H]1CN(C(=O)NCC(=O)N2CCCC2)C[C@H](C(N)=O)O1 ZINC000408278295 252232120 /nfs/dbraw/zinc/23/21/20/252232120.db2.gz STDKNAZJGCQEGT-NXEZZACHSA-N 0 0 298.343 -1.107 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000408296274 252232935 /nfs/dbraw/zinc/23/29/35/252232935.db2.gz BXPOSFQSGJQAFJ-RKDXNWHRSA-N 0 0 277.346 -1.923 10 0 CAAERN CNS(=O)(=O)CCNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000408286513 252233306 /nfs/dbraw/zinc/23/33/06/252233306.db2.gz MAQPARAAJPCPRQ-QMMMGPOBSA-N 0 0 292.361 -1.544 10 0 CAAERN COCCS(=O)(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000408284665 252233522 /nfs/dbraw/zinc/23/35/22/252233522.db2.gz BXGZYURHISHAFE-NXEZZACHSA-N 0 0 264.347 -1.023 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NC[C@@H]1CC[C@H](C(N)=O)O1 ZINC000408285641 252233580 /nfs/dbraw/zinc/23/35/80/252233580.db2.gz HCYVBWPALRDHTH-KXUCPTDWSA-N 0 0 298.343 -1.061 10 0 CAAERN CC1(C)C(=O)NC(=O)N1CC(=O)N1CC[C@@H](O)C1 ZINC000408293040 252233582 /nfs/dbraw/zinc/23/35/82/252233582.db2.gz WDGNSDHXAHHHEY-SSDOTTSWSA-N 0 0 255.274 -1.090 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)CS(=O)(=O)N(C)C ZINC000408292778 252233601 /nfs/dbraw/zinc/23/36/01/252233601.db2.gz DVKJNCTYPYDEKI-MRVPVSSYSA-N 0 0 277.346 -1.385 10 0 CAAERN CC(C)[C@@H](CO)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408351539 252234447 /nfs/dbraw/zinc/23/44/47/252234447.db2.gz FZJZFQKXZXFYDE-SECBINFHSA-N 0 0 279.362 -1.401 10 0 CAAERN CC(=O)N[C@H]1CCCN(C(=O)CN2CCO[C@@H](CO)C2)C1 ZINC000408323448 252234571 /nfs/dbraw/zinc/23/45/71/252234571.db2.gz YSDGVTQTANISBT-QWHCGFSZSA-N 0 0 299.371 -1.193 10 0 CAAERN COC(=O)[C@H]1CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2CO)O1 ZINC000408354381 252234605 /nfs/dbraw/zinc/23/46/05/252234605.db2.gz KKUGUIOHYUUCFL-QCLAVDOMSA-N 0 0 273.285 -1.339 10 0 CAAERN COCC(=O)NC1CN(S(=O)(=O)N2CCCC2)C1 ZINC000408351290 252234689 /nfs/dbraw/zinc/23/46/89/252234689.db2.gz CWOODWCKLZNCOG-UHFFFAOYSA-N 0 0 277.346 -1.226 10 0 CAAERN CC(C)[C@@H](CO)C(=O)N1CCN(C(=O)CO)CC1 ZINC000408352695 252234962 /nfs/dbraw/zinc/23/49/62/252234962.db2.gz UAAWPEQWTSHUOX-SNVBAGLBSA-N 0 0 258.318 -1.086 10 0 CAAERN CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000408355858 252235250 /nfs/dbraw/zinc/23/52/50/252235250.db2.gz CCEPCBIHVKPGKW-IUCAKERBSA-N 0 0 289.357 -1.337 10 0 CAAERN CCN(C)C(=O)CNC(=O)N1CCO[C@H](CO)C1 ZINC000408348812 252235394 /nfs/dbraw/zinc/23/53/94/252235394.db2.gz KPSNSOZWJJVJSY-VIFPVBQESA-N 0 0 259.306 -1.133 10 0 CAAERN CNC(=O)[C@H](CO)NS(=O)(=O)N1C[C@H](C)OC[C@@H]1C ZINC000408336404 252235417 /nfs/dbraw/zinc/23/54/17/252235417.db2.gz NVAYXJGDHJXKLL-CIUDSAMLSA-N 0 0 295.361 -1.963 10 0 CAAERN CC(C)[C@H](CO)C(=O)N1CCN(C(=O)CO)CC1 ZINC000408352694 252235424 /nfs/dbraw/zinc/23/54/24/252235424.db2.gz UAAWPEQWTSHUOX-JTQLQIEISA-N 0 0 258.318 -1.086 10 0 CAAERN COCC(=O)NC1CN(S(=O)(=O)NC(C)C)C1 ZINC000408351757 252235449 /nfs/dbraw/zinc/23/54/49/252235449.db2.gz ILBGKSIBELEWHH-UHFFFAOYSA-N 0 0 265.335 -1.324 10 0 CAAERN CNC(=O)[C@H](CO)NS(=O)(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000408336407 252235468 /nfs/dbraw/zinc/23/54/68/252235468.db2.gz NVAYXJGDHJXKLL-YIZRAAEISA-N 0 0 295.361 -1.963 10 0 CAAERN CC(C)[C@H](CO)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408351540 252235489 /nfs/dbraw/zinc/23/54/89/252235489.db2.gz FZJZFQKXZXFYDE-VIFPVBQESA-N 0 0 279.362 -1.401 10 0 CAAERN O=C(CN1CCO[C@@H](CO)C1)N1CCNC(=O)C1 ZINC000408368173 252235834 /nfs/dbraw/zinc/23/58/34/252235834.db2.gz DBZVLPMXDYBXLL-SECBINFHSA-N 0 0 257.290 -2.362 10 0 CAAERN CO[C@H]1CN(C(=O)CN2CCN(C)C(=O)C2)C[C@@H]1OC ZINC000408357196 252236245 /nfs/dbraw/zinc/23/62/45/252236245.db2.gz JDGSUWLVLHHIPK-QWRGUYRKSA-N 0 0 285.344 -1.367 10 0 CAAERN C[C@](O)(CO)CNC(=O)[C@@H]1OC[C@H]2COCC[C@@H]21 ZINC000408359826 252236588 /nfs/dbraw/zinc/23/65/88/252236588.db2.gz PKCFOOCPIYLTHD-DTHBNOIPSA-N 0 0 259.302 -1.103 10 0 CAAERN CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](CO)C1 ZINC000408371326 252236652 /nfs/dbraw/zinc/23/66/52/252236652.db2.gz AWUJYXYOYSBUIB-UWVGGRQHSA-N 0 0 294.373 -1.220 10 0 CAAERN C[C@](O)(CO)CNC(=O)[C@@H]1OC[C@@H]2COCC[C@H]12 ZINC000408359827 252236799 /nfs/dbraw/zinc/23/67/99/252236799.db2.gz PKCFOOCPIYLTHD-UXCLJVHYSA-N 0 0 259.302 -1.103 10 0 CAAERN CN1C[C@@H](NC(=O)N2CCO[C@@H](CO)C2)CC1=O ZINC000408357934 252237126 /nfs/dbraw/zinc/23/71/26/252237126.db2.gz YXODXPFAWRYPQR-DTWKUNHWSA-N 0 0 257.290 -1.380 10 0 CAAERN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CNC(=O)C1 ZINC000163687431 533040394 /nfs/dbraw/zinc/04/03/94/533040394.db2.gz RVTNQAUOJCPKDU-PRJMDXOYSA-N 0 0 256.258 -1.743 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@@H]2COCCN2C)CCO1 ZINC000408035795 291896421 /nfs/dbraw/zinc/89/64/21/291896421.db2.gz NOMQQULLPFFSDF-VHSXEESVSA-N 0 0 272.301 -1.283 10 0 CAAERN COCCC(=O)N1CCN(S(=O)(=O)C2COC2)CC1 ZINC000330271840 533172261 /nfs/dbraw/zinc/17/22/61/533172261.db2.gz WPPLZMOMWMKGME-UHFFFAOYSA-N 0 0 292.357 -1.104 10 0 CAAERN COC(=O)[C@H]1COCCN1C(=O)[C@H]1COCCN1C ZINC000408052703 291912414 /nfs/dbraw/zinc/91/24/14/291912414.db2.gz MBIPIMFKWLRGIG-NXEZZACHSA-N 0 0 272.301 -1.283 10 0 CAAERN COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H](C)OC ZINC000408229322 291919645 /nfs/dbraw/zinc/91/96/45/291919645.db2.gz PYXVHZWARZBUJZ-HTQZYQBOSA-N 0 0 279.314 -1.180 10 0 CAAERN C[C@@H]1CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C(=O)NC1=O ZINC000256170821 256688455 /nfs/dbraw/zinc/68/84/55/256688455.db2.gz BTFXIEGOSDSOGN-XSEHCYKFSA-N 0 0 260.246 -2.387 10 0 CAAERN CN(C)C(=O)[C@@]12COC[C@@H]1CN(S(C)(=O)=O)C2 ZINC000248031973 256692843 /nfs/dbraw/zinc/69/28/43/256692843.db2.gz UCBGBVUOTXHJDY-WPRPVWTQSA-N 0 0 262.331 -1.017 10 0 CAAERN Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000103461763 256701744 /nfs/dbraw/zinc/70/17/44/256701744.db2.gz SGKGZYGMLGVQHP-RSWFSCQZSA-N 0 0 258.230 -2.543 10 0 CAAERN COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000090697794 256744718 /nfs/dbraw/zinc/74/47/18/256744718.db2.gz NVZVAEZSBCORRD-HGIWHZBTSA-N 0 0 296.283 -1.366 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172751741 533324852 /nfs/dbraw/zinc/32/48/52/533324852.db2.gz DXZIMSFVHSBBSO-NXEZZACHSA-N 0 0 270.333 -1.024 10 0 CAAERN COC(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088371148 533511017 /nfs/dbraw/zinc/51/10/17/533511017.db2.gz VTXGLISBWGDGKW-SNVBAGLBSA-N 0 0 271.317 -1.708 10 0 CAAERN CO[C@H]1[C@H](O)[C@H](O)[C@@H](C)O[C@H]1COC[C@H](C)O ZINC000247899659 131107517 /nfs/dbraw/zinc/10/75/17/131107517.db2.gz VRFWOFKNCNULKN-ZDZIUTJZSA-N 0 0 250.291 -1.092 10 0 CAAERN CO[C@H]1[C@H](O)[C@@H](O)[C@@H](C)O[C@H]1COC[C@H](C)O ZINC000247899654 131107613 /nfs/dbraw/zinc/10/76/13/131107613.db2.gz VRFWOFKNCNULKN-WYVINJBVSA-N 0 0 250.291 -1.092 10 0 CAAERN CO[C@@H]1[C@H](COC[C@H](C)O)O[C@H](C)[C@@H](O)[C@@H]1O ZINC000247899651 131107641 /nfs/dbraw/zinc/10/76/41/131107641.db2.gz VRFWOFKNCNULKN-QUIJIENNSA-N 0 0 250.291 -1.092 10 0 CAAERN COCC(=O)N(C)CC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000408007721 292173193 /nfs/dbraw/zinc/17/31/93/292173193.db2.gz BOXLLQYDQKGWED-MNOVXSKESA-N 0 0 285.344 -1.367 10 0 CAAERN CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000168392915 545624374 /nfs/dbraw/zinc/62/43/74/545624374.db2.gz FTYOLWJBMHEQHJ-UWVGGRQHSA-N 0 0 292.357 -1.370 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2C[C@H](O)C[C@H]2CO)N(C)C1 ZINC000408053267 286084899 /nfs/dbraw/zinc/08/48/99/286084899.db2.gz GEYILTGJOMPZFT-VLEAKVRGSA-N 0 0 258.318 -1.340 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@H]2CC(=O)N(C)C2)C1 ZINC000284537027 286089012 /nfs/dbraw/zinc/08/90/12/286089012.db2.gz HKPKXRZPVRSSFR-CIUDSAMLSA-N 0 0 269.301 -1.434 10 0 CAAERN C[C@@H]1COCCN1CCN1CCOC[C@@H]1C(N)=O ZINC000191604776 297125499 /nfs/dbraw/zinc/12/54/99/297125499.db2.gz XFXCXXATPLRANZ-GHMZBOCLSA-N 0 0 257.334 -1.107 10 0 CAAERN CCS(=O)(=O)CC(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408063798 286592087 /nfs/dbraw/zinc/59/20/87/286592087.db2.gz SGMHRYIORFSLIQ-APPZFPTMSA-N 0 0 278.330 -1.478 10 0 CAAERN COCCN(CC(=O)N(C)C)C(=O)[C@H]1COCCN1 ZINC000088370762 292442960 /nfs/dbraw/zinc/44/29/60/292442960.db2.gz YDRIUZBPAARTRH-SNVBAGLBSA-N 0 0 273.333 -1.462 10 0 CAAERN C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899723 409320002 /nfs/dbraw/zinc/32/00/02/409320002.db2.gz CXRCVCURMBFFOL-FXQIFTODSA-N 0 0 257.290 -1.086 10 0 in-vitro CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CS(=O)(=O)N(C)C)C1 ZINC000345465050 409356814 /nfs/dbraw/zinc/35/68/14/409356814.db2.gz FYVBXXJDZQBQTM-DTWKUNHWSA-N 0 0 280.346 -1.514 10 0 CAAERN C[C@@H](C[NH+]1CCOCC1)C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000408057144 409373361 /nfs/dbraw/zinc/37/33/61/409373361.db2.gz QDKJHDMCPXMIJR-SMDDNHRTSA-N 0 0 299.371 -1.207 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2CCC(=O)N2C)[C@@H]1C(N)=O ZINC000408064799 409374828 /nfs/dbraw/zinc/37/48/28/409374828.db2.gz XVMSALWRCJTVIE-MRTMQBJTSA-N 0 0 269.301 -1.292 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CCN(C)C(=O)C2)[C@@H]1C(N)=O ZINC000408064742 409375595 /nfs/dbraw/zinc/37/55/95/409375595.db2.gz XHFKIHRZVQDYQR-SKDRFNHKSA-N 0 0 298.343 -2.138 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2CCN(C)C(=O)C2)[C@@H]1C(N)=O ZINC000408062961 409375817 /nfs/dbraw/zinc/37/58/17/409375817.db2.gz OIGRNCRRJJRNNU-KKZNHRDASA-N 0 0 283.328 -1.044 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2CCN(C)C(=O)C2)[C@@H]1C(N)=O ZINC000408062962 409376099 /nfs/dbraw/zinc/37/60/99/409376099.db2.gz OIGRNCRRJJRNNU-YWVKMMECSA-N 0 0 283.328 -1.044 10 0 CAAERN C[C@@H](C(=O)N1CCO[C@H](C)[C@H]1C(N)=O)N1CCN(C)CC1 ZINC000408063101 409376276 /nfs/dbraw/zinc/37/62/76/409376276.db2.gz PECOEGVMXBAEJR-TUAOUCFPSA-N 0 0 298.387 -1.277 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2CN(C)CCO2)[C@@H]1C(N)=O ZINC000408063493 409376447 /nfs/dbraw/zinc/37/64/47/409376447.db2.gz IZFHEVBPXLAJLG-UTLUCORTSA-N 0 0 271.317 -1.582 10 0 CAAERN CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110360016 409380354 /nfs/dbraw/zinc/38/03/54/409380354.db2.gz PEEQDXQUQQAOAN-IUCAKERBSA-N 0 0 289.357 -1.337 10 0 CAAERN CN(C)C(=O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110357979 409381911 /nfs/dbraw/zinc/38/19/11/409381911.db2.gz CZLTWMYWLXWJTL-JTQLQIEISA-N 0 0 282.344 -1.645 10 0 CAAERN Cc1ccn(CC(=O)N2CCOC[C@H]2C(N)=O)c(=O)c1 ZINC000195059821 409384697 /nfs/dbraw/zinc/38/46/97/409384697.db2.gz SDTCJTKYMBTTRJ-JTQLQIEISA-N 0 0 279.296 -1.131 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000662639824 409332026 /nfs/dbraw/zinc/33/20/26/409332026.db2.gz LMCPMHPGCBKXJK-XLPZGREQSA-N 0 0 298.311 -1.088 10 0 CAAERN C[C@H]1CN(CCNS(C)(=O)=O)C[C@H](C(N)=O)O1 ZINC000625738521 409340413 /nfs/dbraw/zinc/34/04/13/409340413.db2.gz QMVOIURNFPGBIG-JGVFFNPUSA-N 0 0 265.335 -1.890 10 0 CAAERN O=C(CN1CCC[C@H](n2cncn2)C1)N1CCNC(=O)C1 ZINC000105898407 409341418 /nfs/dbraw/zinc/34/14/18/409341418.db2.gz HFHRMYZSEBYPAP-NSHDSACASA-N 0 0 292.343 -1.127 10 0 CAAERN O=C(CN1CCC[C@@H](n2cncn2)C1)N1CCNC(=O)C1 ZINC000105898403 409341456 /nfs/dbraw/zinc/34/14/56/409341456.db2.gz HFHRMYZSEBYPAP-LLVKDONJSA-N 0 0 292.343 -1.127 10 0 CAAERN COC(=O)c1cc(=O)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2 ZINC000095921567 409342330 /nfs/dbraw/zinc/34/23/30/409342330.db2.gz GHWRPIWERNQUAK-BUJSFMDZSA-N 0 0 284.224 -1.959 10 0 CAAERN C[C@H](CNC(=O)[C@H]1COCCN1)N1CCOCC1 ZINC000237467856 409343294 /nfs/dbraw/zinc/34/32/94/409343294.db2.gz NVNWSNODFZLIIH-GHMZBOCLSA-N 0 0 257.334 -1.188 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CN(C)CCO2)C1 ZINC000345485822 409356698 /nfs/dbraw/zinc/35/66/98/409356698.db2.gz QBGXCGIELFQJFR-HBNTYKKESA-N 0 0 258.318 -1.075 10 0 CAAERN COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)CN(C)C ZINC000408429211 409408054 /nfs/dbraw/zinc/40/80/54/409408054.db2.gz JHCNRGHGPLMQHJ-MRVPVSSYSA-N 0 0 278.330 -1.653 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408449419 409410284 /nfs/dbraw/zinc/41/02/84/409410284.db2.gz FXDZEZDREKJRTG-HTQZYQBOSA-N 0 0 293.345 -2.021 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)CN2CCCS2(=O)=O)C1 ZINC000345467854 409426374 /nfs/dbraw/zinc/42/63/74/409426374.db2.gz HOEJIMAXYLFWAW-NXEZZACHSA-N 0 0 292.357 -1.370 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2CCOCC2=O)C1 ZINC000345535080 409429591 /nfs/dbraw/zinc/42/95/91/409429591.db2.gz HMVUZERPXVYQRC-VHSXEESVSA-N 0 0 272.301 -1.547 10 0 CAAERN CO[C@H]1C[C@H](CO)N(C(=O)CN2CCN(C)C(=O)C2)C1 ZINC000345498102 409430318 /nfs/dbraw/zinc/43/03/18/409430318.db2.gz CUAUBBGUYXGYBH-MNOVXSKESA-N 0 0 285.344 -1.631 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN2CCN(C)C(=O)C2)C1 ZINC000345498105 409430925 /nfs/dbraw/zinc/43/09/25/409430925.db2.gz CUAUBBGUYXGYBH-QWRGUYRKSA-N 0 0 285.344 -1.631 10 0 CAAERN O=C(CN1CCOCC1=O)N1CCO[C@@H](CO)C1 ZINC000329848880 409445140 /nfs/dbraw/zinc/44/51/40/409445140.db2.gz NLQLNNVLXRFJIM-SECBINFHSA-N 0 0 258.274 -1.935 10 0 CAAERN NC(=O)C[C@H](N)C(=O)N1CCO[C@@H](C(F)(F)F)C1 ZINC000648088539 409456431 /nfs/dbraw/zinc/45/64/31/409456431.db2.gz PTCXZFIFDTVLNB-NTSWFWBYSA-N 0 0 269.223 -1.021 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)N1CCO[C@H](C(F)(F)F)C1 ZINC000648088541 409456784 /nfs/dbraw/zinc/45/67/84/409456784.db2.gz PTCXZFIFDTVLNB-RITPCOANSA-N 0 0 269.223 -1.021 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)N[C@@H]2CCOC2)C1 ZINC000336791276 409476209 /nfs/dbraw/zinc/47/62/09/409476209.db2.gz MZMIWQHAPGXDLM-LDYMZIIASA-N 0 0 257.290 -1.203 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)N[C@H]2CCOC2)C1 ZINC000336791275 409477289 /nfs/dbraw/zinc/47/72/89/409477289.db2.gz MZMIWQHAPGXDLM-KWQFWETISA-N 0 0 257.290 -1.203 10 0 CAAERN NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000646254508 409488289 /nfs/dbraw/zinc/48/82/89/409488289.db2.gz WIGVQCYATJLANP-BQBZGAKWSA-N 0 0 283.300 -1.127 10 0 CAAERN O=C([C@@H]1CC(=O)NC(=O)N1)N1CCO[C@@H](CO)C1 ZINC000386451012 409509271 /nfs/dbraw/zinc/50/92/71/409509271.db2.gz CWRDMTAZYLPEJI-RQJHMYQMSA-N 0 0 257.246 -2.196 10 0 CAAERN CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000096030905 409512302 /nfs/dbraw/zinc/51/23/02/409512302.db2.gz BQXYYDMHMWETRR-VXJWHYQWSA-N 0 0 289.328 -1.708 10 0 CAAERN Nc1nc2n(ccn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 ZINC000044699071 409512376 /nfs/dbraw/zinc/51/23/76/409512376.db2.gz ZQUTYCUKRGSIGL-XZBKPIIZSA-N 0 0 283.244 -2.915 10 0 CAAERN C[C@@H](O)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039820438 409512643 /nfs/dbraw/zinc/51/26/43/409512643.db2.gz FFALDIDGPLUDKV-ZDLURKLDSA-N 0 0 263.250 -3.628 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCNC2=O)C[C@@H](C)O1 ZINC000657029545 409534591 /nfs/dbraw/zinc/53/45/91/409534591.db2.gz BVIXYSDNMJQDBW-IWSPIJDZSA-N 0 0 277.346 -1.182 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCNC2=O)C[C@H](C)O1 ZINC000657029544 409536435 /nfs/dbraw/zinc/53/64/35/409536435.db2.gz BVIXYSDNMJQDBW-HRDYMLBCSA-N 0 0 277.346 -1.182 10 0 CAAERN O=S1(=O)CCCN1CCN1CCOC[C@@H]1CO ZINC000661562034 409580979 /nfs/dbraw/zinc/58/09/79/409580979.db2.gz NABROLRKBGVVRQ-JTQLQIEISA-N 0 0 264.347 -1.285 10 0 CAAERN CNc1ccc(C(=O)N2CCC[C@](O)(C(N)=O)C2)cn1 ZINC000336833253 409664821 /nfs/dbraw/zinc/66/48/21/409664821.db2.gz GLHOVRGGHLWUAO-CYBMUJFWSA-N 0 0 278.312 -0.424 10 0 CAAERN NS(=O)(=O)N1CCOC[C@H](Nc2cc[nH]n2)C1 ZINC000616662499 409667944 /nfs/dbraw/zinc/66/79/44/409667944.db2.gz BDTQKFHWTBKUSD-SSDOTTSWSA-N 0 0 261.307 -1.274 10 0 CAAERN COC(=O)C=CNc1nnn(/C=C/C(=O)OC)n1 ZINC000584658588 409671216 /nfs/dbraw/zinc/67/12/16/409671216.db2.gz IRZASGXXBVDZQH-GGWOSOGESA-N 0 0 253.218 -0.585 10 0 CAAERN Cn1c(N[C@H]2CCCNC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000408374335 409721271 /nfs/dbraw/zinc/72/12/71/409721271.db2.gz ORIWIMKYVPWFNG-LURJTMIESA-N 0 0 292.299 -0.937 10 0 CAAERN CN(C[C@@H]1CN(C)CCO1)C(=O)Cn1cnc(N)n1 ZINC000633918003 409737554 /nfs/dbraw/zinc/73/75/54/409737554.db2.gz JXSIJTKFWYZLTF-VIFPVBQESA-N 0 0 268.321 -1.351 10 0 CAAERN CO[C@H]1C[C@H](CO)N(Cc2nc(N)nc(N(C)C)n2)C1 ZINC000344713632 409740499 /nfs/dbraw/zinc/74/04/99/409740499.db2.gz MOVZBCXLRKLEOA-BDAKNGLRSA-N 0 0 282.348 -0.899 10 0 CAAERN C[C@H](O)[C@@H](O)Oc1cc(O[C@H](O)[C@H](C)O)nc(N)n1 ZINC000584657096 409744612 /nfs/dbraw/zinc/74/46/12/409744612.db2.gz IAFALGAIAGTMII-FVTXQLJISA-N 0 0 275.261 -1.785 10 0 CAAERN Cc1onc(N)c1S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000408207134 409745446 /nfs/dbraw/zinc/74/54/46/409745446.db2.gz QUFRTCAOCGQPPL-ZETCQYMHSA-N 0 0 277.302 -1.053 10 0 CAAERN C[C@H](O)[C@H](O)Oc1cc(O[C@@H](O)[C@H](C)O)nc(N)n1 ZINC000584657097 409745879 /nfs/dbraw/zinc/74/58/79/409745879.db2.gz IAFALGAIAGTMII-KTLDWYAMSA-N 0 0 275.261 -1.785 10 0 CAAERN Nc1cc([C@@H]2CCN(S(N)(=O)=O)CCO2)[nH]n1 ZINC000616666725 409748624 /nfs/dbraw/zinc/74/86/24/409748624.db2.gz SXUOBNNXILTRBL-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@@H]2COCCCN2S(N)(=O)=O)[nH]n1 ZINC000616651707 409749222 /nfs/dbraw/zinc/74/92/22/409749222.db2.gz FHLTWDOWCJYCRP-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@H]2COCCN(S(N)(=O)=O)C2)[nH]n1 ZINC000616662832 409749718 /nfs/dbraw/zinc/74/97/18/409749718.db2.gz GHGGDJJEKSVGMI-ZCFIWIBFSA-N 0 0 261.307 -1.389 10 0 CAAERN Nc1nc2ncc(C[C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 ZINC000584625028 409751087 /nfs/dbraw/zinc/75/10/87/409751087.db2.gz UIPBRASDGTZNBI-WDSKDSINSA-N 0 0 267.245 -2.036 10 0 CAAERN Nc1n[nH]cc1[C@@H]1COCCN(S(N)(=O)=O)C1 ZINC000616662021 409751368 /nfs/dbraw/zinc/75/13/68/409751368.db2.gz DIWYFDVDGQWNRC-LURJTMIESA-N 0 0 261.307 -1.389 10 0 CAAERN Cc1nc2c(N)ncnc2n([C@@H]2C[C@@H](O)[C@H](CO)O2)c1=O ZINC000002525834 169802337 /nfs/dbraw/zinc/80/23/37/169802337.db2.gz MHIOPDSMXLCBHH-CSMHCCOUSA-N 0 0 293.283 -1.282 10 0 CAAERN Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2n1 ZINC000003791106 169912899 /nfs/dbraw/zinc/91/28/99/169912899.db2.gz REZWVJHKIBWHOX-JXOAFFINSA-N 0 0 269.236 -1.003 10 0 CAAERN Cc1cn([C@@H]2C[C@H](O)[C@@H](COC(N)=O)O2)c(=O)[nH]c1=O ZINC000003954199 169926311 /nfs/dbraw/zinc/92/63/11/169926311.db2.gz JRFMQYYYSBWMED-RNJXMRFFSA-N 0 0 285.256 -1.411 10 0 CAAERN C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)NCC(=O)[O-] ZINC000004761002 170013448 /nfs/dbraw/zinc/01/34/48/170013448.db2.gz KEULKIZRPKJGIH-RXMQYKEDSA-N 0 0 260.250 -3.233 10 0 CAAERN CCC[C@@H]([NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004795122 170018540 /nfs/dbraw/zinc/01/85/40/170018540.db2.gz CMTXAJGYUSTKLY-PRJMDXOYSA-N 0 0 251.304 -1.013 10 0 CAAERN CCC[C@H]([NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004795118 170018698 /nfs/dbraw/zinc/01/86/98/170018698.db2.gz CMTXAJGYUSTKLY-RNJXMRFFSA-N 0 0 251.304 -1.013 10 0 CAAERN O=C(N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O)c1ccccc1 ZINC000004886995 170036363 /nfs/dbraw/zinc/03/63/63/170036363.db2.gz VSGKVJPCJOJUBP-ONYIWYLUSA-N 0 0 283.280 -1.784 10 0 CAAERN O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000005104150 170066238 /nfs/dbraw/zinc/06/62/38/170066238.db2.gz MVORBLZUGBSUNB-CSMHCCOUSA-N 0 0 256.214 -2.010 10 0 CAAERN Nc1nc2ncc([C@@H](O)[C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 ZINC000005116986 170067498 /nfs/dbraw/zinc/06/74/98/170067498.db2.gz MOZNRKVCZZBIHM-QPPQHZFASA-N 0 0 283.244 -2.957 10 0 CAAERN Nc1nc2ncc([C@H](O)[C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1 ZINC000005116985 170067905 /nfs/dbraw/zinc/06/79/05/170067905.db2.gz MOZNRKVCZZBIHM-PIYBLCFFSA-N 0 0 283.244 -2.957 10 0 CAAERN NC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2ncnc(N)c12 ZINC000005161617 170072048 /nfs/dbraw/zinc/07/20/48/170072048.db2.gz SSAXPGYDNCGRHY-XLPZGREQSA-N 0 0 293.283 -1.247 10 0 CAAERN Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005161492 170072085 /nfs/dbraw/zinc/07/20/85/170072085.db2.gz RTGYRFMTJZYXPD-IOSLPCCCSA-N 0 0 281.272 -1.672 10 0 CAAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N[C@@H]1C=CS(=O)(=O)C1 ZINC000005224746 170077524 /nfs/dbraw/zinc/07/75/24/170077524.db2.gz PVQYKTKTVGHCKB-HTQZYQBOSA-N 0 0 292.338 -1.093 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(C)C ZINC000005234424 170078017 /nfs/dbraw/zinc/07/80/17/170078017.db2.gz CSHJQINNMOQHDM-ISUQUUIWSA-N 0 0 263.290 -1.645 10 0 in-vitro CAAERN Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000005541290 170110668 /nfs/dbraw/zinc/11/06/68/170110668.db2.gz GBBJCSTXCAQSSJ-LKHWLPBLSA-N 0 0 260.221 -1.566 10 0 CAAERN Nc1n[nH]c(NC(=O)N[C@H]2CCS(=O)(=O)C2)n1 ZINC000005612945 170119720 /nfs/dbraw/zinc/11/97/20/170119720.db2.gz ADYZDVHSWMAXGL-BYPYZUCNSA-N 0 0 260.279 -1.305 10 0 CAAERN NC(=O)c1cn(COC(CO)CO)c2ncnc(N)c12 ZINC000005932724 170157281 /nfs/dbraw/zinc/15/72/81/170157281.db2.gz MBEDXJIXQVXSPE-UHFFFAOYSA-N 0 0 281.272 -1.560 10 0 CAAERN OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005934041 170158087 /nfs/dbraw/zinc/15/80/87/170158087.db2.gz NEZJDVYDSZTRFS-GCHJQGSQSA-N 0 0 256.254 -1.135 10 0 in-vitro CAAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O ZINC000005941240 170159248 /nfs/dbraw/zinc/15/92/48/170159248.db2.gz QPVLKMICBYRPSX-KQYNXXCUSA-N 0 0 269.236 -1.003 10 0 in-vivo CAAERN NC(=O)c1cn(COCCO)c2nc(N)[nH]c(=O)c12 ZINC000005973826 170164377 /nfs/dbraw/zinc/16/43/77/170164377.db2.gz GHPMQUUXWCRSBD-UHFFFAOYSA-N 0 0 267.245 -1.628 10 0 CAAERN C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CC[C@]1(O)CNC1=O)C(=O)[O-] ZINC000006036904 170170442 /nfs/dbraw/zinc/17/04/42/170170442.db2.gz BFSBNVPBVGFFCF-WDOVLDDZSA-N 0 0 289.288 -3.095 10 0 in-vitro CAAERN [NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000006575233 170214912 /nfs/dbraw/zinc/21/49/12/170214912.db2.gz IGOYNRWLWHWAQO-SNVBAGLBSA-N 0 0 279.296 -1.127 10 0 CAAERN CNC(=S)NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000006625955 170219668 /nfs/dbraw/zinc/21/96/68/170219668.db2.gz ZYCQJYPTFJTULD-XUVCUMPTSA-N 0 0 267.307 -3.615 10 0 CAAERN Nc1nc2[nH]cc(CN[C@@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1 ZINC000006622449 170219673 /nfs/dbraw/zinc/21/96/73/170219673.db2.gz WYROLENTHWJFLR-BKPPORCPSA-N 0 0 277.284 -1.417 10 0 in-vitro CAAERN CNC(=S)NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000006625951 170219882 /nfs/dbraw/zinc/21/98/82/170219882.db2.gz ZYCQJYPTFJTULD-CJZRUXIPSA-N 0 0 267.307 -3.615 10 0 CAAERN Cc1nc2c(N)ncnc2n([C@@H]2C[C@H](O)[C@H](CO)O2)c1=O ZINC000006714248 170231664 /nfs/dbraw/zinc/23/16/64/170231664.db2.gz MHIOPDSMXLCBHH-FXQIFTODSA-N 0 0 293.283 -1.282 10 0 CAAERN Nc1nncc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000006718837 170232049 /nfs/dbraw/zinc/23/20/49/170232049.db2.gz ROKFJKIUAHNTIS-VPCXQMTMSA-N 0 0 267.245 -1.980 10 0 CAAERN C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 ZINC000007998083 170313260 /nfs/dbraw/zinc/31/32/60/170313260.db2.gz QSVZLFABRHDXRR-ZIMNBKJVSA-N 0 0 267.245 -1.930 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)CNC(=O)c1ccco1 ZINC000008144842 170321073 /nfs/dbraw/zinc/32/10/73/170321073.db2.gz NXDIRINUBALDMJ-ZETCQYMHSA-N 0 0 270.241 -1.341 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)Cc1c(C)nc(=O)[nH]c1C ZINC000008283982 170328931 /nfs/dbraw/zinc/32/89/31/170328931.db2.gz FFXVEAOLSUIMDF-VIFPVBQESA-N 0 0 283.284 -1.421 10 0 CAAERN O=c1[nH]cnc2c1n[nH]c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008577182 170341517 /nfs/dbraw/zinc/34/15/17/170341517.db2.gz MTCJZZBQNCXKAP-KSYZLYKTSA-N 0 0 268.229 -1.788 10 0 in-vivo CAAERN CN(C)S(=O)(=O)N1CCC2(CC1)NC(=O)N(C)C2=O ZINC000008769424 170355181 /nfs/dbraw/zinc/35/51/81/170355181.db2.gz DNOLQXBSYQEASM-UHFFFAOYSA-N 0 0 290.345 -1.191 10 0 CAAERN CCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000011679705 170432299 /nfs/dbraw/zinc/43/22/99/170432299.db2.gz XACKNLSZYYIACO-IWSPIJDZSA-N 0 0 256.258 -1.260 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000013783929 170594014 /nfs/dbraw/zinc/59/40/14/170594014.db2.gz OVYNGSFVYRPRCG-CRKDRTNXSA-N 0 0 297.271 -2.033 10 0 CAAERN OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014855479 170647259 /nfs/dbraw/zinc/64/72/59/170647259.db2.gz BJRNKVDFDLYUGJ-KZZRWZIVSA-N 0 0 272.253 -1.429 10 0 endogenous,in-man CAAERN COc1cccc(CNn2nnnc2N)c1OCC(N)=O ZINC000020877911 171277713 /nfs/dbraw/zinc/27/77/13/171277713.db2.gz SLUKIRRVAIJQMK-UHFFFAOYSA-N 0 0 293.287 -1.128 10 0 CAAERN CO[C@@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H]1O ZINC000022049192 171350592 /nfs/dbraw/zinc/35/05/92/171350592.db2.gz XXOSQKWOPXPGQY-MBSJRHIBSA-N 0 0 277.317 -1.255 10 0 CAAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000022052727 171351266 /nfs/dbraw/zinc/35/12/66/171351266.db2.gz QYBFXYKSDYOKTK-FNCVBFRFSA-N 0 0 263.290 -1.319 10 0 in-vitro CAAERN Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000022055441 171351386 /nfs/dbraw/zinc/35/13/86/171351386.db2.gz JRYMOPZHXMVHTA-NBBQQVJHSA-N 0 0 282.256 -2.082 10 0 in-vitro CAAERN C[C@]1(O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H](CO)[C@@H]1O ZINC000022063174 171351514 /nfs/dbraw/zinc/35/15/14/171351514.db2.gz NVKAMPJSWMHVDK-RUQSRZACSA-N 0 0 297.271 -2.297 10 0 in-vitro CAAERN CCN1CCN(C(=O)C[C@@H]2NCCNC2=O)CC1 ZINC000022213344 171374330 /nfs/dbraw/zinc/37/43/30/171374330.db2.gz FOPBMTKGSBNIHX-JTQLQIEISA-N 0 0 254.334 -1.371 10 0 CAAERN Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(C3CC3)[C@H]2O)c(=O)n1 ZINC000026734763 171496861 /nfs/dbraw/zinc/49/68/61/171496861.db2.gz BIMXFYZBQOLCAM-DLYFRVTGSA-N 0 0 283.284 -1.783 10 0 CAAERN Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000027726442 171530371 /nfs/dbraw/zinc/53/03/71/171530371.db2.gz JRYMOPZHXMVHTA-QGOVLLJGSA-N 0 0 282.256 -2.082 10 0 in-vitro CAAERN Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000031666797 171643341 /nfs/dbraw/zinc/64/33/41/171643341.db2.gz DVGWFQILDUEEGX-FJFJXFQQSA-N 0 0 282.260 -2.398 10 0 CAAERN Cc1nnc(SCC(=O)N2CCN(C)CC2)n(N)c1=O ZINC000032521173 171731942 /nfs/dbraw/zinc/73/19/42/171731942.db2.gz VEKUDLUWRNRJIZ-UHFFFAOYSA-N 0 0 298.372 -1.473 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N(C)C)nc1=O ZINC000033903022 171825494 /nfs/dbraw/zinc/82/54/94/171825494.db2.gz WFCJCYSSTXNUED-QCNRFFRDSA-N 0 0 285.300 -1.425 10 0 CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@H](n3cnc(C(N)=O)n3)[C@@H]2O1 ZINC000034175384 171833485 /nfs/dbraw/zinc/83/34/85/171833485.db2.gz GFAYNBSWGHNOGJ-IBNKKVAHSA-N 0 0 284.272 -1.213 10 0 CAAERN CNS(=O)(=O)c1cc(C(=O)NCCO)n(C)c1 ZINC000035118311 171988808 /nfs/dbraw/zinc/98/88/08/171988808.db2.gz YZLYWEMGHNOXRO-UHFFFAOYSA-N 0 0 261.303 -1.345 10 0 CAAERN O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC[C@@H](CO)C1 ZINC000035150136 172013118 /nfs/dbraw/zinc/01/31/18/172013118.db2.gz LRRFRNNXFQZJAS-SSDOTTSWSA-N 0 0 253.258 -1.092 10 0 CAAERN CC[C@]1(C)NC(=O)N(CC(=O)NCC(=O)OC)C1=O ZINC000035153764 172016482 /nfs/dbraw/zinc/01/64/82/172016482.db2.gz YFAFUQFBWKDOOO-NSHDSACASA-N 0 0 271.273 -1.004 10 0 CAAERN COC(=O)CNC(=O)CCN1C(=O)NC(C)(C)C1=O ZINC000035161113 172020901 /nfs/dbraw/zinc/02/09/01/172020901.db2.gz OVNWDPKROSWOGE-UHFFFAOYSA-N 0 0 271.273 -1.004 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@H](NC(N)=O)C(C)C ZINC000035162502 172022660 /nfs/dbraw/zinc/02/26/60/172022660.db2.gz KXBHDELGXJORLT-NKWVEPMBSA-N 0 0 261.278 -1.671 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035162439 172022729 /nfs/dbraw/zinc/02/27/29/172022729.db2.gz ABOXGMBRYCDMDO-RXMQYKEDSA-N 0 0 257.202 -2.673 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035162440 172022978 /nfs/dbraw/zinc/02/29/78/172022978.db2.gz ABOXGMBRYCDMDO-YFKPBYRVSA-N 0 0 257.202 -2.673 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(N)=O ZINC000035162497 172023008 /nfs/dbraw/zinc/02/30/08/172023008.db2.gz OMVLDSXPPQLKLT-YUMQZZPRSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000035162446 172023046 /nfs/dbraw/zinc/02/30/46/172023046.db2.gz DVKFLIKEZRQUGR-YFKPBYRVSA-N 0 0 257.202 -2.261 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN(C(C)=O)C1 ZINC000035162768 172023612 /nfs/dbraw/zinc/02/36/12/172023612.db2.gz GGCDOLXJCGMBOC-NXEZZACHSA-N 0 0 272.301 -1.105 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1ccc(OCC(N)=O)cc1 ZINC000035163990 172025343 /nfs/dbraw/zinc/02/53/43/172025343.db2.gz VIAWVRDPKLKEKM-JTQLQIEISA-N 0 0 296.279 -1.186 10 0 CAAERN COC(=O)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(C)C ZINC000035175620 172028516 /nfs/dbraw/zinc/02/85/16/172028516.db2.gz CAZXDSQNVWPHSU-SSDOTTSWSA-N 0 0 269.257 -1.009 10 0 CAAERN O=C(C=C1CC(=O)NC(=O)N1)N1CCC(O)CC1 ZINC000035187552 172042425 /nfs/dbraw/zinc/04/24/25/172042425.db2.gz RWOLUVABYBVPCZ-UHFFFAOYSA-N 0 0 253.258 -1.411 10 0 CAAERN C[C@@H](NC(=O)CNC(=O)c1ccc(N)cc1)C(N)=O ZINC000035206831 172051482 /nfs/dbraw/zinc/05/14/82/172051482.db2.gz PIRBBAASWMFEDT-SSDOTTSWSA-N 0 0 264.285 -1.011 10 0 CAAERN CS(=O)(=O)NCCNC(=O)C1=NNC(=O)CC1 ZINC000035207791 172052794 /nfs/dbraw/zinc/05/27/94/172052794.db2.gz YBXVCQOISBQVPU-UHFFFAOYSA-N 0 0 262.291 -2.082 10 0 CAAERN CCOC(=O)C(NC(=O)C1=NNC(=O)CC1)C(=O)OCC ZINC000035219455 172060211 /nfs/dbraw/zinc/06/02/11/172060211.db2.gz UFWDDMPIAIHUSD-UHFFFAOYSA-N 0 0 299.283 -1.137 10 0 CAAERN COC(=O)CN(C)C(=O)C=C1CC(=O)NC(=O)N1 ZINC000035219538 172060592 /nfs/dbraw/zinc/06/05/92/172060592.db2.gz KIXYAMXKCWDFBU-UHFFFAOYSA-N 0 0 255.230 -1.763 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1cnc2ccccn2c1=O ZINC000035219586 172060613 /nfs/dbraw/zinc/06/06/13/172060613.db2.gz QPPDTJNKLZFLTF-SECBINFHSA-N 0 0 291.263 -1.042 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCCC[C@H]2CO)c1=O ZINC000035238703 172076419 /nfs/dbraw/zinc/07/64/19/172076419.db2.gz QWLPSWSYZNVNNY-JTQLQIEISA-N 0 0 281.312 -1.080 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](CO)C2)c1=O ZINC000035248374 172079539 /nfs/dbraw/zinc/07/95/39/172079539.db2.gz AIXIQZCJZOKKFM-SNVBAGLBSA-N 0 0 281.312 -1.222 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)CSC[C@@H]([NH3+])C(=O)[O-])C1 ZINC000035296442 172108621 /nfs/dbraw/zinc/10/86/21/172108621.db2.gz JOFNTZLSBHEEHE-HTQZYQBOSA-N 0 0 289.357 -1.145 10 0 CAAERN NC(=O)CCS(=O)(=O)CCSC[C@H]([NH3+])C(=O)[O-] ZINC000035296309 172108742 /nfs/dbraw/zinc/10/87/42/172108742.db2.gz GUEBWSMPNRNNRI-LURJTMIESA-N 0 0 284.359 -1.578 10 0 CAAERN COC(=O)[C@@H](NC(=O)C(=O)NCC(N)=S)C(C)C ZINC000035346718 172139856 /nfs/dbraw/zinc/13/98/56/172139856.db2.gz HTIHRNLYBFTINC-ZETCQYMHSA-N 0 0 275.330 -1.298 10 0 CAAERN CS(=O)(=O)N1CCN(C(=O)C[NH2+]CC(=O)[O-])CC1 ZINC000035385128 172167444 /nfs/dbraw/zinc/16/74/44/172167444.db2.gz KKUINOWLRKFWMB-UHFFFAOYSA-N 0 0 279.318 -2.236 10 0 CAAERN C[C@]1(NC(=O)C[NH2+]CCC(=O)[O-])CCS(=O)(=O)C1 ZINC000035385946 172167940 /nfs/dbraw/zinc/16/79/40/172167940.db2.gz LYEPCBVZGIGVAH-JTQLQIEISA-N 0 0 278.330 -1.256 10 0 CAAERN CN(CC(=O)NC1CC1)C(=O)C[NH2+]CCC(=O)[O-] ZINC000035385962 172168072 /nfs/dbraw/zinc/16/80/72/172168072.db2.gz HAFBMWFAIUIKHO-UHFFFAOYSA-N 0 0 257.290 -1.212 10 0 CAAERN CS(=O)(=O)N1CCN(C(=O)C[NH2+]CCC(=O)[O-])CC1 ZINC000035386240 172168228 /nfs/dbraw/zinc/16/82/28/172168228.db2.gz MJGJOHSQVWGMID-UHFFFAOYSA-N 0 0 293.345 -1.846 10 0 CAAERN O=C([O-])CC[NH2+]CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000035386494 172168847 /nfs/dbraw/zinc/16/88/47/172168847.db2.gz NLQNAUXLGYTUFP-ZETCQYMHSA-N 0 0 264.303 -1.646 10 0 CAAERN CN(C(=O)C[NH2+]CCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035386374 172168987 /nfs/dbraw/zinc/16/89/87/172168987.db2.gz JEFUKIFLPSWDLS-MRVPVSSYSA-N 0 0 278.330 -1.304 10 0 CAAERN NC(=O)[C@@H]1CCCN(C(=O)C[NH2+]CCC(=O)[O-])C1 ZINC000035386686 172169218 /nfs/dbraw/zinc/16/92/18/172169218.db2.gz NRBPABKXPHBMFB-MRVPVSSYSA-N 0 0 257.290 -1.225 10 0 CAAERN CC(=O)N1CCN(C(=O)C[NH2+]CCC(=O)[O-])CC1 ZINC000035386628 172169227 /nfs/dbraw/zinc/16/92/27/172169227.db2.gz MNFPIWXCSIOKND-UHFFFAOYSA-N 0 0 257.290 -1.259 10 0 CAAERN C[C@H]([NH2+]CC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000035387785 172169373 /nfs/dbraw/zinc/16/93/73/172169373.db2.gz AFFRCUGTRWTOCN-QMMMGPOBSA-N 0 0 293.345 -1.847 10 0 CAAERN C[C@H]([NH2+]CCS(=O)(=O)CCC(N)=O)C(=O)[O-] ZINC000035387311 172169390 /nfs/dbraw/zinc/16/93/90/172169390.db2.gz NPEBMYWBJWHBRX-LURJTMIESA-N 0 0 252.292 -1.661 10 0 CAAERN CC(=O)N1CCN(C(=O)C[NH2+][C@H](C)C(=O)[O-])CC1 ZINC000035388554 172170510 /nfs/dbraw/zinc/17/05/10/172170510.db2.gz VVLSMKYNMBSPTO-MRVPVSSYSA-N 0 0 257.290 -1.260 10 0 CAAERN CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C)C(=O)[O-])CC1 ZINC000035388553 172171036 /nfs/dbraw/zinc/17/10/36/172171036.db2.gz VVLSMKYNMBSPTO-QMMMGPOBSA-N 0 0 257.290 -1.260 10 0 CAAERN C[C@H]([NH2+]CC(=O)N1CCC[C@@H](C(N)=O)C1)C(=O)[O-] ZINC000035388615 172171314 /nfs/dbraw/zinc/17/13/14/172171314.db2.gz DUZJEMRZOIZKIV-JGVFFNPUSA-N 0 0 257.290 -1.227 10 0 CAAERN C[C@@H]([NH2+]CC(=O)N1CCC[C@@H](C(N)=O)C1)C(=O)[O-] ZINC000035388616 172171500 /nfs/dbraw/zinc/17/15/00/172171500.db2.gz DUZJEMRZOIZKIV-HTQZYQBOSA-N 0 0 257.290 -1.227 10 0 CAAERN CC(=O)NCCNC(=O)C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000035391466 172175588 /nfs/dbraw/zinc/17/55/88/172175588.db2.gz PNKVGTHSCOQPBE-SNVBAGLBSA-N 0 0 259.306 -1.063 10 0 CAAERN C[C@@H](O)CNC(=O)CCS(=O)(=O)N1CCOCC1 ZINC000035609310 172294227 /nfs/dbraw/zinc/29/42/27/172294227.db2.gz JISXHMYCDRKGMW-SECBINFHSA-N 0 0 280.346 -1.465 10 0 CAAERN C[C@H](CO)NC(=O)CCS(=O)(=O)N1CCOCC1 ZINC000035609111 172294383 /nfs/dbraw/zinc/29/43/83/172294383.db2.gz OUMZYNUTVCZOCO-SECBINFHSA-N 0 0 280.346 -1.465 10 0 CAAERN CC[C@H](CO)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035610165 172295606 /nfs/dbraw/zinc/29/56/06/172295606.db2.gz AYNGTTZYEPTOMW-RXMQYKEDSA-N 0 0 263.275 -1.888 10 0 CAAERN CC[C@@H](CO)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035610136 172295906 /nfs/dbraw/zinc/29/59/06/172295906.db2.gz PPWFJFGBJIJGOA-YUMQZZPRSA-N 0 0 271.360 -1.136 10 0 CAAERN CC(C)(CO)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035610522 172296046 /nfs/dbraw/zinc/29/60/46/172296046.db2.gz HLVWRHIPBBMUFV-UHFFFAOYSA-N 0 0 263.275 -1.888 10 0 CAAERN CC(C)(CO)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035610509 172296309 /nfs/dbraw/zinc/29/63/09/172296309.db2.gz WFZRZPWHXYPRHK-ZETCQYMHSA-N 0 0 271.360 -1.136 10 0 CAAERN C[C@@H](CO)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035610983 172297187 /nfs/dbraw/zinc/29/71/87/172297187.db2.gz KDEPLKIIDMALEZ-NKWVEPMBSA-N 0 0 257.333 -1.526 10 0 CAAERN O=S(=O)([C@H]1CCS(=O)(=O)C1)N1CCC(O)CC1 ZINC000035612099 172298889 /nfs/dbraw/zinc/29/88/89/172298889.db2.gz RHISOXYAKVBJMG-VIFPVBQESA-N 0 0 283.371 -1.040 10 0 CAAERN O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCC(O)CC1 ZINC000035612098 172298977 /nfs/dbraw/zinc/29/89/77/172298977.db2.gz RHISOXYAKVBJMG-SECBINFHSA-N 0 0 283.371 -1.040 10 0 CAAERN O=C([O-])C[NH+]1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000035680098 172351159 /nfs/dbraw/zinc/35/11/59/172351159.db2.gz QDJMEWTVXYWQLW-UHFFFAOYSA-N 0 0 268.273 -1.519 10 0 CAAERN CCNC(=O)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680535 172351418 /nfs/dbraw/zinc/35/14/18/172351418.db2.gz ZRNZDYRHMMNTCU-UHFFFAOYSA-N 0 0 272.305 -1.466 10 0 CAAERN O=C([O-])C[NH+]1CCN(CC(=O)N2CCOC2=O)CC1 ZINC000035680670 172352783 /nfs/dbraw/zinc/35/27/83/172352783.db2.gz ZCFULQDVHIVSEW-UHFFFAOYSA-N 0 0 271.273 -1.333 10 0 CAAERN COCCNC(=O)[C@H](C)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680779 172352932 /nfs/dbraw/zinc/35/29/32/172352932.db2.gz PROQJTBZXFZQFN-JTQLQIEISA-N 0 0 273.333 -1.160 10 0 CAAERN O=C([O-])CC[NH+]1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000035680957 172353113 /nfs/dbraw/zinc/35/31/13/172353113.db2.gz WHGRKPARDYKZBT-UHFFFAOYSA-N 0 0 268.273 -1.065 10 0 CAAERN O=C([O-])CC[NH+]1CCN(C(=O)Cn2cncn2)CC1 ZINC000035680956 172353226 /nfs/dbraw/zinc/35/32/26/172353226.db2.gz JMTVXWFNFNXILX-UHFFFAOYSA-N 0 0 267.289 -1.103 10 0 CAAERN C[C@H](C(=O)NC(N)=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687287 172355066 /nfs/dbraw/zinc/35/50/66/172355066.db2.gz QWKVHOALLRWHMU-MRVPVSSYSA-N 0 0 272.305 -1.338 10 0 CAAERN C[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C(N)=O ZINC000035795237 172419958 /nfs/dbraw/zinc/41/99/58/172419958.db2.gz RKHPHSOFSJJCQS-PHDIDXHHSA-N 0 0 251.308 -2.262 10 0 CAAERN CCNC(=O)[C@@H](C)NC(=O)[C@H](N)CCS(C)(=O)=O ZINC000036135278 172458219 /nfs/dbraw/zinc/45/82/19/172458219.db2.gz DNGHCUJWLQZDME-HTQZYQBOSA-N 0 0 279.362 -1.611 10 0 CAAERN C[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C(=O)N(C)C ZINC000036135910 172458852 /nfs/dbraw/zinc/45/88/52/172458852.db2.gz DSDAKZJXXUYNAK-HTQZYQBOSA-N 0 0 279.362 -1.659 10 0 CAAERN Nc1cc(S(=O)(=O)NCCS(N)(=O)=O)ccc1O ZINC000036744613 172672546 /nfs/dbraw/zinc/67/25/46/172672546.db2.gz KHQFZGYPUNNQMZ-UHFFFAOYSA-N 0 0 295.342 -1.459 10 0 CAAERN COC(=O)CN(C)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000036817776 172731422 /nfs/dbraw/zinc/73/14/22/172731422.db2.gz NUHCMKUXKTXYBS-ZETCQYMHSA-N 0 0 285.343 -1.392 10 0 CAAERN CN(CCC(N)=S)C(=O)CN1C(=O)CNC1=O ZINC000037144645 172983347 /nfs/dbraw/zinc/98/33/47/172983347.db2.gz GSABRCADKFTOJQ-UHFFFAOYSA-N 0 0 258.303 -1.327 10 0 CAAERN CCCN1CCN(C(=O)C(=O)NCC(N)=S)CC1 ZINC000037244494 173059379 /nfs/dbraw/zinc/05/93/79/173059379.db2.gz KHLNOXJSOHPGPL-UHFFFAOYSA-N 0 0 272.374 -1.057 10 0 CAAERN CNC(=O)CN(C)C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000037271537 173083400 /nfs/dbraw/zinc/08/34/00/173083400.db2.gz XRKDJGWIBAYOCL-ZETCQYMHSA-N 0 0 265.335 -2.047 10 0 CAAERN CN(C)C(=O)CN(C)S(=O)(=O)c1c[nH]nc1N ZINC000037559016 173269451 /nfs/dbraw/zinc/26/94/51/173269451.db2.gz PMJCXUDGOCWPCD-UHFFFAOYSA-N 0 0 261.307 -1.299 10 0 CAAERN CCn1cc(S(=O)(=O)NCC(=O)NC)c(N)n1 ZINC000037558926 173269690 /nfs/dbraw/zinc/26/96/90/173269690.db2.gz JKMOHFVIULLFGL-UHFFFAOYSA-N 0 0 261.307 -1.491 10 0 CAAERN CCNC(=O)CNS(=O)(=O)c1cn(CC)nc1N ZINC000037559422 173269783 /nfs/dbraw/zinc/26/97/83/173269783.db2.gz WJFRLIJWVJLUHP-UHFFFAOYSA-N 0 0 275.334 -1.100 10 0 CAAERN NC(=O)[C@@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037558562 173269956 /nfs/dbraw/zinc/26/99/56/173269956.db2.gz KCVLEVIJYTUEJE-YFKPBYRVSA-N 0 0 259.291 -1.370 10 0 CAAERN CC(C)N(CC(N)=O)S(=O)(=O)c1cn(C)nc1N ZINC000037559504 173270666 /nfs/dbraw/zinc/27/06/66/173270666.db2.gz VUUCPLGRSDDILZ-UHFFFAOYSA-N 0 0 275.334 -1.113 10 0 CAAERN C[NH+]1CCN(CCNS(=O)(=O)CCC(=O)[O-])CC1 ZINC000037759639 173684850 /nfs/dbraw/zinc/68/48/50/173684850.db2.gz OXLRBBFBCSHMCH-UHFFFAOYSA-N 0 0 279.362 -1.372 10 0 CAAERN C[C@H](CN1CCCC1=O)NC(=O)[C@@H](N)CC(N)=O ZINC000037769329 173700417 /nfs/dbraw/zinc/70/04/17/173700417.db2.gz KZFZBSVQIJUUGO-SFYZADRCSA-N 0 0 256.306 -1.684 10 0 CAAERN CCOC(=O)[C@H]1CSCCN1C(=O)[C@H](N)CC(N)=O ZINC000037803901 173743491 /nfs/dbraw/zinc/74/34/91/173743491.db2.gz NGSMUPPTHLUTCM-HTQZYQBOSA-N 0 0 289.357 -1.304 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)NC1CC1 ZINC000037806322 173748740 /nfs/dbraw/zinc/74/87/40/173748740.db2.gz APZRUZMDSNMLAD-RKDXNWHRSA-N 0 0 268.317 -1.541 10 0 CAAERN COC(=O)CN1CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000037825945 173782238 /nfs/dbraw/zinc/78/22/38/173782238.db2.gz ADYHZEDYSBHMQE-QMMMGPOBSA-N 0 0 272.305 -2.494 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)C1=NNC(=O)CC1 ZINC000037842367 173800199 /nfs/dbraw/zinc/80/01/99/173800199.db2.gz PGWZHGWXVPAWLN-MRVPVSSYSA-N 0 0 252.274 -1.011 10 0 CAAERN Cn1c(N)c(NC[C@H]2COCCO2)c(=O)[nH]c1=O ZINC000037999440 173961638 /nfs/dbraw/zinc/96/16/38/173961638.db2.gz WFQCRFQNYHYNOM-LURJTMIESA-N 0 0 256.262 -1.517 10 0 CAAERN Cn1cnnc1CNS(=O)(=O)c1ccc(=O)[nH]c1 ZINC000038008182 173972558 /nfs/dbraw/zinc/97/25/58/173972558.db2.gz RNHNYHMARDZZSI-UHFFFAOYSA-N 0 0 269.286 -1.018 10 0 CAAERN COC(=O)Cn1cc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cn1 ZINC000038030001 174021318 /nfs/dbraw/zinc/02/13/18/174021318.db2.gz PKWXMYNMPGKGGU-UHFFFAOYSA-N 0 0 293.239 -1.315 10 0 CAAERN Cn1c(N)c(NCCCS(C)(=O)=O)c(=O)[nH]c1=O ZINC000038048346 174059537 /nfs/dbraw/zinc/05/95/37/174059537.db2.gz VRZQPDAXQXJTCZ-UHFFFAOYSA-N 0 0 276.318 -1.498 10 0 CAAERN NC(=S)CNC(=O)C(=O)NC[C@@H]1COCCO1 ZINC000038063037 174074898 /nfs/dbraw/zinc/07/48/98/174074898.db2.gz HTUQWVLZHLLXCR-ZCFIWIBFSA-N 0 0 261.303 -2.080 10 0 CAAERN NC(=O)C[C@H](N)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000038083658 174093557 /nfs/dbraw/zinc/09/35/57/174093557.db2.gz GSBFDUKUZFAKHG-BQBZGAKWSA-N 0 0 263.319 -2.260 10 0 CAAERN CCOC(=O)N1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000038100950 174116290 /nfs/dbraw/zinc/11/62/90/174116290.db2.gz BAZLQYRSIFQIFW-MRVPVSSYSA-N 0 0 272.305 -1.510 10 0 CAAERN CCOC(=O)CN(C(=O)[C@H](N)CC(N)=O)C(C)C ZINC000038101164 174116314 /nfs/dbraw/zinc/11/63/14/174116314.db2.gz CMHBXVFZMZRSTE-MRVPVSSYSA-N 0 0 259.306 -1.011 10 0 CAAERN COC(=O)N1CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000038101776 174117798 /nfs/dbraw/zinc/11/77/98/174117798.db2.gz YTMPMJYZWPNYHB-ZETCQYMHSA-N 0 0 258.278 -1.900 10 0 CAAERN Cc1n[nH]c(C)c1C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038102264 174118490 /nfs/dbraw/zinc/11/84/90/174118490.db2.gz WATFEKSBMIGVIF-UHFFFAOYSA-N 0 0 287.345 -1.012 10 0 CAAERN N=C1NC(=O)CN1CCNCCN1CC(=O)N=C1N ZINC000038647667 174150559 /nfs/dbraw/zinc/15/05/59/174150559.db2.gz GATGYMBYAYXMFM-UHFFFAOYSA-N 0 0 267.293 -2.901 10 0 CAAERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@H](CO)C(=O)[O-] ZINC000039809274 174173444 /nfs/dbraw/zinc/17/34/44/174173444.db2.gz LAYSXAOGWHKNED-SVRRBLITSA-N 0 0 261.278 -2.352 10 0 CAAERN O=C(N[C@H]1C=CS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1 ZINC000040166537 174198080 /nfs/dbraw/zinc/19/80/80/174198080.db2.gz NDIGSORJMGTWNO-YUMQZZPRSA-N 0 0 294.354 -1.217 10 0 CAAERN O=S(=O)(C1=CCS(=O)(=O)C1)N1CCOCC1 ZINC000040166325 174198118 /nfs/dbraw/zinc/19/81/18/174198118.db2.gz LDXBWUPZZMJHFB-UHFFFAOYSA-N 0 0 267.328 -1.039 10 0 CAAERN O=CN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000040166473 174198130 /nfs/dbraw/zinc/19/81/30/174198130.db2.gz WUXMAPJUFQAESC-SECBINFHSA-N 0 0 275.330 -1.343 10 0 CAAERN O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@H]1C=CS(=O)(=O)C1 ZINC000040166536 174198226 /nfs/dbraw/zinc/19/82/26/174198226.db2.gz NDIGSORJMGTWNO-JGVFFNPUSA-N 0 0 294.354 -1.217 10 0 CAAERN O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1CCS(=O)(=O)C1 ZINC000040166541 174198268 /nfs/dbraw/zinc/19/82/68/174198268.db2.gz PKXUMEXGVIJIJG-BIIVOSGPSA-N 0 0 294.354 -1.636 10 0 CAAERN O=CN1CCN(C(=S)N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000040166484 174198282 /nfs/dbraw/zinc/19/82/82/174198282.db2.gz ZEQWTBRPASMEBX-VIFPVBQESA-N 0 0 291.398 -1.178 10 0 CAAERN O=CN1CCN(C(=S)N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000040166483 174198349 /nfs/dbraw/zinc/19/83/49/174198349.db2.gz ZEQWTBRPASMEBX-SECBINFHSA-N 0 0 291.398 -1.178 10 0 CAAERN O=C(N[C@H]1C=CS(=O)(=O)C1)N(CCO)CCO ZINC000040166962 174198535 /nfs/dbraw/zinc/19/85/35/174198535.db2.gz WTCCZXWKMCESPE-QMMMGPOBSA-N 0 0 264.303 -1.707 10 0 CAAERN Cc1c(C(N)=O)c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000040570391 174338288 /nfs/dbraw/zinc/33/82/88/174338288.db2.gz UBNIDZBNAYIMGG-UHFFFAOYSA-N 0 0 263.257 -1.378 10 0 CAAERN COC[C@@H](O)CN(C)C(=O)C=C1CC(=O)NC(=O)N1 ZINC000042502885 174760885 /nfs/dbraw/zinc/76/08/85/174760885.db2.gz CNSIVGMLJOWURG-QMMMGPOBSA-N 0 0 271.273 -1.929 10 0 CAAERN COC[C@@H](O)CN(C)C(=O)CN1CSCC1=O ZINC000042502036 174760974 /nfs/dbraw/zinc/76/09/74/174760974.db2.gz MYBQAPNUNISTNI-QMMMGPOBSA-N 0 0 262.331 -1.015 10 0 CAAERN COC[C@H](O)CN(C)C(=O)[C@@H]1CCCN1S(C)(=O)=O ZINC000042503048 174761573 /nfs/dbraw/zinc/76/15/73/174761573.db2.gz GJKSURCLGVPRGC-ZJUUUORDSA-N 0 0 294.373 -1.124 10 0 CAAERN CCN(CC(=O)NC)C(=O)C(=O)NCC(N)=S ZINC000042516826 174767770 /nfs/dbraw/zinc/76/77/70/174767770.db2.gz RBEWZZRUJBJYDP-UHFFFAOYSA-N 0 0 260.319 -2.017 10 0 CAAERN COC[C@H](O)CN(C)C(=O)C(=O)NCC(N)=S ZINC000042526260 174776440 /nfs/dbraw/zinc/77/64/40/174776440.db2.gz USCVNCBWNOMKSS-ZCFIWIBFSA-N 0 0 263.319 -2.146 10 0 CAAERN CCOC(=O)CN(CC)C(=O)C(=O)NCC(N)=S ZINC000042559638 174795340 /nfs/dbraw/zinc/79/53/40/174795340.db2.gz MZXOJPCILPMJMF-UHFFFAOYSA-N 0 0 275.330 -1.200 10 0 CAAERN C[C@H](NC(=O)C(=O)NCC(N)=S)C(=O)N(C)C ZINC000042573381 174801222 /nfs/dbraw/zinc/80/12/22/174801222.db2.gz CAPFYVUBHXDXGN-YFKPBYRVSA-N 0 0 260.319 -2.018 10 0 CAAERN O=C1NC(=S)N[C@]12O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O ZINC000044171066 175148443 /nfs/dbraw/zinc/14/84/43/175148443.db2.gz OEWLGQKSTDZKFN-FBAAROJDSA-N 0 0 264.259 -3.839 10 0 CAAERN O=c1[nH]cc(S(=O)(=O)NC[C@H](O)C2CC2)c(=O)[nH]1 ZINC000071304381 176115141 /nfs/dbraw/zinc/11/51/41/176115141.db2.gz JLDKILVIVBFKNL-LURJTMIESA-N 0 0 275.286 -1.888 10 0 CAAERN COC(=O)C[C@H](NC(=O)CN1CC[NH2+]CC1)C(=O)[O-] ZINC000071337568 176128155 /nfs/dbraw/zinc/12/81/55/176128155.db2.gz FWVSQDOSXMRPAP-QMMMGPOBSA-N 0 0 273.289 -1.976 10 0 CAAERN COCC(=O)Nn1ccc2c(nnc3ncnn32)c1=O ZINC000072466654 176405980 /nfs/dbraw/zinc/40/59/80/176405980.db2.gz BNARVNQONOFWLE-UHFFFAOYSA-N 0 0 275.228 -1.449 10 0 CAAERN C[NH+](C)CCCN1CCN(CC(=O)[O-])S1(=O)=O ZINC000076371783 177008083 /nfs/dbraw/zinc/00/80/83/177008083.db2.gz IKYDGIHUNWHYJV-UHFFFAOYSA-N 0 0 265.335 -1.115 10 0 CAAERN CS(=O)(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000076663890 177049914 /nfs/dbraw/zinc/04/99/14/177049914.db2.gz QYACTGVXKNCAQX-SSDOTTSWSA-N 0 0 257.333 -1.573 10 0 CAAERN CCS(=O)(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000076711557 177068235 /nfs/dbraw/zinc/06/82/35/177068235.db2.gz NMOXHEPZYCARJB-MRVPVSSYSA-N 0 0 271.360 -1.183 10 0 CAAERN O=C(NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O)C1CC1 ZINC000077265331 177246674 /nfs/dbraw/zinc/24/66/74/177246674.db2.gz QKCMZXGFPRLAET-MXWKQRLJSA-N 0 0 256.302 -1.371 10 0 CAAERN O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O ZINC000077286849 177249474 /nfs/dbraw/zinc/24/94/74/177249474.db2.gz RPZDLTVHZJHPAW-JFWOZONXSA-N 0 0 252.230 -1.240 10 0 in-vitro CAAERN Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO ZINC000077300654 177250820 /nfs/dbraw/zinc/25/08/20/177250820.db2.gz HMUOMFLFUUHUPE-BWZBUEFSSA-N 0 0 257.246 -2.042 10 0 in-vitro CAAERN CN([C@@H](CC[NH3+])C(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000077431811 177267527 /nfs/dbraw/zinc/26/75/27/177267527.db2.gz BWHJUMYWUPOFHY-YUMQZZPRSA-N 0 0 250.320 -1.093 10 0 CAAERN Cn1c(=O)ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000078417210 177339702 /nfs/dbraw/zinc/33/97/02/177339702.db2.gz UTQUILVPBZEHTK-ZITKLIBNSA-N 0 0 258.230 -2.842 10 0 CAAERN CNc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 ZINC000078448293 177342544 /nfs/dbraw/zinc/34/25/44/177342544.db2.gz LZCNWAXLJWBRJE-VCGXYPBASA-N 0 0 257.246 -2.104 10 0 CAAERN CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000575169755 335074948 /nfs/dbraw/zinc/07/49/48/335074948.db2.gz GLDKHCZSFYJVMF-VFCFLDTKSA-N 0 0 265.331 -1.317 10 0 CAAERN C[C@H]1CN(CCN2CCOC[C@@H]2C(N)=O)CCO1 ZINC000191604751 227056289 /nfs/dbraw/zinc/05/62/89/227056289.db2.gz UCCRPYVRTHGTCU-WDEREUQCSA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@@H]1COCCN1CCN1CCN(C(=O)CO)CC1 ZINC000191598295 227061803 /nfs/dbraw/zinc/06/18/03/227061803.db2.gz UVYURBYLPWIURZ-GFCCVEGCSA-N 0 0 271.361 -1.156 10 0 CAAERN Cn1cnn(CC(=O)N2CCC[C@@](F)(CO)C2)c1=O ZINC000329199182 227350115 /nfs/dbraw/zinc/35/01/15/227350115.db2.gz AVIRCKOKOSGARU-NSHDSACASA-N 0 0 272.280 -1.095 10 0 CAAERN O=S(=O)(NC[C@H](O)CN1CCOCC1)C1COC1 ZINC000330218376 228069428 /nfs/dbraw/zinc/06/94/28/228069428.db2.gz OQRMEFCKWGILGD-VIFPVBQESA-N 0 0 280.346 -2.002 10 0 CAAERN O=C([C@@H]1CC[C@@H](C(=O)N2CC(O)C2)O1)N1CC(O)C1 ZINC000330237798 228075923 /nfs/dbraw/zinc/07/59/23/228075923.db2.gz HRSUNMGPPUHETJ-UWVGGRQHSA-N 0 0 270.285 -2.060 10 0 CAAERN CN(C)S(=O)(=O)CCN1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000352073717 228178644 /nfs/dbraw/zinc/17/86/44/228178644.db2.gz IQCCTWLJKKXBEF-GHMZBOCLSA-N 0 0 277.390 -1.107 10 0 CAAERN CN(C)S(=O)(=O)CCN1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352073719 228178649 /nfs/dbraw/zinc/17/86/49/228178649.db2.gz IQCCTWLJKKXBEF-QWRGUYRKSA-N 0 0 277.390 -1.107 10 0 CAAERN O=C(N1CC(n2ccnn2)C1)N1CCS(=O)(=O)CC1 ZINC000333005844 228187025 /nfs/dbraw/zinc/18/70/25/228187025.db2.gz DWYZWNXELRWXSN-UHFFFAOYSA-N 0 0 285.329 -1.015 10 0 CAAERN CN(C(=O)N[C@H]1CCC(=O)N(C)C1=O)[C@@H]1CCNC1=O ZINC000333393362 228199573 /nfs/dbraw/zinc/19/95/73/228199573.db2.gz MMBNNIAFJKJPKF-JGVFFNPUSA-N 0 0 282.300 -1.336 10 0 CAAERN O=S(=O)(NC[C@H](O)CN1CCOCC1)C1CC1 ZINC000333525089 228203202 /nfs/dbraw/zinc/20/32/02/228203202.db2.gz WZMSJVPCANSKGW-VIFPVBQESA-N 0 0 264.347 -1.239 10 0 CAAERN CN(C)C(=O)CN1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110359799 230169148 /nfs/dbraw/zinc/16/91/48/230169148.db2.gz LBCGBSJVYGECCT-LLVKDONJSA-N 0 0 296.371 -1.255 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)c2ccnnc2)CC1 ZINC000158534298 230183044 /nfs/dbraw/zinc/18/30/44/230183044.db2.gz LNGNGEFPFAAPQJ-UHFFFAOYSA-N 0 0 271.302 -1.562 10 0 CAAERN C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)Cn1cn[nH]c1=O ZINC000157593621 230183841 /nfs/dbraw/zinc/18/38/41/230183841.db2.gz BDZPBYHNDNGAPU-HTQZYQBOSA-N 0 0 267.289 -1.316 10 0 CAAERN C[C@@]1(C(=O)NCCN2CCOCC2)CNC(=O)C1 ZINC000170247106 230188027 /nfs/dbraw/zinc/18/80/27/230188027.db2.gz AQDIJJIINVVONE-LBPRGKRZSA-N 0 0 255.318 -1.039 10 0 CAAERN O=C(NC[C@@H]1CN2CCN1CC2)[C@H]1CNC(=O)C1 ZINC000178610051 230192348 /nfs/dbraw/zinc/19/23/48/230192348.db2.gz ASSOBRVDNBWGTL-NXEZZACHSA-N 0 0 252.318 -1.762 10 0 CAAERN C[S@@](=O)CCC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000179184902 230193780 /nfs/dbraw/zinc/19/37/80/230193780.db2.gz AZKKWMIVWGOEIZ-BMLIUANNSA-N 0 0 259.375 -1.129 10 0 CAAERN NC(=O)N1CCC[C@H](C(=O)NC[C@H]2CN3CCN2CC3)C1 ZINC000178618949 230194613 /nfs/dbraw/zinc/19/46/13/230194613.db2.gz ZGVTZUUJPAQXSP-RYUDHWBXSA-N 0 0 295.387 -1.107 10 0 CAAERN NC(=O)N1CCC[C@H](C(=O)NC[C@@H]2CN3CCN2CC3)C1 ZINC000178618924 230194918 /nfs/dbraw/zinc/19/49/18/230194918.db2.gz ZGVTZUUJPAQXSP-NWDGAFQWSA-N 0 0 295.387 -1.107 10 0 CAAERN O=C(CN1CCCC1=O)NC[C@H]1CN2CCN1CC2 ZINC000178726942 230195282 /nfs/dbraw/zinc/19/52/82/230195282.db2.gz ZPIMEDPEZGASHU-NSHDSACASA-N 0 0 266.345 -1.275 10 0 CAAERN C[C@H](NC(N)=O)C(=O)NC[C@H]1CN2CCN1CC2 ZINC000178652454 230195466 /nfs/dbraw/zinc/19/54/66/230195466.db2.gz YTFAZHNUTFTCFS-IUCAKERBSA-N 0 0 255.322 -1.841 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)Cn1ncn(C)c1=O ZINC000179714810 230199243 /nfs/dbraw/zinc/19/92/43/230199243.db2.gz KGKCHKZVUMBQRW-SECBINFHSA-N 0 0 281.316 -1.339 10 0 CAAERN Cn1ccc(CC(=O)N2CCOC[C@H]2C(N)=O)n1 ZINC000183747059 230201341 /nfs/dbraw/zinc/20/13/41/230201341.db2.gz XFYSFPATVTVXHM-VIFPVBQESA-N 0 0 252.274 -1.325 10 0 CAAERN C[C@H]1C(=O)NCCCN1C[C@H](O)CN1CCOCC1 ZINC000189290274 230203770 /nfs/dbraw/zinc/20/37/70/230203770.db2.gz PBLWPYNUUWODJZ-NWDGAFQWSA-N 0 0 271.361 -1.110 10 0 CAAERN CN(C)C(=O)CNC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189991267 230206398 /nfs/dbraw/zinc/20/63/98/230206398.db2.gz KMOXDGPYMIWADD-UHFFFAOYSA-N 0 0 268.317 -1.005 10 0 CAAERN C[C@@H](c1nnnn1C)N1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000189551958 230207874 /nfs/dbraw/zinc/20/78/74/230207874.db2.gz ZZMAWOMXFRSFHH-GJMOJQLCSA-N 0 0 254.294 -1.154 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NCC(=O)N(C)C ZINC000191146879 230208584 /nfs/dbraw/zinc/20/85/84/230208584.db2.gz OYTUJTFZVGQOGO-MRVPVSSYSA-N 0 0 256.306 -1.005 10 0 CAAERN CCc1nnc(CN2CCN(S(N)(=O)=O)CC2)n1C ZINC000195051868 230210247 /nfs/dbraw/zinc/21/02/47/230210247.db2.gz RVAOBUDCZCHBHD-UHFFFAOYSA-N 0 0 288.377 -1.301 10 0 CAAERN CCn1c(C)nnc1CN1CCN(S(N)(=O)=O)CC1 ZINC000195051905 230210847 /nfs/dbraw/zinc/21/08/47/230210847.db2.gz UCOXKVWZYCFFHC-UHFFFAOYSA-N 0 0 288.377 -1.072 10 0 CAAERN C[C@H](CNC(=O)[C@H]1CNC(=O)C1)N1CCOCC1 ZINC000194867188 230211662 /nfs/dbraw/zinc/21/16/62/230211662.db2.gz HIIHEXDZDNDETG-NXEZZACHSA-N 0 0 255.318 -1.041 10 0 CAAERN CS(=O)(=O)NCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000223972815 230213563 /nfs/dbraw/zinc/21/35/63/230213563.db2.gz IZHNYYZAVRSSLV-SSDOTTSWSA-N 0 0 263.319 -1.822 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(S(=O)(=O)C[C@H]2CCCO2)C1 ZINC000336807906 230234872 /nfs/dbraw/zinc/23/48/72/230234872.db2.gz ALRROJHJBPOCCU-MWLCHTKSSA-N 0 0 292.357 -1.193 10 0 CAAERN NC(=O)[C@]1(O)CCCN(S(=O)(=O)N2CCCC2)C1 ZINC000336786850 230234822 /nfs/dbraw/zinc/23/48/22/230234822.db2.gz CTVUFIGLWOJQPL-JTQLQIEISA-N 0 0 277.346 -1.361 10 0 CAAERN CCS(=O)(=O)NCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000337712638 230237686 /nfs/dbraw/zinc/23/76/86/230237686.db2.gz HWJLKBHVCZCRFJ-ZETCQYMHSA-N 0 0 263.319 -1.822 10 0 CAAERN CN(C)S(=O)(=O)CC(=O)N1C[C@H](F)C[C@@H]1CO ZINC000444570333 230336779 /nfs/dbraw/zinc/33/67/79/230336779.db2.gz BBLKRCQDWIWGJN-HTQZYQBOSA-N 0 0 268.310 -1.191 10 0 CAAERN CN(C)S(=O)(=O)CCN1CCO[C@H](CO)C1 ZINC000390678859 262239020 /nfs/dbraw/zinc/23/90/20/262239020.db2.gz WODGNWKPSGQBKW-VIFPVBQESA-N 0 0 252.336 -1.429 10 0 CAAERN CCNC(=O)NC(=O)[C@H](C)N1CCO[C@@H](CO)C1 ZINC000226814014 269085841 /nfs/dbraw/zinc/08/58/41/269085841.db2.gz FYYNIKANAKLUPP-DTWKUNHWSA-N 0 0 259.306 -1.086 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)C[C@@H](CO)O1 ZINC000230014264 269086641 /nfs/dbraw/zinc/08/66/41/269086641.db2.gz IUUADTLVRQDSGV-UTUOFQBUSA-N 0 0 299.371 -1.208 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCN1CCO ZINC000250143192 269087345 /nfs/dbraw/zinc/08/73/45/269087345.db2.gz ZHRJQQSLHIEPFZ-ZJUUUORDSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCN1CCO ZINC000250143189 269087635 /nfs/dbraw/zinc/08/76/35/269087635.db2.gz ZHRJQQSLHIEPFZ-UWVGGRQHSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@H]1NC(=O)CC[C@@H]1NS(=O)(=O)N1CCOCC1 ZINC000392926966 269088116 /nfs/dbraw/zinc/08/81/16/269088116.db2.gz MUZMVUKPONNMNN-BDAKNGLRSA-N 0 0 277.346 -1.180 10 0 CAAERN C[C@H]1NC(=O)CC[C@H]1NS(=O)(=O)N1CCOCC1 ZINC000392926978 269088135 /nfs/dbraw/zinc/08/81/35/269088135.db2.gz MUZMVUKPONNMNN-RKDXNWHRSA-N 0 0 277.346 -1.180 10 0 CAAERN C[C@@H]1NC(=O)CC[C@@H]1NS(=O)(=O)N1CCOCC1 ZINC000392926976 269088285 /nfs/dbraw/zinc/08/82/85/269088285.db2.gz MUZMVUKPONNMNN-IUCAKERBSA-N 0 0 277.346 -1.180 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCN(C)CC1 ZINC000357301246 277016224 /nfs/dbraw/zinc/01/62/24/277016224.db2.gz FRVWTPFSMBPZQP-WDEREUQCSA-N 0 0 255.318 -1.258 10 0 CAAERN COC(=O)[C@@H]1CCC2=C(N[C@H]3NNCN3C2=O)C1=O ZINC000247819009 277094709 /nfs/dbraw/zinc/09/47/09/277094709.db2.gz HKDUKPUUIXYQCS-VCGAMNKESA-N 0 0 266.257 -1.613 10 0 CAAERN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@H](OC)CN1C ZINC000408055076 277104272 /nfs/dbraw/zinc/10/42/72/277104272.db2.gz QLIYDLFRPFHLIH-RCWTZXSCSA-N 0 0 286.328 -1.160 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1 ZINC000408277713 278091381 /nfs/dbraw/zinc/09/13/81/278091381.db2.gz QSWLXTXXKSGFLT-SNVBAGLBSA-N 0 0 291.373 -1.093 10 0 CAAERN CC(=O)N[C@@H](C)C(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408059322 278127998 /nfs/dbraw/zinc/12/79/98/278127998.db2.gz CBIUVKWNFCKAOL-OOZYFLPDSA-N 0 0 257.290 -1.388 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1O ZINC000077291284 278151496 /nfs/dbraw/zinc/15/14/96/278151496.db2.gz IUMAERNNNSJETG-JDDHQFAOSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1O ZINC000504195142 278151590 /nfs/dbraw/zinc/15/15/90/278151590.db2.gz IUMAERNNNSJETG-SOYHJAILSA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]1O ZINC000077291278 278151659 /nfs/dbraw/zinc/15/16/59/278151659.db2.gz IUMAERNNNSJETG-SRQGCSHVSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@H]1[C@H](O)O[C@@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000077270159 278182315 /nfs/dbraw/zinc/18/23/15/278182315.db2.gz BUOUIFKLABWPRZ-VAPHQMJDSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH3+] ZINC000005884083 278182560 /nfs/dbraw/zinc/18/25/60/278182560.db2.gz NKENBBIXEGPQLS-UFGQHTETSA-N 0 0 290.272 -3.100 10 0 in-vivo CAAERN CC(C)[C@@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000013886570 279907632 /nfs/dbraw/zinc/90/76/32/279907632.db2.gz LXTJQOKOTMRERV-CDDJKKQXSA-N 0 0 279.289 -2.513 10 0 in-vitro CAAERN CC1(C)O[C@@H]2CO[C@](O)(COS(N)(=O)=O)[C@@H](O)[C@@H]2O1 ZINC000022056138 281417475 /nfs/dbraw/zinc/41/74/75/281417475.db2.gz VQFMBYSMXMIARD-JAGXHNFQSA-N 0 0 299.301 -2.194 10 0 in-vitro CAAERN CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)n3)[C@H]2O1 ZINC000065743096 281419897 /nfs/dbraw/zinc/41/98/97/281419897.db2.gz GFAYNBSWGHNOGJ-NBBQQVJHSA-N 0 0 284.272 -1.213 10 0 in-vitro CAAERN CN(C)S(=O)(=O)CC(=O)NC[C@@H]1CN(C)CCO1 ZINC000408187120 289230438 /nfs/dbraw/zinc/23/04/38/289230438.db2.gz ZOEXCXNKZQPRAO-SECBINFHSA-N 0 0 279.362 -1.675 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](C)[C@H]1C(N)=O)N1CCN(C)CC1 ZINC000408063105 289292568 /nfs/dbraw/zinc/29/25/68/289292568.db2.gz PECOEGVMXBAEJR-UTUOFQBUSA-N 0 0 298.387 -1.277 10 0 CAAERN CN1C(=O)CC[C@@H](NC(=O)N[C@@H]2CCCNC2=O)C1=O ZINC000333429925 289795355 /nfs/dbraw/zinc/79/53/55/289795355.db2.gz UGZOWNJWGHJGEH-HTQZYQBOSA-N 0 0 282.300 -1.288 10 0 CAAERN CN1C(=O)CC[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C1=O ZINC000333414917 289807790 /nfs/dbraw/zinc/80/77/90/289807790.db2.gz HWJGUFQBHHKBJW-YUMQZZPRSA-N 0 0 267.285 -1.081 10 0 CAAERN CN1C(=O)CC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1=O ZINC000134921154 289808260 /nfs/dbraw/zinc/80/82/60/289808260.db2.gz SSKYICKSZCXFOB-BQBZGAKWSA-N 0 0 253.258 -1.614 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000408049535 290067855 /nfs/dbraw/zinc/06/78/55/290067855.db2.gz AWJSEFOJRSVSDR-HRDYMLBCSA-N 0 0 259.281 -1.259 10 0 CAAERN CN1CCO[C@@H]2CN(C(=O)Cn3cccnc3=O)C[C@@H]21 ZINC000329639724 290091232 /nfs/dbraw/zinc/09/12/32/290091232.db2.gz ZJOKPXOELSYDDX-WDEREUQCSA-N 0 0 278.312 -1.215 10 0 CAAERN CN1CCO[C@H]2CCN(C(=O)CN3CCOCC3=O)C[C@H]21 ZINC000328874991 290111196 /nfs/dbraw/zinc/11/11/96/290111196.db2.gz JPDHUUCHYOPHTG-NEPJUHHUSA-N 0 0 297.355 -1.223 10 0 CAAERN CN1C[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(N)=O)CC1=O ZINC000286798896 290264896 /nfs/dbraw/zinc/26/48/96/290264896.db2.gz KEILWIYJQZCRFA-RNJXMRFFSA-N 0 0 257.265 -1.111 10 0 CAAERN CN1C[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000090698854 290265433 /nfs/dbraw/zinc/26/54/33/290265433.db2.gz UVBYMINDTLKFND-QWRGUYRKSA-N 0 0 266.345 -1.419 10 0 CAAERN CNC(=O)C(=O)N1CCN(C)[C@H](c2nccn2C)C1 ZINC000408012932 290332252 /nfs/dbraw/zinc/33/22/52/290332252.db2.gz GVRFYBWWPPCTSH-VIFPVBQESA-N 0 0 265.317 -1.019 10 0 CAAERN Cc1nc(N2C[C@@H](O)[C@H](O)C2)sc1S(N)(=O)=O ZINC000407985548 293305284 /nfs/dbraw/zinc/30/52/84/293305284.db2.gz OQFVBZGFBQDLPG-PHDIDXHHSA-N 0 0 279.343 -1.359 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)[C@@]2(O)CCSC2)C1 ZINC000408059443 295166859 /nfs/dbraw/zinc/16/68/59/295166859.db2.gz CGADIQOZNWWGOR-WDEREUQCSA-N 0 0 274.342 -1.307 10 0 CAAERN CN(CCC(N)=S)C(=O)CN1CCN(C)C(=O)C1=O ZINC000061797792 522700271 /nfs/dbraw/zinc/70/02/71/522700271.db2.gz QMHYHHKNDUOSRS-UHFFFAOYSA-N 0 0 286.357 -1.578 10 0 CAAERN C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)N(C)CC(N)=O ZINC000408235841 297157427 /nfs/dbraw/zinc/15/74/27/297157427.db2.gz KMKATGKGJFXERW-SFYZADRCSA-N 0 0 265.335 -1.243 10 0 CAAERN C[C@@H]1OCC[C@H]1NC(=O)NCCNS(=O)(=O)N(C)C ZINC000408404893 297630006 /nfs/dbraw/zinc/63/00/06/297630006.db2.gz BJMIJQJGWFTYLV-DTWKUNHWSA-N 0 0 294.377 -1.141 10 0 CAAERN C[C@@H]1OCC[C@]1(O)CNC(=O)[C@H]1COCCN1C ZINC000408048719 297644246 /nfs/dbraw/zinc/64/42/46/297644246.db2.gz OWCWZUBJQDINOO-UMNHJUIQSA-N 0 0 258.318 -1.027 10 0 CAAERN C[C@@H]1OCC[C@]1(O)CNC(=O)[C@@H]1COCCN1C ZINC000408048718 297644288 /nfs/dbraw/zinc/64/42/88/297644288.db2.gz OWCWZUBJQDINOO-NHCYSSNCSA-N 0 0 258.318 -1.027 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408449421 297970409 /nfs/dbraw/zinc/97/04/09/297970409.db2.gz FXDZEZDREKJRTG-SFYZADRCSA-N 0 0 293.345 -2.021 10 0 CAAERN C[C@H](C(=O)NC(N)=O)N1CCS(=O)(=O)[C@@H](C)C1 ZINC000408203486 298133728 /nfs/dbraw/zinc/13/37/28/298133728.db2.gz QPUCDXPUCWKQER-NKWVEPMBSA-N 0 0 263.319 -1.311 10 0 CAAERN C[C@H](C(=O)NC(N)=O)N1CCS(=O)(=O)[C@H](C)C1 ZINC000408203489 298133904 /nfs/dbraw/zinc/13/39/04/298133904.db2.gz QPUCDXPUCWKQER-RNFRBKRXSA-N 0 0 263.319 -1.311 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CCOCC2=O)[C@@H]1C(N)=O ZINC000285352348 300590689 /nfs/dbraw/zinc/59/06/89/300590689.db2.gz MXRNXIGVYSNHMK-KCJUWKMLSA-N 0 0 285.300 -2.054 10 0 CAAERN C[C@H]1OCCN(C(=O)CN2CN=NC2=O)[C@@H]1C(N)=O ZINC000408066250 300591318 /nfs/dbraw/zinc/59/13/18/300591318.db2.gz WNEZLOFWSSSDLC-SVRRBLITSA-N 0 0 269.261 -1.915 10 0 CAAERN C[C@H]1OCC[C@@H]1NC(=O)NCCNS(=O)(=O)N(C)C ZINC000408404892 300607283 /nfs/dbraw/zinc/60/72/83/300607283.db2.gz BJMIJQJGWFTYLV-BDAKNGLRSA-N 0 0 294.377 -1.141 10 0 CAAERN C[C@H]1OCC[C@H]1NC(=O)NCCNS(=O)(=O)N(C)C ZINC000408404895 300627932 /nfs/dbraw/zinc/62/79/32/300627932.db2.gz BJMIJQJGWFTYLV-RKDXNWHRSA-N 0 0 294.377 -1.141 10 0 CAAERN Cn1cnn(CC(=O)N2CCCN(C)C(=O)C2)c1=O ZINC000188167090 303031722 /nfs/dbraw/zinc/03/17/22/303031722.db2.gz MOEIJJFDCBLUAW-UHFFFAOYSA-N 0 0 267.289 -1.728 10 0 CAAERN NC(=O)[C@@H]1CCCCN1C(=O)CN1CN=NC1=O ZINC000408193190 303292555 /nfs/dbraw/zinc/29/25/55/303292555.db2.gz BWYGSIHQKMHAQR-ZETCQYMHSA-N 0 0 253.262 -1.150 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)[C@@]2(O)CCSC2)C1 ZINC000408059434 303321542 /nfs/dbraw/zinc/32/15/42/303321542.db2.gz CGADIQOZNWWGOR-GHMZBOCLSA-N 0 0 274.342 -1.307 10 0 CAAERN NC(=O)[C@H]1COCCN1C(=O)c1cc[nH]c(=O)c1 ZINC000091781272 303333748 /nfs/dbraw/zinc/33/37/48/303333748.db2.gz FXJINGUARHTSEK-MRVPVSSYSA-N 0 0 251.242 -1.299 10 0 CAAERN NC(=O)[C@H]1COCCN1S(=O)(=O)CCCF ZINC000408118821 303334564 /nfs/dbraw/zinc/33/45/64/303334564.db2.gz XMMMQNMJPMVRHD-SSDOTTSWSA-N 0 0 254.283 -1.138 10 0 CAAERN NC(=O)[C@H]1COCCN1S(=O)(=O)N1CCOCC1 ZINC000408078333 303334628 /nfs/dbraw/zinc/33/46/28/303334628.db2.gz HQVOBVMHYQAXAF-MRVPVSSYSA-N 0 0 279.318 -2.251 10 0 CAAERN NC(=O)C1NNC(=C2O[C@H](CO)[C@H](O)[C@H]2O)C1=O ZINC000096030912 303338557 /nfs/dbraw/zinc/33/85/57/303338557.db2.gz XESARGFCSKSFID-ORRXGJHYSA-N 0 0 259.218 -2.632 10 0 CAAERN NS(=O)(=O)N1CCN([C@@H]2CCCCNC2=O)CC1 ZINC000155328998 303440883 /nfs/dbraw/zinc/44/08/83/303440883.db2.gz QKKTVMMQNMBYEE-SECBINFHSA-N 0 0 276.362 -1.524 10 0 CAAERN C[C@H](CN1CCOCC1)NC(=O)[C@H]1CNC(=O)C1 ZINC000110360171 328046672 /nfs/dbraw/zinc/04/66/72/328046672.db2.gz YWNMJKNQKZOKQC-NXEZZACHSA-N 0 0 255.318 -1.041 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@H]2COCCN2)CCO1 ZINC000571221548 328093120 /nfs/dbraw/zinc/09/31/20/328093120.db2.gz SDPNLHMHGWEWDL-RKDXNWHRSA-N 0 0 258.274 -1.625 10 0 CAAERN O=C(CN1CCNCC1=O)N1CCO[C@@H](CO)C1 ZINC000583439498 327365589 /nfs/dbraw/zinc/36/55/89/327365589.db2.gz UKMFREMXJDOXGZ-SECBINFHSA-N 0 0 257.290 -2.362 10 0 CAAERN CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1N1CCC(=O)NC1=O ZINC000504700868 332718896 /nfs/dbraw/zinc/71/88/96/332718896.db2.gz PVSYIRALWWHXFG-KDBVAPGDSA-N 0 0 260.246 -1.979 10 0 CAAERN O=C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1 ZINC000001488007 333017087 /nfs/dbraw/zinc/01/70/87/333017087.db2.gz MQEPWBMWFIVRPS-DQEQHMPFSA-N 0 0 264.230 -2.882 10 0 endogenous,in-man CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000255967627 333186191 /nfs/dbraw/zinc/18/61/91/333186191.db2.gz CQWFSMWAGKKQJB-QMGXLNLGSA-N 0 0 279.289 -1.689 10 0 CAAERN CC(C)(C)OC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O ZINC000255967628 333186224 /nfs/dbraw/zinc/18/62/24/333186224.db2.gz CQWFSMWAGKKQJB-ZTKNNBQKSA-N 0 0 279.289 -1.689 10 0 CAAERN CS(=O)(=O)NC[C@H]1C[C@H](F)CN1CC(N)=O ZINC000390160185 333248840 /nfs/dbraw/zinc/24/88/40/333248840.db2.gz ZFCPXYLUEPQVDF-NKWVEPMBSA-N 0 0 253.299 -1.567 10 0 CAAERN C[C@H](NC(=O)[C@@H]1COCCN1)C(=O)N1CCOCC1 ZINC000135267695 533713754 /nfs/dbraw/zinc/71/37/54/533713754.db2.gz MBMRIRGRBDPSTQ-UWVGGRQHSA-N 0 0 271.317 -1.662 10 0 CAAERN CC[C@@H]1CN(S(N)(=O)=O)CCN1C[C@H](C)O ZINC000247263010 334278388 /nfs/dbraw/zinc/27/83/88/334278388.db2.gz FJMUCYNZIPTGBI-DTWKUNHWSA-N 0 0 251.352 -1.033 10 0 CAAERN C[C@H]1C(=O)NCCN1C[C@@H](O)CN1CCCC1=O ZINC000247486316 334282596 /nfs/dbraw/zinc/28/25/96/334282596.db2.gz KTNDRVDPGDOIKF-VHSXEESVSA-N 0 0 255.318 -1.210 10 0 CAAERN C[C@@H]1C(=O)NCCN1C[C@@H](O)CN1CCCC1=O ZINC000247486300 334282603 /nfs/dbraw/zinc/28/26/03/334282603.db2.gz KTNDRVDPGDOIKF-NXEZZACHSA-N 0 0 255.318 -1.210 10 0 CAAERN C[C@H]1CN(CCN2CCOC[C@H]2C(N)=O)CCO1 ZINC000249086985 334327025 /nfs/dbraw/zinc/32/70/25/334327025.db2.gz UCCRPYVRTHGTCU-QWRGUYRKSA-N 0 0 257.334 -1.107 10 0 CAAERN CCOC(=O)[C@@H](N)CCN1CCS(=O)(=O)CC1 ZINC000062450191 521071827 /nfs/dbraw/zinc/07/18/27/521071827.db2.gz GVDXBVUYNAOTDN-VIFPVBQESA-N 0 0 264.347 -1.003 10 0 CAAERN CCOC(=O)[C@H](N)CCN1CCS(=O)(=O)CC1 ZINC000062450189 521257843 /nfs/dbraw/zinc/25/78/43/521257843.db2.gz GVDXBVUYNAOTDN-SECBINFHSA-N 0 0 264.347 -1.003 10 0 CAAERN C[C@H]1CC[C@H](C(N)=O)CN1C(=O)Cn1cn[nH]c1=O ZINC000157593470 533736133 /nfs/dbraw/zinc/73/61/33/533736133.db2.gz BDZPBYHNDNGAPU-YUMQZZPRSA-N 0 0 267.289 -1.316 10 0 CAAERN CC[C@H](NC(=O)[C@H]1COCCN1)C(=O)N1CCOCC1 ZINC000262618338 522516699 /nfs/dbraw/zinc/51/66/99/522516699.db2.gz DZYMXPWVMHZGND-WDEREUQCSA-N 0 0 285.344 -1.272 10 0 CAAERN C[C@H](NS(=O)(=O)N(C)C)C(=O)N1CCOCC1 ZINC000041248271 533958093 /nfs/dbraw/zinc/95/80/93/533958093.db2.gz LLWZTMWWYCHGLX-QMMMGPOBSA-N 0 0 265.335 -1.370 10 0 CAAERN C[C@@H](CNC(=O)[C@H]1CNC(=O)C1)N1CCOCC1 ZINC000194867175 534024477 /nfs/dbraw/zinc/02/44/77/534024477.db2.gz HIIHEXDZDNDETG-VHSXEESVSA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@H]1C[C@@H]1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000171066398 534105268 /nfs/dbraw/zinc/10/52/68/534105268.db2.gz WUSHEJOTNCBKAL-YUMQZZPRSA-N 0 0 291.311 -1.042 10 0 CAAERN NC(=O)CSCC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178721433 534345632 /nfs/dbraw/zinc/34/56/32/534345632.db2.gz XWUZOQIEIBRNRT-VIFPVBQESA-N 0 0 272.374 -1.679 10 0 CAAERN OCc1ccccc1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O ZINC000504603800 534400824 /nfs/dbraw/zinc/40/08/24/534400824.db2.gz WELIVWOMQPPCRF-KZZRWZIVSA-N 0 0 272.253 -1.685 10 0 CAAERN CCCNC(=O)[C@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049203699 519892848 /nfs/dbraw/zinc/89/28/48/519892848.db2.gz JPFZDJVLGNPQAN-YIZRAAEISA-N 0 0 264.347 -1.351 10 0 CAAERN NC(=O)[C@H]1COCCN1C(=O)CCc1nnc[nH]1 ZINC000091784457 534462074 /nfs/dbraw/zinc/46/20/74/534462074.db2.gz PRPHUGUJPLXUJS-SSDOTTSWSA-N 0 0 253.262 -1.550 10 0 CAAERN NC(=O)[C@H]1COCCN1C(=O)CNCC(F)(F)F ZINC000126759034 534462696 /nfs/dbraw/zinc/46/26/96/534462696.db2.gz DNGRRDIDDBIERQ-ZCFIWIBFSA-N 0 0 269.223 -1.149 10 0 CAAERN CC[NH2+][C@H](CN1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000062086042 520199169 /nfs/dbraw/zinc/19/91/69/520199169.db2.gz PBALIPJTZCZKAP-SECBINFHSA-N 0 0 279.362 -1.374 10 0 CAAERN Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)nc1=O ZINC000328578021 534502631 /nfs/dbraw/zinc/50/26/31/534502631.db2.gz JUFWRFOUTDSMSO-JXOAFFINSA-N 0 0 257.246 -2.012 10 0 CAAERN CCOC(=O)CN(C)C(=O)C(=O)NCC(N)=S ZINC000049607760 520734432 /nfs/dbraw/zinc/73/44/32/520734432.db2.gz PAHSHRGYBXAAIU-UHFFFAOYSA-N 0 0 261.303 -1.590 10 0 CAAERN CCOC(=O)CNC(=O)N(CC(N)=O)CC(N)=O ZINC000061809604 520783019 /nfs/dbraw/zinc/78/30/19/520783019.db2.gz NXRJLXZHKXFZSX-UHFFFAOYSA-N 0 0 260.250 -2.468 10 0 CAAERN O=C(CN1CCO[C@H](CO)C1)NC(=O)NC1CC1 ZINC000094268447 534545670 /nfs/dbraw/zinc/54/56/70/534545670.db2.gz RZFXODMVTULLQU-VIFPVBQESA-N 0 0 257.290 -1.332 10 0 CAAERN CCOC(=O)[C@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049375541 521201506 /nfs/dbraw/zinc/20/15/06/521201506.db2.gz SUPGYKVCGRHZRE-YFKPBYRVSA-N 0 0 261.303 -1.544 10 0 CAAERN O=C(CN1CCO[C@@H](Cn2cncn2)C1)N1CCOCC1 ZINC000329151555 534546007 /nfs/dbraw/zinc/54/60/07/534546007.db2.gz SNISGLNMPCLXHZ-GFCCVEGCSA-N 0 0 295.343 -1.162 10 0 CAAERN CCOC(=O)[C@H](C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000049497330 521203552 /nfs/dbraw/zinc/20/35/52/521203552.db2.gz XEEPWSQKBDONOL-YFKPBYRVSA-N 0 0 255.230 -1.255 10 0 CAAERN O=C(CN1CCO[C@@H](CO)C1)NC(=O)NC1CC1 ZINC000094268448 534546719 /nfs/dbraw/zinc/54/67/19/534546719.db2.gz RZFXODMVTULLQU-SECBINFHSA-N 0 0 257.290 -1.332 10 0 CAAERN O=C(CN1CSCC1=O)N1CCO[C@@H](CO)C1 ZINC000168322056 534552549 /nfs/dbraw/zinc/55/25/49/534552549.db2.gz ILFPIZJOKWPKRZ-MRVPVSSYSA-N 0 0 260.315 -1.261 10 0 CAAERN COCC[C@@H](NC(=O)[C@H]([NH3+])CCS(C)(=O)=O)C(=O)[O-] ZINC000052786420 521850213 /nfs/dbraw/zinc/85/02/13/521850213.db2.gz LJAMKWYTZKXLOY-HTQZYQBOSA-N 0 0 296.345 -1.646 10 0 CAAERN COCC[C@H](NC(=O)CN1CC[NH2+]CC1)C(=O)[O-] ZINC000052786509 521955077 /nfs/dbraw/zinc/95/50/77/521955077.db2.gz CHBVBGIBQQCHHV-VIFPVBQESA-N 0 0 259.306 -1.503 10 0 CAAERN C[NH2+][C@@H](CCN1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000062533920 522346012 /nfs/dbraw/zinc/34/60/12/522346012.db2.gz VHCDHFPHVIKCHZ-VIFPVBQESA-N 0 0 279.362 -1.374 10 0 CAAERN CN[C@@H](CCN1CCN(S(C)(=O)=O)CC1)C(=O)OC ZINC000062533980 522347236 /nfs/dbraw/zinc/34/72/36/522347236.db2.gz SBCGQBJALOADSG-JTQLQIEISA-N 0 0 293.389 -1.285 10 0 CAAERN CN(CC(=O)N1CCOCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000299437547 522445372 /nfs/dbraw/zinc/44/53/72/522445372.db2.gz NSHWZAWKFOFQQN-SECBINFHSA-N 0 0 269.301 -1.560 10 0 CAAERN CN[C@H](CCN1CCN(S(C)(=O)=O)CC1)C(=O)OC ZINC000062533985 522459023 /nfs/dbraw/zinc/45/90/23/522459023.db2.gz SBCGQBJALOADSG-SNVBAGLBSA-N 0 0 293.389 -1.285 10 0 CAAERN O=C([C@H]1COCCN1)N1CCN(C2CC2)C(=O)C1 ZINC000262084375 534640783 /nfs/dbraw/zinc/64/07/83/534640783.db2.gz XYQWNQPPHMVJOP-SNVBAGLBSA-N 0 0 253.302 -1.192 10 0 CAAERN CNc1cc(CN(CC(N)=O)CC(N)=O)ccn1 ZINC000061808540 522565375 /nfs/dbraw/zinc/56/53/75/522565375.db2.gz VRVYUZNVNFJPSK-UHFFFAOYSA-N 0 0 251.290 -1.104 10 0 CAAERN CNc1ccc(C(=O)NCCNS(C)(=O)=O)nn1 ZINC000050754132 522588763 /nfs/dbraw/zinc/58/87/63/522588763.db2.gz FFFFSUPKNGEMRQ-UHFFFAOYSA-N 0 0 273.318 -1.203 10 0 CAAERN CNc1ncc(S(=O)(=O)NCCNC(C)=O)cn1 ZINC000050655990 522702948 /nfs/dbraw/zinc/70/29/48/522702948.db2.gz WXFWASAOMLYAEX-UHFFFAOYSA-N 0 0 273.318 -1.067 10 0 CAAERN COCCCNC(=O)CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110433328 523317853 /nfs/dbraw/zinc/31/78/53/523317853.db2.gz BPZYLPKIUUMDRK-VIFPVBQESA-N 0 0 271.317 -1.266 10 0 CAAERN CC[C@]1(C(=O)[O-])CCN(C(=O)CNC(=O)C[NH3+])C1 ZINC000062917555 523548062 /nfs/dbraw/zinc/54/80/62/523548062.db2.gz BRXSWYHYZFDBRM-NSHDSACASA-N 0 0 257.290 -1.225 10 0 CAAERN COC(=O)[C@@H](C)NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000049498938 523549927 /nfs/dbraw/zinc/54/99/27/523549927.db2.gz NPQLUZNIGOJELE-SCSAIBSYSA-N 0 0 277.258 -2.097 10 0 CAAERN COCC[N@H+](C)CCNC(=O)N[C@H](CO)C(=O)[O-] ZINC000061399966 523597647 /nfs/dbraw/zinc/59/76/47/523597647.db2.gz LOOCUJVDIUOXEY-MRVPVSSYSA-N 0 0 263.294 -1.691 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[C@@]2(C1)NC(=O)N(C)C2=O ZINC000263906736 523796943 /nfs/dbraw/zinc/79/69/43/523796943.db2.gz UDDDVSSOVIIISU-RBDZCENOSA-N 0 0 295.295 -1.052 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000279340371 523797543 /nfs/dbraw/zinc/79/75/43/523797543.db2.gz BQLNACJGLAAHDV-RBDZCENOSA-N 0 0 295.295 -1.004 10 0 CAAERN CN(C(=O)CN1CC[C@H](O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000061707849 523822305 /nfs/dbraw/zinc/82/23/05/523822305.db2.gz VRAZGYZFLGNIIS-ZJUUUORDSA-N 0 0 276.358 -1.302 10 0 CAAERN CN(C(=O)Cn1cc(CO)nn1)[C@@H]1CCS(=O)(=O)C1 ZINC000052221924 523855461 /nfs/dbraw/zinc/85/54/61/523855461.db2.gz FRSRJJQPVYKYSC-SECBINFHSA-N 0 0 288.329 -1.584 10 0 CAAERN CN1CCO[C@H](CNC(=O)[C@@H]2CCNC(=O)C2)C1 ZINC000151394212 523950223 /nfs/dbraw/zinc/95/02/23/523950223.db2.gz FMLDJMBRLMAVFW-NXEZZACHSA-N 0 0 255.318 -1.041 10 0 CAAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CN1CC(=O)NC1=O ZINC000265448806 524015194 /nfs/dbraw/zinc/01/51/94/524015194.db2.gz WHOAOGSEVUXCEC-MRVPVSSYSA-N 0 0 282.300 -1.383 10 0 CAAERN CNC(=O)CN1CCC(NC(=O)C2=NNC(=O)CC2)CC1 ZINC000040433530 524071471 /nfs/dbraw/zinc/07/14/71/524071471.db2.gz ULLDLMKNRZKWKU-UHFFFAOYSA-N 0 0 295.343 -1.421 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCC(=O)NC1 ZINC000110906212 534762455 /nfs/dbraw/zinc/76/24/55/534762455.db2.gz RZNDMGKCVLZZEC-SECBINFHSA-N 0 0 289.295 -1.109 10 0 CAAERN CNC(=O)[C@H]1CCCN(C(=O)[C@H]2COCCN2)C1 ZINC000226345835 524114356 /nfs/dbraw/zinc/11/43/56/524114356.db2.gz GTIWKEVSKWOOAK-VHSXEESVSA-N 0 0 255.318 -1.041 10 0 CAAERN O=C(Cn1cnnn1)N1CC[C@H](N2CCOCC2)C1 ZINC000172766012 534760954 /nfs/dbraw/zinc/76/09/54/534760954.db2.gz JWBYHIQHQVAMNP-JTQLQIEISA-N 0 0 266.305 -1.394 10 0 CAAERN C[C@@H](CC[NH+](C)C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049561571 524470209 /nfs/dbraw/zinc/47/02/09/524470209.db2.gz ZPENKLZWYSDMRP-YUMQZZPRSA-N 0 0 274.321 -1.046 10 0 CAAERN C[C@@H]1CN(C(=O)CCc2nnc[nH]2)C[C@@H](C(N)=O)O1 ZINC000157521623 524775196 /nfs/dbraw/zinc/77/51/96/524775196.db2.gz SIYVDOXTUAGCSI-SFYZADRCSA-N 0 0 267.289 -1.162 10 0 CAAERN CS(=O)(=O)N1CCN(C(=O)Cn2ccc(N)n2)CC1 ZINC000050467831 525175132 /nfs/dbraw/zinc/17/51/32/525175132.db2.gz NZLPVFVWZKMTPN-UHFFFAOYSA-N 0 0 287.345 -1.431 10 0 CAAERN CS(=O)(=O)NCCNC(=O)Cn1cc(N)ccc1=O ZINC000061090571 525193521 /nfs/dbraw/zinc/19/35/21/525193521.db2.gz HWFMCLKGOJDNGV-UHFFFAOYSA-N 0 0 288.329 -1.904 10 0 CAAERN CS(=O)(=O)NCCNS(=O)(=O)c1ccc(N)nc1 ZINC000050657077 525196671 /nfs/dbraw/zinc/19/66/71/525196671.db2.gz GKGDCFDONKWZLY-UHFFFAOYSA-N 0 0 294.358 -1.509 10 0 CAAERN C[C@]1(C(=O)N[C@H](CC(N)=O)C(=O)[O-])CCC[NH2+]C1 ZINC000062858464 525216425 /nfs/dbraw/zinc/21/64/25/525216425.db2.gz VKXMXYGVGYMPGP-HQJQHLMTSA-N 0 0 257.290 -1.179 10 0 CAAERN C[C@@H](NS(C)(=O)=O)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000365063508 525584310 /nfs/dbraw/zinc/58/43/10/525584310.db2.gz TXUMVWRCYFBOBY-SFYZADRCSA-N 0 0 277.346 -1.339 10 0 CAAERN C[C@@H](NS(C)(=O)=O)C(=O)N1CCCNC(=O)[C@H]1C ZINC000365063501 525584006 /nfs/dbraw/zinc/58/40/06/525584006.db2.gz TXUMVWRCYFBOBY-HTQZYQBOSA-N 0 0 277.346 -1.339 10 0 CAAERN C[C@H](C(=O)[O-])[NH+]1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000051639423 526183943 /nfs/dbraw/zinc/18/39/43/526183943.db2.gz BKIPHQFDHVDWHW-SSDOTTSWSA-N 0 0 268.273 -1.066 10 0 CAAERN C[C@H]1C(=O)NCCN1C(=O)Cn1cnc2c1ncnc2N ZINC000264460746 526206044 /nfs/dbraw/zinc/20/60/44/526206044.db2.gz UXXUTNPODJEKRF-ZETCQYMHSA-N 0 0 289.299 -1.245 10 0 CAAERN O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CN1CCC[NH2+]CC1 ZINC000061273419 526290305 /nfs/dbraw/zinc/29/03/05/526290305.db2.gz UTBTUHHSLDAPNZ-UWVGGRQHSA-N 0 0 271.317 -1.672 10 0 CAAERN O=C([O-])[C@H](CO)NC(=O)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000049571582 526303114 /nfs/dbraw/zinc/30/31/14/526303114.db2.gz MUMUFQHUIJYPCI-VGMNWLOBSA-N 0 0 257.290 -1.032 10 0 CAAERN CC(=O)N1CC(C(=O)NC[C@@H]2CN(C)CCO2)C1 ZINC000188341588 526516383 /nfs/dbraw/zinc/51/63/83/526516383.db2.gz RSURHHAKBDUJNZ-LLVKDONJSA-N 0 0 255.318 -1.089 10 0 CAAERN O=C(CN1C[C@H](F)C[C@H]1CO)N1CCNC(=O)C1 ZINC000366686876 526819420 /nfs/dbraw/zinc/81/94/20/526819420.db2.gz VUPFILCGPWJUBB-BDAKNGLRSA-N 0 0 259.281 -1.651 10 0 CAAERN CC(=O)N[C@@H]1CCN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 ZINC000504462497 526862855 /nfs/dbraw/zinc/86/28/55/526862855.db2.gz VAKQEMLXABHYDT-JXUBOQSCSA-N 0 0 273.289 -1.668 10 0 CAAERN NC(=O)CN(CC(N)=O)[C@H]1CS(=O)(=O)C[C@@H]1N ZINC000061807395 526880425 /nfs/dbraw/zinc/88/04/25/526880425.db2.gz JSMRNNXFOGAYRK-WDSKDSINSA-N 0 0 264.307 -3.617 10 0 CAAERN NC(=O)CN(CC(N)=O)C[C@@H](O)c1ccc(N)cc1 ZINC000061804546 526880701 /nfs/dbraw/zinc/88/07/01/526880701.db2.gz MAVQYYVBNMMDJM-SNVBAGLBSA-N 0 0 266.301 -1.425 10 0 CAAERN NC(=O)Cn1cc(NC(=O)C2=NNC(=O)CC2)cn1 ZINC000040445163 526913313 /nfs/dbraw/zinc/91/33/13/526913313.db2.gz FJQPZOLGNWEADF-UHFFFAOYSA-N 0 0 264.245 -1.427 10 0 CAAERN Cn1cc(C(=O)N2CCN(S(N)(=O)=O)CC2)nn1 ZINC000289895689 527159926 /nfs/dbraw/zinc/15/99/26/527159926.db2.gz JYOXCOLGRGMNJC-UHFFFAOYSA-N 0 0 274.306 -2.224 10 0 CAAERN [NH3+]CCCNS(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000051355195 527180826 /nfs/dbraw/zinc/18/08/26/527180826.db2.gz BWORLYJSIZSSEZ-UHFFFAOYSA-N 0 0 265.335 -1.034 10 0 CAAERN [NH3+]C[C@H]1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])C1 ZINC000050251404 527238201 /nfs/dbraw/zinc/23/82/01/527238201.db2.gz NBZTXANTWNFGPN-IWSPIJDZSA-N 0 0 257.290 -1.093 10 0 CAAERN NNc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)nn1 ZINC000051093789 527276409 /nfs/dbraw/zinc/27/64/09/527276409.db2.gz MZNQVFYURBHPDP-ZETCQYMHSA-N 0 0 285.329 -1.073 10 0 CAAERN NNc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)nn1 ZINC000051093790 527276864 /nfs/dbraw/zinc/27/68/64/527276864.db2.gz MZNQVFYURBHPDP-SSDOTTSWSA-N 0 0 285.329 -1.073 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)CCn2cncn2)CC1 ZINC000040380815 527297562 /nfs/dbraw/zinc/29/75/62/527297562.db2.gz WRMHCQMUNFYCGY-UHFFFAOYSA-N 0 0 288.333 -1.984 10 0 CAAERN Nc1cc(S(=O)(=O)NCCS(N)(=O)=O)ccn1 ZINC000050657269 527458827 /nfs/dbraw/zinc/45/88/27/527458827.db2.gz ZZZPTMRJGSOJCM-UHFFFAOYSA-N 0 0 280.331 -1.769 10 0 CAAERN Nc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nn1 ZINC000050693858 527471686 /nfs/dbraw/zinc/47/16/86/527471686.db2.gz DQKHRYOFVHLYMP-ZCFIWIBFSA-N 0 0 256.287 -1.024 10 0 CAAERN Nc1cnn(C[C@H](O)CN2CCS(=O)CC2)c1 ZINC000049691295 527540058 /nfs/dbraw/zinc/54/00/58/527540058.db2.gz AHNKUJMFQIONBN-SNVBAGLBSA-N 0 0 258.347 -1.110 10 0 CAAERN O=C([O-])CNC(=O)CNC(=O)CN1CCC[NH2+]CC1 ZINC000061273311 527611710 /nfs/dbraw/zinc/61/17/10/527611710.db2.gz LRQZNKUPBUTHGQ-UHFFFAOYSA-N 0 0 272.305 -2.401 10 0 CAAERN Cc1nn(C)c(N(CC(N)=O)CC(N)=O)c1C=O ZINC000061807716 527669840 /nfs/dbraw/zinc/66/98/40/527669840.db2.gz DSBYKQNBBPNCKB-UHFFFAOYSA-N 0 0 253.262 -1.682 10 0 CAAERN CC(C)[C@H]1C(=O)NCCN1C(=O)Cn1cn[nH]c1=O ZINC000134154134 527754515 /nfs/dbraw/zinc/75/45/15/527754515.db2.gz UEELFWPMLIYVHW-VIFPVBQESA-N 0 0 267.289 -1.446 10 0 CAAERN CCN1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)CC1=O ZINC000191530703 527911690 /nfs/dbraw/zinc/91/16/90/527911690.db2.gz NUFVFXBUYRTSRS-JTQLQIEISA-N 0 0 282.344 -1.168 10 0 CAAERN CCN1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O ZINC000191530718 527911995 /nfs/dbraw/zinc/91/19/95/527911995.db2.gz NUFVFXBUYRTSRS-SNVBAGLBSA-N 0 0 282.344 -1.168 10 0 CAAERN CCN1C[C@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000178733672 527956181 /nfs/dbraw/zinc/95/61/81/527956181.db2.gz VWJGYPFYGDYLNL-VXGBXAGGSA-N 0 0 280.372 -1.029 10 0 CAAERN CCN1C[C@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178733692 527956932 /nfs/dbraw/zinc/95/69/32/527956932.db2.gz VWJGYPFYGDYLNL-NEPJUHHUSA-N 0 0 280.372 -1.029 10 0 CAAERN CCN(CC(N)=O)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000191724386 527979669 /nfs/dbraw/zinc/97/96/69/527979669.db2.gz LXFVHGMFJBTRBP-SECBINFHSA-N 0 0 270.333 -1.483 10 0 CAAERN CCNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370612 528092035 /nfs/dbraw/zinc/09/20/35/528092035.db2.gz JIHQGDYTSMWRMK-NSHDSACASA-N 0 0 284.360 -1.745 10 0 CAAERN CCNC(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370475 528126844 /nfs/dbraw/zinc/12/68/44/528126844.db2.gz WFHQNWMQOLPKSR-SNVBAGLBSA-N 0 0 270.333 -1.152 10 0 CAAERN CCCNC(=O)CN(C)C(=O)CN1CCO[C@H](CO)C1 ZINC000094268239 528376044 /nfs/dbraw/zinc/37/60/44/528376044.db2.gz LCUYYCNZVIMXBM-NSHDSACASA-N 0 0 287.360 -1.336 10 0 CAAERN CCCNC(=O)CN(C)C(=O)CN1CCO[C@@H](CO)C1 ZINC000094268240 528376362 /nfs/dbraw/zinc/37/63/62/528376362.db2.gz LCUYYCNZVIMXBM-LLVKDONJSA-N 0 0 287.360 -1.336 10 0 CAAERN CCCNS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000336728852 528521552 /nfs/dbraw/zinc/52/15/52/528521552.db2.gz XADGAIWFVAZWFY-SECBINFHSA-N 0 0 265.335 -1.457 10 0 CAAERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NC(CO)CO ZINC000087751632 528806486 /nfs/dbraw/zinc/80/64/86/528806486.db2.gz RNTMWLVCIJGWDS-SNVBAGLBSA-N 0 0 294.373 -1.340 10 0 CAAERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC(CO)CO ZINC000087751635 528808937 /nfs/dbraw/zinc/80/89/37/528808937.db2.gz RNTMWLVCIJGWDS-JTQLQIEISA-N 0 0 294.373 -1.340 10 0 CAAERN CCOC(=O)COCCN1CCOC[C@@H]1C(N)=O ZINC000129801623 528821889 /nfs/dbraw/zinc/82/18/89/528821889.db2.gz ZYYZLRRFOARUFI-SECBINFHSA-N 0 0 260.290 -1.248 10 0 CAAERN CCOC(=O)COCCN1CCOC[C@H]1C(N)=O ZINC000129801837 528823131 /nfs/dbraw/zinc/82/31/31/528823131.db2.gz ZYYZLRRFOARUFI-VIFPVBQESA-N 0 0 260.290 -1.248 10 0 CAAERN CC(C)N(CC(N)=O)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000078586176 528870731 /nfs/dbraw/zinc/87/07/31/528870731.db2.gz UISGDWWKCZAGGG-JTQLQIEISA-N 0 0 284.360 -1.094 10 0 CAAERN CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC(C)(C)c1nnn[n-]1 ZINC000262280484 529038187 /nfs/dbraw/zinc/03/81/87/529038187.db2.gz ZEJGHOUKOHEOJW-QMMMGPOBSA-N 0 0 283.336 -1.350 10 0 CAAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NC[C@](C)(O)CO ZINC000090285534 529219245 /nfs/dbraw/zinc/21/92/45/529219245.db2.gz KNJDCGWETVVGRX-RNSXUZJQSA-N 0 0 261.322 -1.071 10 0 CAAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)NC[C@@](C)(O)CO ZINC000227336740 529257481 /nfs/dbraw/zinc/25/74/81/529257481.db2.gz KNJDCGWETVVGRX-DKCNOQQISA-N 0 0 261.322 -1.071 10 0 CAAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)N[C@H](CO)C(=O)OC ZINC000251676379 529257595 /nfs/dbraw/zinc/25/75/95/529257595.db2.gz CTWDZMPEEDFSDR-RNJXMRFFSA-N 0 0 275.305 -1.281 10 0 CAAERN NC(=[NH2+])NCCO[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-] ZINC000004095710 560193548 /nfs/dbraw/zinc/19/35/48/560193548.db2.gz GSDBGCKBBJVPNC-SCSAIBSYSA-N 0 0 270.182 -1.985 10 0 in-vitro CAAERN CC(C)O[C@@H]1CS(=O)(=O)C[C@@H]1S(N)(=O)=O ZINC000711244107 545497107 /nfs/dbraw/zinc/49/71/07/545497107.db2.gz FKDRVWJRTHXCRV-RQJHMYQMSA-N 0 0 257.333 -1.135 10 0 CAAERN CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000221178305 545499486 /nfs/dbraw/zinc/49/94/86/545499486.db2.gz FTYOLWJBMHEQHJ-ZJUUUORDSA-N 0 0 292.357 -1.370 10 0 CAAERN CS(=O)(=O)c1cnn([C@H]2CS(=O)(=O)C[C@@H]2O)c1 ZINC000725250887 545500917 /nfs/dbraw/zinc/50/09/17/545500917.db2.gz ABLXUOGTHNVLSC-YUMQZZPRSA-N 0 0 280.327 -1.383 10 0 CAAERN CS(=O)(=O)c1cnn([C@H]2CS(=O)(=O)C[C@H]2O)c1 ZINC000725250885 545501263 /nfs/dbraw/zinc/50/12/63/545501263.db2.gz ABLXUOGTHNVLSC-JGVFFNPUSA-N 0 0 280.327 -1.383 10 0 CAAERN COC(=O)CCS(=O)(=O)N=S1(=O)CCNCC1 ZINC000725261099 545502727 /nfs/dbraw/zinc/50/27/27/545502727.db2.gz MZGJRZWSZFXCJW-UHFFFAOYSA-N 0 0 284.359 -1.050 10 0 CAAERN CCN1CCN(CC(=O)N2CCN(C)C[C@@H]2C)C(=O)C1=O ZINC000329296767 545508771 /nfs/dbraw/zinc/50/87/71/545508771.db2.gz SYKBGOPRAGGNSN-NSHDSACASA-N 0 0 296.371 -1.160 10 0 CAAERN CN(C)C(=O)CN(C)CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000247992623 545509811 /nfs/dbraw/zinc/50/98/11/545509811.db2.gz LVBWTPOSJUBIKD-SNVBAGLBSA-N 0 0 284.360 -1.270 10 0 CAAERN Cn1ccnc(NC[C@](C)(O)CN2CCOCC2)c1=O ZINC000329699209 545510102 /nfs/dbraw/zinc/51/01/02/545510102.db2.gz CZSMJVZPRKYUKQ-ZDUSSCGKSA-N 0 0 282.344 -0.725 10 0 CAAERN O=C(CN1CCOCC1=O)N1C[C@@H](O)C[C@@H]1CO ZINC000329859649 545510786 /nfs/dbraw/zinc/51/07/86/545510786.db2.gz OXVJUXYVIJLXJL-BDAKNGLRSA-N 0 0 258.274 -2.201 10 0 CAAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H]1CC(=O)NC(=O)N1 ZINC000220373438 545511460 /nfs/dbraw/zinc/51/14/60/545511460.db2.gz MTORIHSGCRWDMM-FXQIFTODSA-N 0 0 255.274 -1.138 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2COCCO2)[C@@H]1C(N)=O ZINC000408060237 545514327 /nfs/dbraw/zinc/51/43/27/545514327.db2.gz CUMBQEZCYBHONF-HLTSFMKQSA-N 0 0 258.274 -1.497 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2CCO[C@H](C)[C@H]2C(N)=O)N(C)C1 ZINC000408061497 545515293 /nfs/dbraw/zinc/51/52/93/545515293.db2.gz WIDHLBXJRXENIX-RCWTZXSCSA-N 0 0 285.344 -1.193 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@H]2COCCN2C)[C@@H]1C(N)=O ZINC000408062040 545516358 /nfs/dbraw/zinc/51/63/58/545516358.db2.gz XUTSBJYREYDMRA-BBBLOLIVSA-N 0 0 271.317 -1.582 10 0 CAAERN CCNC(=O)NC(=O)CN1CC[C@H]2[C@@H](C1)NC(=O)N2C ZINC000408044293 545513067 /nfs/dbraw/zinc/51/30/67/545513067.db2.gz UFQIFEKHLLLGGH-BDAKNGLRSA-N 0 0 283.332 -1.070 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1CC[C@H]2[C@@H](C1)NC(=O)N2C ZINC000408041631 545513834 /nfs/dbraw/zinc/51/38/34/545513834.db2.gz HSIHXQLYKABFCI-YIZRAAEISA-N 0 0 283.332 -1.072 10 0 CAAERN CCN1CCN(CC(=O)N[C@H]2CCO[C@H]2C)C(=O)C1=O ZINC000332774652 545524129 /nfs/dbraw/zinc/52/41/29/545524129.db2.gz XQPWFHYXCBJHSD-UWVGGRQHSA-N 0 0 283.328 -1.029 10 0 CAAERN O=C(NC[C@@H](O)CN1CCOCC1)[C@]1(O)CCSC1 ZINC000332772317 545524264 /nfs/dbraw/zinc/52/42/64/545524264.db2.gz DOFMODBMUXKDNY-PWSUYJOCSA-N 0 0 290.385 -1.336 10 0 CAAERN CN(C(=O)N[C@H]1CCC(=O)N(C)C1=O)[C@H]1CCNC1=O ZINC000333393366 545527414 /nfs/dbraw/zinc/52/74/14/545527414.db2.gz MMBNNIAFJKJPKF-YUMQZZPRSA-N 0 0 282.300 -1.336 10 0 CAAERN O=C([C@H]1COCCN1)N1CC[C@H](N2CCOCC2)C1 ZINC000088372415 545540053 /nfs/dbraw/zinc/54/00/53/545540053.db2.gz YVFTUBQQXMIJBT-NWDGAFQWSA-N 0 0 269.345 -1.092 10 0 CAAERN C[C@H](NC(N)=O)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172751733 545544770 /nfs/dbraw/zinc/54/47/70/545544770.db2.gz DXZIMSFVHSBBSO-VHSXEESVSA-N 0 0 270.333 -1.024 10 0 CAAERN COCC(=O)NCC[C@H]1CNCCS1(=O)=O ZINC000669379900 545546581 /nfs/dbraw/zinc/54/65/81/545546581.db2.gz MEGPMLQKBHCIJL-QMMMGPOBSA-N 0 0 250.320 -1.474 10 0 CAAERN CCS(=O)(=O)NCC[C@@H]1CNCCS1(=O)=O ZINC000669379689 545546598 /nfs/dbraw/zinc/54/65/98/545546598.db2.gz JFVACXFFZAVGCP-MRVPVSSYSA-N 0 0 270.376 -1.298 10 0 CAAERN NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1N ZINC000669678934 545550705 /nfs/dbraw/zinc/55/07/05/545550705.db2.gz RTRQQBHATOEIAF-HJGQOHIQSA-N 0 0 258.234 -2.824 10 0 CAAERN C[C@H]1OCCN[C@@H]1C(=O)NCC(C)(C)NS(C)(=O)=O ZINC000381403315 545562695 /nfs/dbraw/zinc/56/26/95/545562695.db2.gz OWBYAMLOTAHXHH-BDAKNGLRSA-N 0 0 293.389 -1.193 10 0 CAAERN CCS(=O)(=O)C[C@H](O)CNC(=O)CN(C)C ZINC000675056545 545557007 /nfs/dbraw/zinc/55/70/07/545557007.db2.gz MUURRULHADYPNY-MRVPVSSYSA-N 0 0 252.336 -1.540 10 0 CAAERN CCS(=O)(=O)C[C@H](O)CNC(=O)CCOC ZINC000675056512 545557370 /nfs/dbraw/zinc/55/73/70/545557370.db2.gz LMOZHRUWNGOWJG-MRVPVSSYSA-N 0 0 253.320 -1.065 10 0 CAAERN CCOC(=O)C(=O)N1CCN2[C@H](CNS2(=O)=O)C1 ZINC000675075316 545557912 /nfs/dbraw/zinc/55/79/12/545557912.db2.gz LXMHOCNAYDTCPV-SSDOTTSWSA-N 0 0 277.302 -2.090 10 0 CAAERN CC(C)S(=O)(=O)NC[C@H]1CNCCS1(=O)=O ZINC000675074301 545558043 /nfs/dbraw/zinc/55/80/43/545558043.db2.gz FGEJYIGGIJVULN-MRVPVSSYSA-N 0 0 270.376 -1.299 10 0 CAAERN CC(C)S(=O)(=O)NC[C@@H]1CNCCS1(=O)=O ZINC000675074308 545558102 /nfs/dbraw/zinc/55/81/02/545558102.db2.gz FGEJYIGGIJVULN-QMMMGPOBSA-N 0 0 270.376 -1.299 10 0 CAAERN CCS(=O)(=O)NC[C@@H]1CNCCS1(=O)=O ZINC000675075733 545558264 /nfs/dbraw/zinc/55/82/64/545558264.db2.gz PYTMVQVIEZJZGQ-ZETCQYMHSA-N 0 0 256.349 -1.688 10 0 CAAERN COC(=O)C(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 ZINC000675075081 545558268 /nfs/dbraw/zinc/55/82/68/545558268.db2.gz GLKRGVJRHUTOQJ-LURJTMIESA-N 0 0 263.275 -2.480 10 0 CAAERN COCCC(=O)NC[C@@H]1CNCCS1(=O)=O ZINC000675074821 545558272 /nfs/dbraw/zinc/55/82/72/545558272.db2.gz ISNWNVSNVZTIJP-QMMMGPOBSA-N 0 0 250.320 -1.474 10 0 CAAERN COCCC(=O)NC[C@H]1CNCCS1(=O)=O ZINC000675074819 545558393 /nfs/dbraw/zinc/55/83/93/545558393.db2.gz ISNWNVSNVZTIJP-MRVPVSSYSA-N 0 0 250.320 -1.474 10 0 CAAERN COC(=O)C(=O)N1CCN2[C@H](CNS2(=O)=O)C1 ZINC000675075083 545558506 /nfs/dbraw/zinc/55/85/06/545558506.db2.gz GLKRGVJRHUTOQJ-ZCFIWIBFSA-N 0 0 263.275 -2.480 10 0 CAAERN O=C([C@@H]1COCCN1)N1CCN(C2CC2)C(=O)C1 ZINC000262084374 545560211 /nfs/dbraw/zinc/56/02/11/545560211.db2.gz XYQWNQPPHMVJOP-JTQLQIEISA-N 0 0 253.302 -1.192 10 0 CAAERN O=C(CN1CCOC[C@@H]1CO)NC[C@H]1CCCO1 ZINC000168810864 545575459 /nfs/dbraw/zinc/57/54/59/545575459.db2.gz WLOKMCYTSCHADP-WDEREUQCSA-N 0 0 258.318 -1.025 10 0 CAAERN O=C1CNC=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000004095986 560193731 /nfs/dbraw/zinc/19/37/31/560193731.db2.gz PNAAOYLIDNSLKV-NBEYISGCSA-N 0 0 266.257 -1.031 10 0 in-vitro CAAERN [NH3+][C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000004096110 560193787 /nfs/dbraw/zinc/19/37/87/560193787.db2.gz UGKIWJFUWGWWEX-XJQRDMAOSA-N 0 0 258.167 -3.785 10 0 in-vitro CAAERN NC(=O)NCNC(=O)NCNC(=O)NCNC(N)=O ZINC000004097105 560194414 /nfs/dbraw/zinc/19/44/14/560194414.db2.gz NORSOBXRJTUXCY-UHFFFAOYSA-N 0 0 276.257 -3.206 10 0 in-vitro CAAERN O=C1CNC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000004654610 560198771 /nfs/dbraw/zinc/19/87/71/560198771.db2.gz PICFAMQFTUCMDC-PNHWDRBUSA-N 0 0 282.256 -2.060 10 0 in-vitro CAAERN O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000034018102 571748791 /nfs/dbraw/zinc/74/87/91/571748791.db2.gz JZJSKYCAKGGJBO-VGMNWLOBSA-N 0 0 268.273 -1.756 10 0 endogenous,in-vitro CAAERN NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000034410585 571751507 /nfs/dbraw/zinc/75/15/07/571751507.db2.gz LOJYQMFIIJVETK-NTSWFWBYSA-N 0 0 274.277 -2.586 10 0 endogenous,in-man CAAERN C[C@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O ZINC000199120766 570379430 /nfs/dbraw/zinc/37/94/30/570379430.db2.gz SAHIJEYUSDHHGL-BCROTXFESA-N 0 0 275.236 -1.694 10 0 CAAERN O=c1ccn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2F)c(=O)[nH]1 ZINC000219755724 570379753 /nfs/dbraw/zinc/37/97/53/570379753.db2.gz QMLNPJRBOJRGPS-JVZYCSMKSA-N 0 0 264.184 -1.578 10 0 CAAERN [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533725 571687063 /nfs/dbraw/zinc/68/70/63/571687063.db2.gz OAMLVOVXNKILLQ-RQJHMYQMSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004533757 571687183 /nfs/dbraw/zinc/68/71/83/571687183.db2.gz SIFXMYAHXJGAFC-RITPCOANSA-N 0 0 289.292 -2.379 10 0 endogenous,in-man CAAERN [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556674 571687263 /nfs/dbraw/zinc/68/72/63/571687263.db2.gz CIOWSLJGLSUOME-NKWVEPMBSA-N 0 0 261.278 -1.513 10 0 endogenous,in-man CAAERN NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000040472704 571763281 /nfs/dbraw/zinc/76/32/81/571763281.db2.gz ONWMQORSVZYVNH-VHSXEESVSA-N 0 0 295.295 -1.293 10 0 endogenous,in-man CAAERN NC(=O)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000050027877 571769668 /nfs/dbraw/zinc/76/96/68/571769668.db2.gz ONWMQORSVZYVNH-ZJUUUORDSA-N 0 0 295.295 -1.293 10 0 endogenous,in-man CAAERN NC(=O)CC[C@@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000100771033 571813747 /nfs/dbraw/zinc/81/37/47/571813747.db2.gz BCLVLAZXTOULCD-FSDSQADBSA-N 0 0 259.262 -2.456 10 0 endogenous,in-vitro CAAERN Nc1nc2c(c(=O)[nH]1)N[C@@H]([C@H](O)[C@@H](O)CO)[C@@H](O)N2O ZINC000031259178 574414033 /nfs/dbraw/zinc/41/40/33/574414033.db2.gz KQZRTOGFDRQBSR-APWCFEICSA-N 0 0 289.248 -3.626 10 0 endogenous,in-vitro CAAERN O=S1(=O)CC[C@@]2(C1)NC[C@@]1(COCCN1)CO2 ZINC000757142237 582109048 /nfs/dbraw/zinc/10/90/48/582109048.db2.gz KTMJFABDFZOEGZ-NXEZZACHSA-N 0 0 262.331 -1.520 10 0 CAAERN CN1CCOC[C@]12CN[C@]1(CCS(=O)(=O)C1)OC2 ZINC000757145082 582109130 /nfs/dbraw/zinc/10/91/30/582109130.db2.gz ODBXLWZJMMDZAI-WDEREUQCSA-N 0 0 276.358 -1.178 10 0 CAAERN OC[C@H]1COCCN1C[C@H](O)CN1CCOCC1 ZINC000384704550 582126257 /nfs/dbraw/zinc/12/62/57/582126257.db2.gz CZWFMXQWNXGIBP-NWDGAFQWSA-N 0 0 260.334 -1.627 10 0 CAAERN NS(=O)(=O)C[C@H]1OCC[C@]12CCS(=O)(=O)C2 ZINC000757213378 582169320 /nfs/dbraw/zinc/16/93/20/582169320.db2.gz SNYKYMCDZXATOV-HTQZYQBOSA-N 0 0 269.344 -1.131 10 0 CAAERN NS(=O)(=O)C[C@H]1OC(=O)C[C@@]12CCS(=O)(=O)C2 ZINC000757216157 582169379 /nfs/dbraw/zinc/16/93/79/582169379.db2.gz GNQXNAOISIQYEX-HTRCEHHLSA-N 0 0 283.327 -1.605 10 0 CAAERN CCS(=O)(=O)CCN1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000122133051 582256412 /nfs/dbraw/zinc/25/64/12/582256412.db2.gz KCKDHSPIJGMJHL-RKDXNWHRSA-N 0 0 264.347 -1.004 10 0 CAAERN O=C(C[C@@H]1CS(=O)(=O)CCN1)NCCN1CCCC1 ZINC000124937067 582260082 /nfs/dbraw/zinc/26/00/82/582260082.db2.gz PHAXGKPPIGDKMD-LLVKDONJSA-N 0 0 289.401 -1.025 10 0 CAAERN CN(CCNC(=O)C[C@@H]1CS(=O)(=O)CCN1)C1CC1 ZINC000125068437 582260114 /nfs/dbraw/zinc/26/01/14/582260114.db2.gz YVZJVHWOXQRLQO-SNVBAGLBSA-N 0 0 289.401 -1.027 10 0 CAAERN CCOC(=O)[C@H](C)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125026672 582260137 /nfs/dbraw/zinc/26/01/37/582260137.db2.gz PDLJHXCCSLFFHN-IUCAKERBSA-N 0 0 292.357 -1.169 10 0 CAAERN CN1CCC[C@H](NC(=O)C[C@@H]2CS(=O)(=O)CCN2)C1 ZINC000125006355 582260152 /nfs/dbraw/zinc/26/01/52/582260152.db2.gz NLJZNFCWUDEQBE-WDEREUQCSA-N 0 0 289.401 -1.027 10 0 CAAERN CCOC(=O)[C@@H](C)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125026451 582260179 /nfs/dbraw/zinc/26/01/79/582260179.db2.gz PDLJHXCCSLFFHN-BDAKNGLRSA-N 0 0 292.357 -1.169 10 0 CAAERN CCOC(=O)[C@H](C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125026142 582260181 /nfs/dbraw/zinc/26/01/81/582260181.db2.gz PDLJHXCCSLFFHN-DTWKUNHWSA-N 0 0 292.357 -1.169 10 0 CAAERN O=C([O-])[C@@]1(N2CC[NH2+]CC2)CCCS(=O)(=O)C1 ZINC000069135922 656023305 /nfs/dbraw/zinc/02/33/05/656023305.db2.gz BZOKJUQAERNPFK-SNVBAGLBSA-N 0 0 262.331 -1.076 10 0 CAAERN CCS(=O)(=O)NCC(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408060300 656024357 /nfs/dbraw/zinc/02/43/57/656024357.db2.gz FMQVHCOEENLKNA-APPZFPTMSA-N 0 0 293.345 -1.973 10 0 CAAERN Cn1c2[nH]c(N3CCC[C@@H]3CO)nc2c(=O)n(C)c1=O ZINC000048865390 656034135 /nfs/dbraw/zinc/03/41/35/656034135.db2.gz WLBUICLSLGWUKQ-SSDOTTSWSA-N 0 0 279.300 -1.079 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCOC[C@H]2CO)c1=O ZINC000168479761 656046547 /nfs/dbraw/zinc/04/65/47/656046547.db2.gz GKYVANAJDFPPQS-SECBINFHSA-N 0 0 283.284 -2.233 10 0 CAAERN COCCN1C[C@@H](C(=O)N2CCOC[C@@H]2CO)CC1=O ZINC000168573142 656047350 /nfs/dbraw/zinc/04/73/50/656047350.db2.gz BSMIPKNMUJPHDZ-QWRGUYRKSA-N 0 0 286.328 -1.299 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)C2=COCCO2)C1 ZINC000311198330 656059174 /nfs/dbraw/zinc/05/91/74/656059174.db2.gz JERFAOWWSUKSFR-NSHDSACASA-N 0 0 256.258 -1.287 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)[C@H]2CSC(=O)N2)C1 ZINC000311192681 656059776 /nfs/dbraw/zinc/05/97/76/656059776.db2.gz GJUCVXKYUAWCNS-LDWIPMOCSA-N 0 0 273.314 -1.350 10 0 CAAERN CC[C@H](NC(=O)C[C@H]1CS(=O)(=O)CCN1)C(=O)OC ZINC000311588120 656064425 /nfs/dbraw/zinc/06/44/25/656064425.db2.gz WYNSJDHLNVRFPI-IUCAKERBSA-N 0 0 292.357 -1.169 10 0 CAAERN O=C(CN1CSCC1=O)N1CCOC[C@@H]1CO ZINC000168517707 656064830 /nfs/dbraw/zinc/06/48/30/656064830.db2.gz FRONTDUBQTWRDM-QMMMGPOBSA-N 0 0 260.315 -1.261 10 0 CAAERN CN1N=C(C(=O)N2CCOC[C@H]2CO)CCC1=O ZINC000168474311 656064843 /nfs/dbraw/zinc/06/48/43/656064843.db2.gz RPXZHLPQOJEPKQ-MRVPVSSYSA-N 0 0 255.274 -1.186 10 0 CAAERN CCOC(=O)CCS(=O)(=O)N1CCOC[C@H]1CO ZINC000168671863 656064941 /nfs/dbraw/zinc/06/49/41/656064941.db2.gz KGOVJIXUXBXEFQ-SECBINFHSA-N 0 0 281.330 -1.038 10 0 CAAERN O=C(CN1CSCC1=O)N1CCOC[C@H]1CO ZINC000168517806 656064964 /nfs/dbraw/zinc/06/49/64/656064964.db2.gz FRONTDUBQTWRDM-MRVPVSSYSA-N 0 0 260.315 -1.261 10 0 CAAERN CC(C)OC(=O)CNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000312501978 656075507 /nfs/dbraw/zinc/07/55/07/656075507.db2.gz GUZANFXGKZTXES-VIFPVBQESA-N 0 0 292.357 -1.169 10 0 CAAERN CC(C)OC(=O)CNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000312501975 656075563 /nfs/dbraw/zinc/07/55/63/656075563.db2.gz GUZANFXGKZTXES-SECBINFHSA-N 0 0 292.357 -1.169 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCO[C@@H](CO)C2)CCO1 ZINC000226812525 656109289 /nfs/dbraw/zinc/10/92/89/656109289.db2.gz HNLNAHCOBIHLRC-GHMZBOCLSA-N 0 0 258.318 -1.073 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C ZINC000094819826 656111015 /nfs/dbraw/zinc/11/10/15/656111015.db2.gz RFKZVZJUXHOTTG-BDAKNGLRSA-N 0 0 295.295 -1.196 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)c2cnsn2)C1 ZINC000310407440 656125398 /nfs/dbraw/zinc/12/53/98/656125398.db2.gz VXNZRETWYBSKSS-SECBINFHSA-N 0 0 256.287 -1.010 10 0 CAAERN COC(=O)CCCS(=O)(=O)N1CCOC[C@H]1CO ZINC000168044633 656131161 /nfs/dbraw/zinc/13/11/61/656131161.db2.gz OWVUPUFDOUBJGE-SECBINFHSA-N 0 0 281.330 -1.038 10 0 CAAERN CCNS(=O)(=O)CCNC(=O)[C@H]1COCCN1 ZINC000226337851 656137599 /nfs/dbraw/zinc/13/75/99/656137599.db2.gz NGQXNZJVKXENFQ-MRVPVSSYSA-N 0 0 265.335 -1.970 10 0 CAAERN C[C@H](O)[C@H](C)NC(=O)Cn1ccc(=O)n(C)c1=O ZINC000346436489 656164589 /nfs/dbraw/zinc/16/45/89/656164589.db2.gz WNTSIBOIHYNMQU-YUMQZZPRSA-N 0 0 255.274 -1.568 10 0 CAAERN CN1CCO[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1=O ZINC000900440656 656167391 /nfs/dbraw/zinc/16/73/91/656167391.db2.gz JGZPBGIGYGDBGY-SFYZADRCSA-N 0 0 255.274 -1.762 10 0 CAAERN CN1CCO[C@@H](CNC(=O)[C@@H]2OCCN(C)C2=O)C1 ZINC000900437120 656167507 /nfs/dbraw/zinc/16/75/07/656167507.db2.gz AUUXULYQKMKBMR-UWVGGRQHSA-N 0 0 271.317 -1.710 10 0 CAAERN CC[C@H](O)CN1CCN(C(=O)CN2CCNC(=O)C2)CC1 ZINC000900600666 656169014 /nfs/dbraw/zinc/16/90/14/656169014.db2.gz JTKZREDCTGUBRJ-LBPRGKRZSA-N 0 0 298.387 -1.667 10 0 CAAERN COC[C@@H]1C[C@@H](OC)CN1C(=O)CN1CCNC(=O)C1 ZINC000908096116 656207519 /nfs/dbraw/zinc/20/75/19/656207519.db2.gz ZWFSPDLCUYCXRV-WDEREUQCSA-N 0 0 285.344 -1.320 10 0 CAAERN CO[C@H]1C[C@H](C(=O)Nn2ccnn2)N(C(C)=O)C1 ZINC000908831736 656217166 /nfs/dbraw/zinc/21/71/66/656217166.db2.gz OGIYVMULQKPFLK-DTWKUNHWSA-N 0 0 253.262 -1.016 10 0 CAAERN CC(=O)NCC(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909150060 656218398 /nfs/dbraw/zinc/21/83/98/656218398.db2.gz SVVOPSGEYPHXFB-FXPVBKGRSA-N 0 0 252.274 -1.190 10 0 CAAERN CC(=O)NCC(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909150062 656218506 /nfs/dbraw/zinc/21/85/06/656218506.db2.gz SVVOPSGEYPHXFB-WCABBAIRSA-N 0 0 252.274 -1.190 10 0 CAAERN O=C(NC[C@H](O)CN1CCOCC1)c1cnsn1 ZINC000129394934 656257717 /nfs/dbraw/zinc/25/77/17/656257717.db2.gz HJXQISKMDINPGI-QMMMGPOBSA-N 0 0 272.330 -1.039 10 0 CAAERN CON(C)CCNC(=O)CN1CCCC[C@@H](O)C1=O ZINC000912163828 656257652 /nfs/dbraw/zinc/25/76/52/656257652.db2.gz ZCCMSFJPWDRPLG-SNVBAGLBSA-N 0 0 273.333 -1.031 10 0 CAAERN CS(=O)(=O)N1CC(C(=O)N2CCOC[C@H]2CO)C1 ZINC000912429833 656259927 /nfs/dbraw/zinc/25/99/27/656259927.db2.gz LMPOJNNTIHUCSC-SECBINFHSA-N 0 0 278.330 -1.903 10 0 CAAERN CS(=O)(=O)N1CC(C(=O)N2CCOC[C@@H]2CO)C1 ZINC000912429836 656260048 /nfs/dbraw/zinc/26/00/48/656260048.db2.gz LMPOJNNTIHUCSC-VIFPVBQESA-N 0 0 278.330 -1.903 10 0 CAAERN CCN1CCO[C@@H](C(=O)N2CCOC[C@H]2CO)C1 ZINC000912421541 656260848 /nfs/dbraw/zinc/26/08/48/656260848.db2.gz QMPZHMVGYVFAGD-GHMZBOCLSA-N 0 0 258.318 -1.073 10 0 CAAERN CCN1CCO[C@@H](C(=O)N2CCOC[C@@H]2CO)C1 ZINC000912421546 656260916 /nfs/dbraw/zinc/26/09/16/656260916.db2.gz QMPZHMVGYVFAGD-WDEREUQCSA-N 0 0 258.318 -1.073 10 0 CAAERN COC(=O)CC(=O)N1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1 ZINC000912971130 656269151 /nfs/dbraw/zinc/26/91/51/656269151.db2.gz IXQAUJNKKCWWIR-NXEZZACHSA-N 0 0 283.284 -1.066 10 0 CAAERN C[C@H]1CN(C)C[C@H](C(=O)N2CC(O)(C(N)=O)C2)O1 ZINC000913071786 656270537 /nfs/dbraw/zinc/27/05/37/656270537.db2.gz ZPKCKFIHHVGBSJ-JGVFFNPUSA-N 0 0 257.290 -2.236 10 0 CAAERN C[C@@H]1CN(C)C[C@H](C(=O)Nn2ccc(=O)[nH]c2=O)O1 ZINC000913239704 656280250 /nfs/dbraw/zinc/28/02/50/656280250.db2.gz PPAHYMAFPJIXRY-HTQZYQBOSA-N 0 0 268.273 -1.262 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)[C@H]2CSC(=O)N2)C1 ZINC000311192682 656315777 /nfs/dbraw/zinc/31/57/77/656315777.db2.gz GJUCVXKYUAWCNS-LHLIQPBNSA-N 0 0 273.314 -1.350 10 0 CAAERN CN1C(=O)OC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000062631770 656321986 /nfs/dbraw/zinc/32/19/86/656321986.db2.gz VRLCMKJVIMSQMZ-BQBZGAKWSA-N 0 0 262.287 -1.260 10 0 CAAERN CN1C(=O)OC[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000062631768 656322230 /nfs/dbraw/zinc/32/22/30/656322230.db2.gz VRLCMKJVIMSQMZ-RNFRBKRXSA-N 0 0 262.287 -1.260 10 0 CAAERN C[C@@H]1CN(C(=O)CN2C[C@H](O)C[C@@H]2CO)CCO1 ZINC000185163156 656465993 /nfs/dbraw/zinc/46/59/93/656465993.db2.gz IMGRNIQASLOEPV-GMTAPVOTSA-N 0 0 258.318 -1.339 10 0 CAAERN Cn1cnc(S(=O)(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000625598208 656698815 /nfs/dbraw/zinc/69/88/15/656698815.db2.gz QNEQGHKHGWGUIR-JGVFFNPUSA-N 0 0 261.303 -1.152 10 0 CAAERN Cn1cnc(S(=O)(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000625598209 656699751 /nfs/dbraw/zinc/69/97/51/656699751.db2.gz QNEQGHKHGWGUIR-SFYZADRCSA-N 0 0 261.303 -1.152 10 0 CAAERN C[C@@H](C(=O)NC[C@H](O)C(F)(F)F)N1CCNCC1=O ZINC000705761693 656775724 /nfs/dbraw/zinc/77/57/24/656775724.db2.gz LDXQCOGMWSYRAG-BQBZGAKWSA-N 0 0 283.250 -1.154 10 0 CAAERN CN1N=C(C(=O)N[C@H]2CCOC[C@H]2O)CCC1=O ZINC000706788126 656789358 /nfs/dbraw/zinc/78/93/58/656789358.db2.gz GISPGQRZTJKLJN-IONNQARKSA-N 0 0 255.274 -1.139 10 0 CAAERN CS(=O)(=O)CCS(=O)(=O)c1c[nH]nc1N ZINC000087196700 656896712 /nfs/dbraw/zinc/89/67/12/656896712.db2.gz JGZYZLGBMJHETB-UHFFFAOYSA-N 0 0 253.305 -1.190 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCO[C@H](CO)C2)CCO1 ZINC000094267538 656918612 /nfs/dbraw/zinc/91/86/12/656918612.db2.gz HNLNAHCOBIHLRC-MNOVXSKESA-N 0 0 258.318 -1.073 10 0 CAAERN CN1CCC[C@H](NC(=O)C[C@H]2CS(=O)(=O)CCN2)C1 ZINC000250614056 656942999 /nfs/dbraw/zinc/94/29/99/656942999.db2.gz NLJZNFCWUDEQBE-QWRGUYRKSA-N 0 0 289.401 -1.027 10 0 CAAERN CCS(=O)(=O)C1(CNC(=O)[C@@H]([NH3+])CC(=O)[O-])CC1 ZINC000693480729 976639471 /nfs/dbraw/zinc/63/94/71/976639471.db2.gz ONYGLSOPRDGGIO-ZETCQYMHSA-N 0 0 278.330 -1.128 10 0 CAAERN C[NH+](C)C[C@H](N)C(=O)NC[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000714800651 977679485 /nfs/dbraw/zinc/67/94/85/977679485.db2.gz BDWHUYVTLOIGFD-ACZMJKKPSA-N 0 0 265.260 -1.043 10 0 CAAERN CC(C)(CC(N)=O)[NH2+][C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694753491 954784001 /nfs/dbraw/zinc/78/40/01/954784001.db2.gz YEMMFLCXWAIQII-SSDOTTSWSA-N 0 0 257.290 -1.085 10 0 CAAERN CNC(=O)[C@@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694950977 954799282 /nfs/dbraw/zinc/79/92/82/954799282.db2.gz BOONFYQRHUBANB-RKDXNWHRSA-N 0 0 269.301 -1.260 10 0 CAAERN CNC(=O)[C@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694950976 954800000 /nfs/dbraw/zinc/80/00/00/954800000.db2.gz BOONFYQRHUBANB-IUCAKERBSA-N 0 0 269.301 -1.260 10 0 CAAERN NC(=O)C[C@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694913149 954800122 /nfs/dbraw/zinc/80/01/22/954800122.db2.gz UPVDTQLORWYJIN-BDAKNGLRSA-N 0 0 269.301 -1.131 10 0 CAAERN COC[C@@]1(C(=O)[O-])CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000695094761 954804631 /nfs/dbraw/zinc/80/46/31/954804631.db2.gz MUXJRHZEDMDKFV-GFCCVEGCSA-N 0 0 285.300 -1.039 10 0 CAAERN COC[C@]1(C(=O)[O-])CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000695094764 954804995 /nfs/dbraw/zinc/80/49/95/954804995.db2.gz MUXJRHZEDMDKFV-LBPRGKRZSA-N 0 0 285.300 -1.039 10 0 CAAERN C[C@@]1(CO)C[C@@H](O)CN1CCS(=O)(=O)CC(=O)[O-] ZINC000698138650 954840001 /nfs/dbraw/zinc/84/00/01/954840001.db2.gz POQZDWJYBNNOGW-SCZZXKLOSA-N 0 0 281.330 -1.697 10 0 CAAERN C[C@@H](O)C[N@H+](CCO)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000702240176 954900091 /nfs/dbraw/zinc/90/00/91/954900091.db2.gz LAXWTQFLZCKMNZ-BDAKNGLRSA-N 0 0 260.290 -1.653 10 0 CAAERN C[C@H](O)C[N@H+](CCO)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000702240178 954900356 /nfs/dbraw/zinc/90/03/56/954900356.db2.gz LAXWTQFLZCKMNZ-DTWKUNHWSA-N 0 0 260.290 -1.653 10 0 CAAERN NC(=O)[C@@H]1C[NH+]([C@@H](C(=O)[O-])C2CC2)C[C@H]1C(N)=O ZINC000703608853 954914409 /nfs/dbraw/zinc/91/44/09/954914409.db2.gz GNAHGJAQBICYFG-BWZBUEFSSA-N 0 0 255.274 -1.632 10 0 CAAERN CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000713278635 955092159 /nfs/dbraw/zinc/09/21/59/955092159.db2.gz YIPVYGYXDRULCH-ZJUUUORDSA-N 0 0 271.317 -1.408 10 0 CAAERN C[NH+](C)C[C@@]1(O)CCN(C(=O)COCC(=O)[O-])C1 ZINC000713655288 955098840 /nfs/dbraw/zinc/09/88/40/955098840.db2.gz NNTPZMPQWSYIRS-NSHDSACASA-N 0 0 260.290 -1.387 10 0 CAAERN COC[C@](C)(CO)[NH2+]CCS(=O)(=O)CC(=O)[O-] ZINC000716809810 955135447 /nfs/dbraw/zinc/13/54/47/955135447.db2.gz AULRWCMXUTZMNH-VIFPVBQESA-N 0 0 269.319 -1.527 10 0 CAAERN O=C([O-])CS(=O)(=O)CC[NH2+]C[C@H]1C[C@@H](O)C1 ZINC000720901671 955183721 /nfs/dbraw/zinc/18/37/21/955183721.db2.gz CWSLDKOZYAMATO-OCAPTIKFSA-N 0 0 251.304 -1.154 10 0 CAAERN C[N@@H+]1CC[C@@](O)(CNC(=O)CSCC(=O)[O-])C1 ZINC000702571684 968996205 /nfs/dbraw/zinc/99/62/05/968996205.db2.gz VURYZRKCUDFBHQ-SNVBAGLBSA-N 0 0 262.331 -1.013 10 0 CAAERN CN1CC[C@@H]1C[NH2+]CCS(=O)(=O)CC(=O)[O-] ZINC000710255788 969044797 /nfs/dbraw/zinc/04/47/97/969044797.db2.gz MZSXVBKMRIKAEO-MRVPVSSYSA-N 0 0 250.320 -1.221 10 0 CAAERN COC[C@@H](O)C[N@@H+]1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711578666 969059413 /nfs/dbraw/zinc/05/94/13/969059413.db2.gz HENROOQNVSVARA-GXSJLCMTSA-N 0 0 263.290 -1.204 10 0 CAAERN COC(=O)CC[N@H+](CCS(=O)(=O)N(C)C)CC(=O)[O-] ZINC000715808508 969083494 /nfs/dbraw/zinc/08/34/94/969083494.db2.gz UMSGUXWRRSXRPG-UHFFFAOYSA-N 0 0 296.345 -1.173 10 0 CAAERN COC[C@](C)(CO)[NH2+][C@@H]1CCN(CC(=O)[O-])C1=O ZINC000716829334 969089794 /nfs/dbraw/zinc/08/97/94/969089794.db2.gz QKRMZKUJRSCPLW-KCJUWKMLSA-N 0 0 260.290 -1.341 10 0 CAAERN COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@@H]1C[NH2+]CCN1C ZINC000686091844 976097531 /nfs/dbraw/zinc/09/75/31/976097531.db2.gz QJZWNERVHJPMAO-GXFFZTMASA-N 0 0 285.344 -1.018 10 0 CAAERN CN1CC[NH2+]C[C@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000686126417 976099389 /nfs/dbraw/zinc/09/93/89/976099389.db2.gz MEKYYSRAFZVPHW-IUCAKERBSA-N 0 0 257.290 -1.798 10 0 CAAERN CN1CC[NH2+]C[C@@H]1C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000686126430 976100262 /nfs/dbraw/zinc/10/02/62/976100262.db2.gz MEKYYSRAFZVPHW-RKDXNWHRSA-N 0 0 257.290 -1.798 10 0 CAAERN COCCN(CC(=O)[O-])C(=O)[C@@H]1C[NH2+]CCN1C ZINC000686124793 976100360 /nfs/dbraw/zinc/10/03/60/976100360.db2.gz GIZYMTMTIXQFGC-VIFPVBQESA-N 0 0 259.306 -1.550 10 0 CAAERN CN1CC[NH2+]C[C@@H]1C(=O)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000686129741 976101400 /nfs/dbraw/zinc/10/14/00/976101400.db2.gz YFVMMXBUKIUIDP-VHSXEESVSA-N 0 0 271.317 -1.408 10 0 CAAERN COC[C@@]1(C(=O)[O-])CCCN1C(=O)CNC(=O)C[NH3+] ZINC000692346550 976426880 /nfs/dbraw/zinc/42/68/80/976426880.db2.gz AYPZQIAMIRAREZ-LLVKDONJSA-N 0 0 273.289 -1.847 10 0 CAAERN C/C(=C/C[NH+]1C[C@H](C(N)=O)[C@@H](C(N)=O)C1)C(=O)[O-] ZINC000693357047 976600386 /nfs/dbraw/zinc/60/03/86/976600386.db2.gz ARBNMLCJIRPHPN-LZEKQGCWSA-N 0 0 255.274 -1.464 10 0 CAAERN C/C(=C\C[NH+]1C[C@H](C(N)=O)[C@@H](C(N)=O)C1)C(=O)[O-] ZINC000693357049 976600583 /nfs/dbraw/zinc/60/05/83/976600583.db2.gz ARBNMLCJIRPHPN-VSSAVIFKSA-N 0 0 255.274 -1.464 10 0 CAAERN C[C@](O)(C[NH+]1C[C@H](C(N)=O)[C@@H](C(N)=O)C1)C(=O)[O-] ZINC000693444384 976634670 /nfs/dbraw/zinc/63/46/70/976634670.db2.gz MCDUMSOAAULRDS-VGIXGZPDSA-N 0 0 259.262 -2.659 10 0 CAAERN NC(=O)[C@H]1C[N@H+](Cc2cc(C(=O)[O-])co2)C[C@H]1C(N)=O ZINC000693441709 976635093 /nfs/dbraw/zinc/63/50/93/976635093.db2.gz BUQVLPPMDUAEDO-DTORHVGOSA-N 0 0 281.268 -1.004 10 0 CAAERN NC(=O)[C@H]1C[NH+](Cc2ccoc2C(=O)[O-])C[C@@H]1C(N)=O ZINC000693441623 976635151 /nfs/dbraw/zinc/63/51/51/976635151.db2.gz AJTQNKAOMGBSAA-YUMQZZPRSA-N 0 0 281.268 -1.004 10 0 CAAERN [NH3+][C@H]1C[C@@H](C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])C1 ZINC000693628913 976648509 /nfs/dbraw/zinc/64/85/09/976648509.db2.gz HWZJXELRRVVPBS-RNJXMRFFSA-N 0 0 255.274 -1.475 10 0 CAAERN COC[C@](C)([NH2+]CCN1C(=O)CNC1=O)C(=O)[O-] ZINC000695065804 976773346 /nfs/dbraw/zinc/77/33/46/976773346.db2.gz PTVOFRDCHMJRNJ-JTQLQIEISA-N 0 0 259.262 -1.383 10 0 CAAERN O=C([O-])[C@H]1C[C@H](O)C[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000695178279 976787708 /nfs/dbraw/zinc/78/77/08/976787708.db2.gz ZPBLMYKEUZKCCP-YUMQZZPRSA-N 0 0 271.273 -1.694 10 0 CAAERN O=C([O-])[C@@H]1C[C@H](O)C[N@H+]1CCN1C(=O)CNC1=O ZINC000695239321 976789247 /nfs/dbraw/zinc/78/92/47/976789247.db2.gz XUHJTVUQPYBDSU-BQBZGAKWSA-N 0 0 257.246 -1.942 10 0 CAAERN CN1CCN(C(=O)[C@H]([NH3+])CCC(=O)[O-])[C@H](CO)C1 ZINC000699488204 976915961 /nfs/dbraw/zinc/91/59/61/976915961.db2.gz VPFHMVDVIMSFNK-DTWKUNHWSA-N 0 0 259.306 -1.687 10 0 CAAERN CN(C)C(=O)CN1CC[NH+](C[C@](C)(O)C(=O)[O-])CC1 ZINC000700817259 976979083 /nfs/dbraw/zinc/97/90/83/976979083.db2.gz BHRMBRHTTJALQR-LBPRGKRZSA-N 0 0 273.333 -1.472 10 0 CAAERN CN(CCC(=O)[O-])S(=O)(=O)NC[C@]1(O)CC[N@H+](C)C1 ZINC000702593764 977096281 /nfs/dbraw/zinc/09/62/81/977096281.db2.gz OZYFCUSMEZRNMD-SNVBAGLBSA-N 0 0 295.361 -1.706 10 0 CAAERN CO[C@@H]1C[N@H+](CCS(N)(=O)=O)[C@](C)(C(=O)[O-])C1 ZINC000702749984 977120539 /nfs/dbraw/zinc/12/05/39/977120539.db2.gz HDPIQCVBCYQORE-CBAPKCEASA-N 0 0 266.319 -1.161 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000703003578 977142044 /nfs/dbraw/zinc/14/20/44/977142044.db2.gz NRPACGFATFBJDO-RQJHMYQMSA-N 0 0 279.318 -2.062 10 0 CAAERN CO[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CC(=O)N(C)C2=O)C1 ZINC000703758568 977189686 /nfs/dbraw/zinc/18/96/86/977189686.db2.gz KBLOTWLNFBQNCK-HQJQHLMTSA-N 0 0 256.258 -1.081 10 0 CAAERN C[C@H](C(=O)N[C@H](C(=O)[O-])C1CC1)N1CCNCC1=O ZINC000705776073 977292228 /nfs/dbraw/zinc/29/22/28/977292228.db2.gz WMLQCKXFRXWTBP-XCBNKYQSSA-N 0 0 269.301 -1.214 10 0 CAAERN O=C([O-])[C@]1(O)CC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000706441280 977321682 /nfs/dbraw/zinc/32/16/82/977321682.db2.gz SGZNOIQJWCBTCJ-NSHDSACASA-N 0 0 256.258 -1.343 10 0 CAAERN O=C([O-])[C@]1(O)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000706449816 977325263 /nfs/dbraw/zinc/32/52/63/977325263.db2.gz UOBQFXZDSHSWSD-NSHDSACASA-N 0 0 258.274 -1.633 10 0 CAAERN O=C([O-])[C@]1(O)CCN(C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000706452299 977326038 /nfs/dbraw/zinc/32/60/38/977326038.db2.gz OTZNMXGFPJTDIJ-JQWIXIFHSA-N 0 0 258.318 -1.036 10 0 CAAERN O=C([O-])[C@@]1(O)CCN(C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000706452294 977326897 /nfs/dbraw/zinc/32/68/97/977326897.db2.gz OTZNMXGFPJTDIJ-CMPLNLGQSA-N 0 0 258.318 -1.036 10 0 CAAERN COCC[N@H+](C)C[C@@H](O)CN1CC(O)(C(=O)[O-])C1 ZINC000706462552 977329710 /nfs/dbraw/zinc/32/97/10/977329710.db2.gz KQHLPFBSQCZXSY-SECBINFHSA-N 0 0 262.306 -1.943 10 0 CAAERN C[C@@H]1CN(C(=O)C[N@@H+]2CC[C@](O)(C(=O)[O-])C2)CCO1 ZINC000706469482 977334308 /nfs/dbraw/zinc/33/43/08/977334308.db2.gz TZVKZDJSVGHLDJ-BXKDBHETSA-N 0 0 272.301 -1.245 10 0 CAAERN NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000707394732 977389247 /nfs/dbraw/zinc/38/92/47/977389247.db2.gz WLJBDUAQUYSADM-WDSKDSINSA-N 0 0 265.291 -2.322 10 0 CAAERN O=C([O-])C[C@@H]1C(=O)NCCN1C(=O)CCC1C[NH2+]C1 ZINC000709400215 977456385 /nfs/dbraw/zinc/45/63/85/977456385.db2.gz IBEBBGQITIYMNS-SECBINFHSA-N 0 0 269.301 -1.212 10 0 CAAERN O=C([O-])C[C@H]1C(=O)NCCN1C(=O)CCC1C[NH2+]C1 ZINC000709400217 977456390 /nfs/dbraw/zinc/45/63/90/977456390.db2.gz IBEBBGQITIYMNS-VIFPVBQESA-N 0 0 269.301 -1.212 10 0 CAAERN O=C([O-])C[NH+]1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1 ZINC000709678416 977467707 /nfs/dbraw/zinc/46/77/07/977467707.db2.gz KJUJFLQLNDFRIW-SECBINFHSA-N 0 0 269.301 -1.116 10 0 CAAERN CC[N@@H+]1CC[C@H]1CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000710074769 977478310 /nfs/dbraw/zinc/47/83/10/977478310.db2.gz IAEITLZXBIZMRI-QMMMGPOBSA-N 0 0 257.290 -1.079 10 0 CAAERN COC[C@]1(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710747414 977521894 /nfs/dbraw/zinc/52/18/94/977521894.db2.gz RNTDQRQBJUNPKP-SBMIAAHKSA-N 0 0 272.301 -1.029 10 0 CAAERN COC[C@]1(C(=O)NCCCC(=O)[O-])C[NH2+]CCO1 ZINC000710714000 977522233 /nfs/dbraw/zinc/52/22/33/977522233.db2.gz YDMUYBRFAAWXLF-NSHDSACASA-N 0 0 260.290 -1.028 10 0 CAAERN COC[C@@]1(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710747410 977522467 /nfs/dbraw/zinc/52/24/67/977522467.db2.gz RNTDQRQBJUNPKP-KBVBSXBZSA-N 0 0 272.301 -1.029 10 0 CAAERN C[C@@]1(C(=O)N2CCO[C@H](C(=O)[O-])C2)C[NH2+]CCO1 ZINC000710712397 977522531 /nfs/dbraw/zinc/52/25/31/977522531.db2.gz QDSVJJBJSDNRJS-KWQFWETISA-N 0 0 258.274 -1.323 10 0 CAAERN C[C@](O)(C[NH+]1CCC(C(=O)NCCO)CC1)C(=O)[O-] ZINC000712697151 977589115 /nfs/dbraw/zinc/58/91/15/977589115.db2.gz ZAVGLPZNBONYRO-LBPRGKRZSA-N 0 0 274.317 -1.358 10 0 CAAERN COCCCNC(=O)CN(C)C(=O)[C@H]1COCCN1 ZINC000088371108 230161524 /nfs/dbraw/zinc/16/15/24/230161524.db2.gz CZJIROHSRKZMDU-SNVBAGLBSA-N 0 0 273.333 -1.414 10 0 CAAERN C[C@@H](CN1CCOCC1)NC(=O)[C@H]1COCCN1 ZINC000088358301 230162196 /nfs/dbraw/zinc/16/21/96/230162196.db2.gz SSLWGIXKPZWMLF-WDEREUQCSA-N 0 0 257.334 -1.188 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CC(O)(C3CC3)C2)c1=O ZINC000089665499 230163724 /nfs/dbraw/zinc/16/37/24/230163724.db2.gz IMLWPKFTZIZKLR-UHFFFAOYSA-N 0 0 279.296 -1.470 10 0 CAAERN CN(C)C(=O)CNC(=O)NC[C@H]1CN(C)CCO1 ZINC000104778604 230168901 /nfs/dbraw/zinc/16/89/01/230168901.db2.gz ZNGHSQKUUOIEML-VIFPVBQESA-N 0 0 258.322 -1.296 10 0 CAAERN C[C@H]1C(=O)NCCN1C(=O)NC[C@H]1CN(C)CCO1 ZINC000106561483 230170767 /nfs/dbraw/zinc/17/07/67/230170767.db2.gz WWNBNXVABPZPEZ-UWVGGRQHSA-N 0 0 270.333 -1.153 10 0 CAAERN COCCS(=O)(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000128848382 230176760 /nfs/dbraw/zinc/17/67/60/230176760.db2.gz BXGZYURHISHAFE-UWVGGRQHSA-N 0 0 264.347 -1.023 10 0 CAAERN C[C@@H](NC(=O)[C@@H]1COCCN1)C(=O)N1CCOCC1 ZINC000135267711 230177070 /nfs/dbraw/zinc/17/70/70/230177070.db2.gz MBMRIRGRBDPSTQ-ZJUUUORDSA-N 0 0 271.317 -1.662 10 0 CAAERN C[C@H](NC(N)=O)C(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178652429 230195725 /nfs/dbraw/zinc/19/57/25/230195725.db2.gz YTFAZHNUTFTCFS-DTWKUNHWSA-N 0 0 255.322 -1.841 10 0 CAAERN CN(C(=O)[C@@H]([NH3+])CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000082572091 178109609 /nfs/dbraw/zinc/10/96/09/178109609.db2.gz VTKRICHRTAYVMS-BQBZGAKWSA-N 0 0 264.303 -1.566 10 0 CAAERN O=C(CN1C[C@H](O)C[C@@H]1CO)NC[C@H]1CCCO1 ZINC000184730538 230201090 /nfs/dbraw/zinc/20/10/90/230201090.db2.gz UZKOKZSSVXMWMA-GMTAPVOTSA-N 0 0 258.318 -1.291 10 0 CAAERN C[C@@H](O)[C@H]1O[C@@H](n2c(=O)cc[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000095933132 185033495 /nfs/dbraw/zinc/03/34/95/185033495.db2.gz APXODBGQMDSNDW-DFPOFIQKSA-N 0 0 258.230 -2.463 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)Cn2cn[nH]c2=O)CC1 ZINC000186813971 230204051 /nfs/dbraw/zinc/20/40/51/230204051.db2.gz MSJNPLDGXYIENO-SECBINFHSA-N 0 0 269.305 -1.904 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)NCC(=O)N1CCCC1 ZINC000189298658 230204318 /nfs/dbraw/zinc/20/43/18/230204318.db2.gz PQICJRPABWVPJV-LLVKDONJSA-N 0 0 296.371 -1.065 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C[C@H](O)CN1CCOCC1 ZINC000189290257 230205068 /nfs/dbraw/zinc/20/50/68/230205068.db2.gz PBLWPYNUUWODJZ-VXGBXAGGSA-N 0 0 271.361 -1.110 10 0 CAAERN C[C@H](CNC(=O)[C@@H]1CNC(=O)C1)N1CCOCC1 ZINC000194867215 230209677 /nfs/dbraw/zinc/20/96/77/230209677.db2.gz HIIHEXDZDNDETG-ZJUUUORDSA-N 0 0 255.318 -1.041 10 0 CAAERN COCCCNC(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000336810806 230235856 /nfs/dbraw/zinc/23/58/56/230235856.db2.gz JMSXJZQAEYKWEK-GFCCVEGCSA-N 0 0 273.333 -1.549 10 0 CAAERN COCCCS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000336790507 230236078 /nfs/dbraw/zinc/23/60/78/230236078.db2.gz LLOXLBFLWQDCKP-SNVBAGLBSA-N 0 0 280.346 -1.335 10 0 CAAERN O=S(=O)(N1C[C@H](F)C[C@@H]1CO)N1CCOCC1 ZINC000444277493 230334502 /nfs/dbraw/zinc/33/45/02/230334502.db2.gz AHEYBYIGLBUJMQ-RKDXNWHRSA-N 0 0 268.310 -1.032 10 0 CAAERN Cn1c(=O)cc(CN2C[C@H](F)C[C@@H]2CO)n(C)c1=O ZINC000444786239 230340076 /nfs/dbraw/zinc/34/00/76/230340076.db2.gz SRLSWSSAIPPRLR-PSASIEDQSA-N 0 0 271.292 -1.011 10 0 CAAERN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000050027880 571769467 /nfs/dbraw/zinc/76/94/67/571769467.db2.gz ZSXJENBJGRHKIG-NXEZZACHSA-N 0 0 268.269 -1.176 10 0 endogenous,in-man CAAERN CCc1nnc([C@H]2CN(S(N)(=O)=O)CCO2)[nH]1 ZINC000173740201 529701993 /nfs/dbraw/zinc/70/19/93/529701993.db2.gz YONGGEYIGDKXQG-ZCFIWIBFSA-N 0 0 261.307 -1.056 10 0 CAAERN CCc1nnc([C@@H]2CN(S(N)(=O)=O)CCO2)[nH]1 ZINC000173740184 529701173 /nfs/dbraw/zinc/70/11/73/529701173.db2.gz YONGGEYIGDKXQG-LURJTMIESA-N 0 0 261.307 -1.056 10 0 CAAERN CN1CCO[C@@H](CNC(=O)Cn2ccc(=O)n(C)c2=O)C1 ZINC000194603988 529783283 /nfs/dbraw/zinc/78/32/83/529783283.db2.gz DKLWAHJDDMZQIX-JTQLQIEISA-N 0 0 296.327 -2.006 10 0 CAAERN CN1CCO[C@@H](CNC(=O)NCCN2CCOCC2)C1 ZINC000170920864 529783619 /nfs/dbraw/zinc/78/36/19/529783619.db2.gz QNLXOTSNFRSNBA-LBPRGKRZSA-N 0 0 286.376 -1.052 10 0 CAAERN CN1CCO[C@@H]2CN(C(=O)Cn3cccnc3=O)C[C@H]21 ZINC000329977175 529785666 /nfs/dbraw/zinc/78/56/66/529785666.db2.gz ZJOKPXOELSYDDX-GHMZBOCLSA-N 0 0 278.312 -1.215 10 0 CAAERN CN1CCO[C@H](CNC(=O)NCC(=O)NC2CC2)C1 ZINC000104799142 529789406 /nfs/dbraw/zinc/78/94/06/529789406.db2.gz ZRMWBNYXALDBJX-SNVBAGLBSA-N 0 0 270.333 -1.105 10 0 CAAERN CN1CCO[C@H](CNC(=O)NCCN2CCOCC2)C1 ZINC000170920862 529789467 /nfs/dbraw/zinc/78/94/67/529789467.db2.gz QNLXOTSNFRSNBA-GFCCVEGCSA-N 0 0 286.376 -1.052 10 0 CAAERN CN1CC[C@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000178626385 529802887 /nfs/dbraw/zinc/80/28/87/529802887.db2.gz CLGRWNVBJOKUTM-NWDGAFQWSA-N 0 0 280.372 -1.029 10 0 CAAERN CNC(=O)C1(C(=O)NC[C@H]2CN(C)CCO2)CC1 ZINC000106020362 529840610 /nfs/dbraw/zinc/84/06/10/529840610.db2.gz WDCKBSOQUBFBQQ-VIFPVBQESA-N 0 0 255.318 -1.041 10 0 CAAERN CNC(=O)C1(C(=O)NC[C@@H]2CN(C)CCO2)CC1 ZINC000106020360 529840678 /nfs/dbraw/zinc/84/06/78/529840678.db2.gz WDCKBSOQUBFBQQ-SECBINFHSA-N 0 0 255.318 -1.041 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352072909 529879788 /nfs/dbraw/zinc/87/97/88/529879788.db2.gz BNJKIIXEXXVVMM-IUCAKERBSA-N 0 0 256.306 -1.543 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)CC[S@](C)=O)CCO1 ZINC000183562985 529907596 /nfs/dbraw/zinc/90/75/96/529907596.db2.gz NEUGUCJWTWLONH-QPFGOUBPSA-N 0 0 262.331 -1.272 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@H](F)C[C@@H]1CO ZINC000444566289 530013831 /nfs/dbraw/zinc/01/38/31/530013831.db2.gz DKZKUFKPKPJGSI-RNFRBKRXSA-N 0 0 254.283 -1.533 10 0 CAAERN CNS(=O)(=O)CC(=O)N[C@H]1CCCC[C@H]1O ZINC000434907216 530014226 /nfs/dbraw/zinc/01/42/26/530014226.db2.gz QMABRDVNAYHVQZ-JGVFFNPUSA-N 0 0 250.320 -1.045 10 0 CAAERN CN1C(=O)CC[C@H](NC(=O)N[C@@H]2CCCNC2=O)C1=O ZINC000333429927 530042123 /nfs/dbraw/zinc/04/21/23/530042123.db2.gz UGZOWNJWGHJGEH-SFYZADRCSA-N 0 0 282.300 -1.288 10 0 CAAERN CN1CCN(C(=O)CCNC(=O)[C@@H]2COCCN2)CC1 ZINC000178699496 530067702 /nfs/dbraw/zinc/06/77/02/530067702.db2.gz NUPMXQDPSODNMJ-NSHDSACASA-N 0 0 284.360 -1.745 10 0 CAAERN CN1CCN(C(=O)CN2CCO[C@@H](CO)C2)CC1 ZINC000168589122 530067983 /nfs/dbraw/zinc/06/79/83/530067983.db2.gz CUTYGFWAUVCEPT-LLVKDONJSA-N 0 0 257.334 -1.547 10 0 CAAERN CN1CCN(C(=O)CN2CCC[C@@H]2C(N)=O)CC1 ZINC000124497008 530068160 /nfs/dbraw/zinc/06/81/60/530068160.db2.gz APCDRWNSFWCYEJ-SNVBAGLBSA-N 0 0 254.334 -1.290 10 0 CAAERN CN1CCN(CC(=O)N2C[C@H](F)C[C@H]2CO)CC1=O ZINC000444555888 530071428 /nfs/dbraw/zinc/07/14/28/530071428.db2.gz XCHQIZLXUPNFBZ-ZJUUUORDSA-N 0 0 273.308 -1.308 10 0 CAAERN CN1CCN(CC(=O)N[C@H]2CCC(=O)NC2)CC1=O ZINC000333316471 530071695 /nfs/dbraw/zinc/07/16/95/530071695.db2.gz WFDLLMQFWQQWFL-VIFPVBQESA-N 0 0 268.317 -1.845 10 0 CAAERN Cc1cc(=O)n(CCNC(=O)c2c[nH]c(=O)[nH]2)cn1 ZINC000085555941 179093802 /nfs/dbraw/zinc/09/38/02/179093802.db2.gz QKEWHWOINHVZON-UHFFFAOYSA-N 0 0 263.257 -1.002 10 0 CAAERN O=c1[nH]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100005138 185700954 /nfs/dbraw/zinc/70/09/54/185700954.db2.gz DPRSKJHWKNHBOW-KCGFPETGSA-N 0 0 267.241 -1.664 10 0 CAAERN CC[C@@H](C[NH3+])N1CCN(c2n[nH]c(=O)[n-]c2=O)CC1 ZINC000104065215 136553917 /nfs/dbraw/zinc/55/39/17/136553917.db2.gz ZEYHLLPGJOFYRN-QMMMGPOBSA-N 0 0 268.321 -1.683 10 0 CAAERN CN1CC(=O)N(CC(=O)N[C@H]2CCC(=O)NC2)C1=O ZINC000104092270 185893774 /nfs/dbraw/zinc/89/37/74/185893774.db2.gz SHTAFRFGYGVRSU-ZETCQYMHSA-N 0 0 268.273 -1.725 10 0 CAAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@H](N)CCS(C)(=O)=O ZINC000104125673 185900090 /nfs/dbraw/zinc/90/00/90/185900090.db2.gz NSUZPIRFATYUNJ-RKDXNWHRSA-N 0 0 291.373 -1.515 10 0 CAAERN C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(=O)[nH]c1 ZINC000104130713 185903106 /nfs/dbraw/zinc/90/31/06/185903106.db2.gz ADOYMZQVSRBXIK-SSDOTTSWSA-N 0 0 271.298 -1.116 10 0 CAAERN COC(=O)[C@H](C)S(=O)(=O)N1CCNC(=O)[C@H]1C ZINC000104134326 185903210 /nfs/dbraw/zinc/90/32/10/185903210.db2.gz LVIGQYNEIVSOPT-RQJHMYQMSA-N 0 0 264.303 -1.302 10 0 CAAERN C[C@@H]1C[NH2+]C[C@@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000104219207 185934854 /nfs/dbraw/zinc/93/48/54/185934854.db2.gz LTPWJDZOXQBCHA-VGMNWLOBSA-N 0 0 292.357 -1.154 10 0 CAAERN Cn1nc(N2[C@@H]3CC[C@H]2CC(O)C3)c(=O)n(C)c1=O ZINC000104274730 185951344 /nfs/dbraw/zinc/95/13/44/185951344.db2.gz LJYZNLVJTJWASG-JVHMLUBASA-N 0 0 266.301 -1.029 10 0 CAAERN CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O ZINC000090636222 180017260 /nfs/dbraw/zinc/01/72/60/180017260.db2.gz FMAIHTNTODJPEK-UHFFFAOYSA-N 0 0 287.276 -4.044 10 0 CAAERN NC(=O)[C@@H](NC(=O)CN(CCO)CCO)c1ccccc1 ZINC000090741071 180035122 /nfs/dbraw/zinc/03/51/22/180035122.db2.gz WSZFIGPTPSMWIO-ZDUSSCGKSA-N 0 0 295.339 -1.384 10 0 CAAERN COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000105033667 186038258 /nfs/dbraw/zinc/03/82/58/186038258.db2.gz UQQHOWKTDKKTHO-LEIICMHDSA-N 0 0 282.256 -1.554 10 0 CAAERN C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000157392514 188315227 /nfs/dbraw/zinc/31/52/27/188315227.db2.gz MJRIHYBPSWPPOI-MLQRGLMKSA-N 0 0 251.235 -3.307 10 0 CAAERN COC(=O)CCCS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000129282896 291001119 /nfs/dbraw/zinc/00/11/19/291001119.db2.gz KLIDZOOWERGXMW-QMMMGPOBSA-N 0 0 294.329 -1.545 10 0 CAAERN CN1CCO[C@@H]2CN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21 ZINC000153094650 283009137 /nfs/dbraw/zinc/00/91/37/283009137.db2.gz UGSAQMQCRLCMRH-KXUCPTDWSA-N 0 0 253.302 -1.336 10 0 CAAERN CN1CCO[C@@H]2CN(CCNS(C)(=O)=O)C[C@@H]21 ZINC000130953308 283013946 /nfs/dbraw/zinc/01/39/46/283013946.db2.gz ABPSVQOHUBKEBP-VHSXEESVSA-N 0 0 263.363 -1.450 10 0 CAAERN CN1CC[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178626421 283040708 /nfs/dbraw/zinc/04/07/08/283040708.db2.gz CLGRWNVBJOKUTM-NEPJUHHUSA-N 0 0 280.372 -1.029 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000022054059 304046353 /nfs/dbraw/zinc/04/63/53/304046353.db2.gz KTNVTDIFZTZBJY-DMWPJOQESA-N 0 0 277.317 -1.609 10 0 CAAERN O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000022054079 304046412 /nfs/dbraw/zinc/04/64/12/304046412.db2.gz KTNVTDIFZTZBJY-BSJXLVFVSA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000022054067 304046485 /nfs/dbraw/zinc/04/64/85/304046485.db2.gz KTNVTDIFZTZBJY-LLHIFLOGSA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000013511397 304046516 /nfs/dbraw/zinc/04/65/16/304046516.db2.gz KTNVTDIFZTZBJY-CNVPUSNMSA-N 0 0 277.317 -1.609 10 0 in-vitro CAAERN O=C([O-])CCCCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO ZINC000022054063 304046552 /nfs/dbraw/zinc/04/65/52/304046552.db2.gz KTNVTDIFZTZBJY-QCZKYFFMSA-N 0 0 277.317 -1.609 10 0 CAAERN CN1CC[C@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178626408 283111953 /nfs/dbraw/zinc/11/19/53/283111953.db2.gz CLGRWNVBJOKUTM-RYUDHWBXSA-N 0 0 280.372 -1.029 10 0 CAAERN CN1C[C@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000090698851 283230405 /nfs/dbraw/zinc/23/04/05/283230405.db2.gz UVBYMINDTLKFND-GHMZBOCLSA-N 0 0 266.345 -1.419 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@H]2OCCN(C)[C@H]2C1 ZINC000120990133 283356701 /nfs/dbraw/zinc/35/67/01/283356701.db2.gz BNJKIIXEXXVVMM-DTWKUNHWSA-N 0 0 256.306 -1.543 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000121137086 283365669 /nfs/dbraw/zinc/36/56/69/283365669.db2.gz HCBFOCNXPBENMK-IVZWLZJFSA-N 0 0 270.333 -1.155 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)[C@@H](C)N2CCOCC2)CCO1 ZINC000408175212 283414030 /nfs/dbraw/zinc/41/40/30/283414030.db2.gz YBXQHAJDCAAEOC-MNOVXSKESA-N 0 0 285.344 -1.320 10 0 CAAERN C[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O ZINC000022054457 291241099 /nfs/dbraw/zinc/24/10/99/291241099.db2.gz GYDDKOLSWBGKSZ-GPJNPLOBSA-N 0 0 262.649 -1.171 10 0 in-vitro CAAERN C[C@H](NS(=O)(=O)N1C[C@H](C)OC[C@H]1C)C(N)=O ZINC000408160186 299328154 /nfs/dbraw/zinc/32/81/54/299328154.db2.gz UKYNXBFHGNKPMT-CSMHCCOUSA-N 0 0 265.335 -1.196 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000356941240 299336985 /nfs/dbraw/zinc/33/69/85/299336985.db2.gz VMXBHYHVPYOUPV-AEJSXWLSSA-N 0 0 291.373 -1.535 10 0 CAAERN Cn1cc(N2C[C@@H]3CN(C(=O)CO)C[C@@H]3C2=O)cn1 ZINC000096080777 294255826 /nfs/dbraw/zinc/25/58/26/294255826.db2.gz LQCRMDWTTZCVOI-WPRPVWTQSA-N 0 0 264.285 -1.166 10 0 CAAERN CO[C@H](C)CS(=O)(=O)N1CCO[C@H](C)[C@H]1C(N)=O ZINC000408030834 294288737 /nfs/dbraw/zinc/28/87/37/294288737.db2.gz NXFZGWHBXVOLOY-HLTSFMKQSA-N 0 0 280.346 -1.074 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2COCCN2C)CCO1 ZINC000408035794 284102273 /nfs/dbraw/zinc/10/22/73/284102273.db2.gz NOMQQULLPFFSDF-UWVGGRQHSA-N 0 0 272.301 -1.283 10 0 CAAERN COC(=O)[C@@H]1CNC(=O)CN1C(=O)[C@H]1CCC(=O)N1C ZINC000408268802 284127041 /nfs/dbraw/zinc/12/70/41/284127041.db2.gz OWMYFIMNLKBDTG-SFYZADRCSA-N 0 0 283.284 -1.893 10 0 CAAERN COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)CN(C)C ZINC000408429213 291499424 /nfs/dbraw/zinc/49/94/24/291499424.db2.gz JHCNRGHGPLMQHJ-QMMMGPOBSA-N 0 0 278.330 -1.653 10 0 CAAERN COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O ZINC000263906734 291537408 /nfs/dbraw/zinc/53/74/08/291537408.db2.gz UDDDVSSOVIIISU-HHURGBBESA-N 0 0 295.295 -1.052 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)Cn2cnnn2)C[C@H]1C ZINC000408109481 296183239 /nfs/dbraw/zinc/18/32/39/296183239.db2.gz GLYQYYOVZRUNOB-NXEZZACHSA-N 0 0 268.321 -1.413 10 0 CAAERN Nc1nc(=O)n(CCN2C(=O)CS[C@@H]2CO)cc1F ZINC000000022752 372751085 /nfs/dbraw/zinc/75/10/85/372751085.db2.gz KIBYNOSVQCZDBT-MRVPVSSYSA-N 0 0 288.304 -1.142 10 0 CAAERN COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000001584757 372755240 /nfs/dbraw/zinc/75/52/40/372755240.db2.gz RFJYLFZDYHCYNF-UAKXSSHOSA-N 0 0 259.218 -2.324 10 0 in-vitro CAAERN Nc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000013783914 372788988 /nfs/dbraw/zinc/78/89/88/372788988.db2.gz NDWAUKFSFFRGLF-KVQBGUIXSA-N 0 0 267.245 -1.658 10 0 CAAERN COC(=O)c1cn(Cc2nc(N)nc(N(C)C)n2)nn1 ZINC000219444067 372790191 /nfs/dbraw/zinc/79/01/91/372790191.db2.gz HSMMOTTXEHDSOM-UHFFFAOYSA-N 0 0 278.276 -1.054 10 0 CAAERN [NH3+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000013546104 372790690 /nfs/dbraw/zinc/79/06/90/372790690.db2.gz RDVZONQWDDILKB-RCDZKTFBSA-N 0 0 294.260 -4.296 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl ZINC000016953158 372794104 /nfs/dbraw/zinc/79/41/04/372794104.db2.gz LOFVQBRIYOQFDZ-MNCSTQPFSA-N 0 0 277.664 -1.910 10 0 in-vitro CAAERN C[C@H](O)[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 ZINC000017703936 372794204 /nfs/dbraw/zinc/79/42/04/372794204.db2.gz QSVZLFABRHDXRR-TYMKMJBOSA-N 0 0 267.245 -1.930 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O ZINC000003801483 372766534 /nfs/dbraw/zinc/76/65/34/372766534.db2.gz RWUXFWACUXDNKY-HLTSFMKQSA-N 0 0 281.247 -1.099 10 0 in-vivo CAAERN O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O ZINC000003931735 372768521 /nfs/dbraw/zinc/76/85/21/372768521.db2.gz OEWLGQKSTDZKFN-WWHASAIZSA-N 0 0 264.259 -3.839 10 0 in-vivo CAAERN [NH3+][C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O ZINC000004097156 372770236 /nfs/dbraw/zinc/77/02/36/372770236.db2.gz CERZMXAJYMMUDR-YOQZMRDMSA-N 0 0 267.234 -4.049 10 0 endogenous,in-man CAAERN Cc1c(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cnn1C ZINC000643551256 372771036 /nfs/dbraw/zinc/77/10/36/372771036.db2.gz SQKRSGXNCNYWAQ-WZRBSPASSA-N 0 0 283.328 -1.102 10 0 CAAERN OC[C@@]1(Nc2ccccc2)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005741127 372774144 /nfs/dbraw/zinc/77/41/44/372774144.db2.gz INJDEMOUXYGDGE-WISYIIOYSA-N 0 0 255.270 -1.100 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1NC(C)=O ZINC000005639324 372774495 /nfs/dbraw/zinc/77/44/95/372774495.db2.gz OWBWAAATLIDQLH-VVULQXIFSA-N 0 0 262.262 -2.934 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000005319993 372774694 /nfs/dbraw/zinc/77/46/94/372774694.db2.gz ZYCQJYPTFJTULD-MLKOFDEISA-N 0 0 267.307 -3.615 10 0 CAAERN Nc1nc2ncc([C@@H](O)[C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1 ZINC000005116988 372774954 /nfs/dbraw/zinc/77/49/54/372774954.db2.gz MOZNRKVCZZBIHM-QXRNQMCJSA-N 0 0 283.244 -2.957 10 0 CAAERN OC[C@H]1O[C@@H](Oc2ccccn2)[C@H](O)[C@@H](O)[C@H]1O ZINC000147106243 372777117 /nfs/dbraw/zinc/77/71/17/372777117.db2.gz FPCRLSXURVXMHL-WIAVHCEMSA-N 0 0 257.242 -1.740 10 0 CAAERN Nc1nsc(N2CCN(C(=O)[C@H]3CNC(=O)C3)CC2)n1 ZINC000268320965 372779175 /nfs/dbraw/zinc/77/91/75/372779175.db2.gz ZUTVKOUKBPHNIK-SSDOTTSWSA-N 0 0 296.356 -1.095 10 0 CAAERN CC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017025001 372821145 /nfs/dbraw/zinc/82/11/45/372821145.db2.gz NXVNRWIFHDPANC-DJLDLDEBSA-N 0 0 270.241 -1.620 10 0 CAAERN Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)[nH]c1=O ZINC000038393337 372821456 /nfs/dbraw/zinc/82/14/56/372821456.db2.gz TYYUAZVXLRMUMN-SZVQBCOZSA-N 0 0 270.241 -2.135 10 0 CAAERN C[C@H]1[C@](C)(N)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O ZINC000019327253 372797943 /nfs/dbraw/zinc/79/79/43/372797943.db2.gz QLUCCJIGPHMXHF-DWFIKQFRSA-N 0 0 254.246 -1.282 10 0 CAAERN C[C@@H]1[C@@]2(O)c3no[n+]([O-])c3CCC2=[N+]([O-])[C@]1(C)N ZINC000019327247 372798036 /nfs/dbraw/zinc/79/80/36/372798036.db2.gz QLUCCJIGPHMXHF-AGEOJFDCSA-N 0 0 254.246 -1.282 10 0 CAAERN O=c1ccn([C@@H]2O[C@@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000021304194 372800150 /nfs/dbraw/zinc/80/01/50/372800150.db2.gz CTODIORMSGGKCS-VEFXURFASA-N 0 0 290.247 -2.124 10 0 CAAERN C[C@H]1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O ZINC000117655335 372800371 /nfs/dbraw/zinc/80/03/71/372800371.db2.gz BTFXIEGOSDSOGN-OEQWSMLSSA-N 0 0 260.246 -2.387 10 0 CAAERN CCc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013652043 372802489 /nfs/dbraw/zinc/80/24/89/372802489.db2.gz ZNTJOUGMOXZXBK-PEBGCTIMSA-N 0 0 272.257 -2.290 10 0 CAAERN CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000145089034 372804835 /nfs/dbraw/zinc/80/48/35/372804835.db2.gz KMZVCGGSHFHNFZ-KAMPLNKDSA-N 0 0 278.257 -1.426 10 0 CAAERN CNc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000138942423 372811942 /nfs/dbraw/zinc/81/19/42/372811942.db2.gz LAHPMWFZIQCWCX-XVFCMESISA-N 0 0 258.234 -2.709 10 0 CAAERN Nc1nc2ncc([C@H](O)[C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 ZINC000014420547 372812866 /nfs/dbraw/zinc/81/28/66/372812866.db2.gz MOZNRKVCZZBIHM-JSKYLQRQSA-N 0 0 283.244 -2.957 10 0 CAAERN CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000034405769 372814088 /nfs/dbraw/zinc/81/40/88/372814088.db2.gz QYBFXYKSDYOKTK-BZNPZCIMSA-N 0 0 263.290 -1.319 10 0 in-vitro CAAERN C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O ZINC000035028965 372815267 /nfs/dbraw/zinc/81/52/67/372815267.db2.gz NBKORJKMMVZAOZ-AMCGLFBUSA-N 0 0 258.230 -2.462 10 0 CAAERN C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1nc(N)[nH]c2=O ZINC000044171513 372830201 /nfs/dbraw/zinc/83/02/01/372830201.db2.gz MDVRYDOLQHKVSZ-JHNVEQIOSA-N 0 0 296.283 -1.692 10 0 CAAERN CCCCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000616624954 372833853 /nfs/dbraw/zinc/83/38/53/372833853.db2.gz FNSCSLWWUFMYHX-GSLIMFEQSA-N 0 0 263.290 -1.907 10 0 CAAERN CS(=O)(=O)N1CCOCC[C@H]1S(N)(=O)=O ZINC000616660487 372834267 /nfs/dbraw/zinc/83/42/67/372834267.db2.gz SHDBDMBOUUHEIT-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN Nc1cccc([C@H]2CNCCN2S(N)(=O)=O)n1 ZINC000616636157 372834650 /nfs/dbraw/zinc/83/46/50/372834650.db2.gz PNXZNYDFCSDEEK-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN C[C@@H](C(=O)N1CCO[C@H](C)[C@H]1C(N)=O)n1cncn1 ZINC000408062284 372844661 /nfs/dbraw/zinc/84/46/61/372844661.db2.gz GZRVDRPIUUVCRU-YIZRAAEISA-N 0 0 267.289 -1.060 10 0 CAAERN O=c1[nH]cc([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000199532370 372852453 /nfs/dbraw/zinc/85/24/53/372852453.db2.gz XMSPIYOXXZUHSE-GBNDHIKLSA-N 0 0 260.271 -2.066 10 0 CAAERN CC(C)[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000065742709 372862720 /nfs/dbraw/zinc/86/27/20/372862720.db2.gz LXTJQOKOTMRERV-LALMQGGXSA-N 0 0 279.289 -2.513 10 0 CAAERN CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H]1O ZINC000022049200 372863316 /nfs/dbraw/zinc/86/33/16/372863316.db2.gz XXOSQKWOPXPGQY-GDWDKGMLSA-N 0 0 277.317 -1.255 10 0 CAAERN Nc1ccn([C@@H]2O[C@H]([C@H]3C=CO3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000059577078 372877741 /nfs/dbraw/zinc/87/77/41/372877741.db2.gz FGMRWWAXXLDTKL-TVVSKHENSA-N 0 0 267.241 -1.643 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCCCNC2=O)C[C@@H](C(N)=O)O1 ZINC000408156999 372877876 /nfs/dbraw/zinc/87/78/76/372877876.db2.gz FXMVWMZSJCBCOO-UTLUCORTSA-N 0 0 298.343 -1.061 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)Cn2cnnn2)C[C@@H]1C ZINC000408109482 372879107 /nfs/dbraw/zinc/87/91/07/372879107.db2.gz GLYQYYOVZRUNOB-UWVGGRQHSA-N 0 0 268.321 -1.413 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@@H]([C@H](O)[C@H]2O)[C@H]1O ZINC000043771691 372879245 /nfs/dbraw/zinc/87/92/45/372879245.db2.gz OUMZRLANNPGSAF-LBHGMCKVSA-N 0 0 265.229 -1.925 10 0 CAAERN O=C(CN1CCCCC1=O)N1CCN2CCNC(=O)[C@@H]2C1 ZINC000065385835 372859558 /nfs/dbraw/zinc/85/95/58/372859558.db2.gz LTPICVMIFKFDDZ-NSHDSACASA-N 0 0 294.355 -1.359 10 0 CAAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000393427401 372860844 /nfs/dbraw/zinc/86/08/44/372860844.db2.gz NVZZSPMOEVXOJF-QYNIQEEDSA-N 0 0 268.273 -1.632 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 ZINC000022055455 372862530 /nfs/dbraw/zinc/86/25/30/372862530.db2.gz RBYIXGAYDLAKCC-WYPCVCTJSA-N 0 0 282.256 -2.013 10 0 CAAERN CS(=O)(=O)N1CC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000400217814 372901403 /nfs/dbraw/zinc/90/14/03/372901403.db2.gz HJOIPRCSMAZWAX-SFYZADRCSA-N 0 0 275.330 -1.727 10 0 CAAERN [NH3+][C@@H](CSc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-] ZINC000027735793 372889868 /nfs/dbraw/zinc/88/98/68/372889868.db2.gz FCRXZCXRHDQWHP-WDSKDSINSA-N 0 0 274.302 -1.132 10 0 CAAERN CC1(C)O[C@H]2[C@@H](O)[C@@H](O)CO[C@]2(COS(N)(=O)=O)O1 ZINC000044019820 372892811 /nfs/dbraw/zinc/89/28/11/372892811.db2.gz CKFVNUZYZFRVCR-BMLSCUAFSA-N 0 0 299.301 -2.194 10 0 CAAERN C[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000044019501 372892853 /nfs/dbraw/zinc/89/28/53/372892853.db2.gz GYDDKOLSWBGKSZ-YQHTUYAKSA-N 0 0 262.649 -1.171 10 0 CAAERN OCc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]1 ZINC000096273227 372893132 /nfs/dbraw/zinc/89/31/32/372893132.db2.gz AENHMILDBFTXCH-RHROMQPHSA-N 0 0 261.234 -3.188 10 0 CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 ZINC000100074263 372897909 /nfs/dbraw/zinc/89/79/09/372897909.db2.gz WYAUCALSJXKRMX-DDDHWIGZSA-N 0 0 282.256 -2.367 10 0 CAAERN OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1SCCS1 ZINC000242548504 372899887 /nfs/dbraw/zinc/89/98/87/372899887.db2.gz LOVIILREBFKRIA-YTLHQDLWSA-N 0 0 256.345 -1.772 10 0 CAAERN Nc1nc(N)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000071772368 372899910 /nfs/dbraw/zinc/89/99/10/372899910.db2.gz CJYUZOOHGFNFRM-UHFFFAOYSA-N 0 0 267.292 -2.459 10 0 CAAERN CS(=O)(=O)N1CC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000400217816 372900916 /nfs/dbraw/zinc/90/09/16/372900916.db2.gz HJOIPRCSMAZWAX-YUMQZZPRSA-N 0 0 275.330 -1.727 10 0 CAAERN C[C@H](NC(=O)c1nnc[nH]1)C(=O)N1CCOCC1 ZINC000135367453 372884437 /nfs/dbraw/zinc/88/44/37/372884437.db2.gz TUFWPYAMNFOVCC-ZETCQYMHSA-N 0 0 253.262 -1.218 10 0 CAAERN CCOC(=O)[C@H](N)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000224112593 372886960 /nfs/dbraw/zinc/88/69/60/372886960.db2.gz IKNYUCNJIUVELE-GHMZBOCLSA-N 0 0 285.344 -1.190 10 0 CAAERN Cc1cnn(CCNC(=O)CN2CC(=O)NC2=O)c1 ZINC000117987460 372923806 /nfs/dbraw/zinc/92/38/06/372923806.db2.gz GUZOHLWFAIUKKV-UHFFFAOYSA-N 0 0 265.273 -1.140 10 0 CAAERN CCN1C[C@@H](C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)CC1=O ZINC000084795907 372902957 /nfs/dbraw/zinc/90/29/57/372902957.db2.gz SFDIEMWIHGJKIQ-SDBXPKJASA-N 0 0 294.311 -1.335 10 0 CAAERN CCN1C[C@@H](C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)CC1=O ZINC000084795904 372903066 /nfs/dbraw/zinc/90/30/66/372903066.db2.gz SFDIEMWIHGJKIQ-ISVAXAHUSA-N 0 0 294.311 -1.335 10 0 CAAERN Nc1ncnc2c1ncn2C[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000029232382 372905049 /nfs/dbraw/zinc/90/50/49/372905049.db2.gz CZFKVDJTVMYHLS-GJMOJQLCSA-N 0 0 265.273 -1.081 10 0 CAAERN O=S1(=O)CC[C@H](N[C@@H]2CS(=O)(=O)C[C@H]2O)C1 ZINC000247850463 372907030 /nfs/dbraw/zinc/90/70/30/372907030.db2.gz GRTBOTLWGXONSB-XLPZGREQSA-N 0 0 269.344 -2.079 10 0 CAAERN O=c1[nH]cc(Br)c(=O)n1C[C@@H](O)CO ZINC000220694115 372908989 /nfs/dbraw/zinc/90/89/89/372908989.db2.gz CIZXDGUSHVUKSS-SCSAIBSYSA-N 0 0 265.063 -1.348 10 0 CAAERN O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000044168750 372909798 /nfs/dbraw/zinc/90/97/98/372909798.db2.gz OLZAGZCCJJBKNZ-KSSYENDESA-N 0 0 284.264 -1.322 10 0 CAAERN [NH3+]CCOCCOCCOCCS(=O)(=O)[O-] ZINC000396177158 372913058 /nfs/dbraw/zinc/91/30/58/372913058.db2.gz KIPOASHUHFFELG-UHFFFAOYSA-N 0 0 257.308 -1.117 10 0 CAAERN O=c1ccn([C@H]2C[C@H](O)[C@@H](C([O-])(F)F)O2)c(=O)[nH]1 ZINC000113806830 372915002 /nfs/dbraw/zinc/91/50/02/372915002.db2.gz DGVFFRFCTNNUCI-JHYUDYDFSA-N 0 0 264.184 -1.230 10 0 CAAERN O=C(CNC(=O)[C@H]1C[NH2+]CCOC1)N1CCOCC1 ZINC000643778443 372916009 /nfs/dbraw/zinc/91/60/09/372916009.db2.gz BDLXIMOQFIHXTL-JTQLQIEISA-N 0 0 271.317 -1.803 10 0 CAAERN COC[C@]1(C(=O)NCC(=O)N2CCOCC2)CCC[NH2+]1 ZINC000643778693 372916254 /nfs/dbraw/zinc/91/62/54/372916254.db2.gz WHJQXIOGKYUDAR-ZDUSSCGKSA-N 0 0 285.344 -1.270 10 0 CAAERN CC(C)(C)[C@@H](NC(=O)Cn1cn[nH]c1=O)C(N)=O ZINC000153034990 372920033 /nfs/dbraw/zinc/92/00/33/372920033.db2.gz SPCAPXBQBXNESN-ZETCQYMHSA-N 0 0 255.278 -1.412 10 0 CAAERN O=S1(=O)C[C@H](O)[C@H]([NH2+]CCNC(=S)[S-])C1 ZINC000033671874 372928171 /nfs/dbraw/zinc/92/81/71/372928171.db2.gz JKAVFSINVNGGAY-RITPCOANSA-N 0 0 270.401 -1.462 10 0 CAAERN C[C@@H](C(=O)N(C)C)N1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000247992242 372930873 /nfs/dbraw/zinc/93/08/73/372930873.db2.gz JOAYFANCHUQTNG-IUCAKERBSA-N 0 0 268.317 -1.894 10 0 CAAERN O=C(N[C@H]1CC(=O)N(C2CC2)C1)[C@@H]1COCCN1 ZINC000158984198 372945919 /nfs/dbraw/zinc/94/59/19/372945919.db2.gz OJOIBZIHSQHHLL-WPRPVWTQSA-N 0 0 253.302 -1.146 10 0 CAAERN O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1COCCN1 ZINC000158984081 372946575 /nfs/dbraw/zinc/94/65/75/372946575.db2.gz OJOIBZIHSQHHLL-SCZZXKLOSA-N 0 0 253.302 -1.146 10 0 CAAERN OCCCN1CN(CCCO)CN(CCCO)C1 ZINC000034751465 372959744 /nfs/dbraw/zinc/95/97/44/372959744.db2.gz XZJZBDABXGBJIO-UHFFFAOYSA-N 0 0 261.366 -1.074 10 0 CAAERN CC(=O)N[C@H](C(=O)N1CCC[C@](O)(C(N)=O)C1)C(C)C ZINC000312521780 372959895 /nfs/dbraw/zinc/95/98/95/372959895.db2.gz UGNIYQZWROJDFT-GXFFZTMASA-N 0 0 285.344 -1.014 10 0 CAAERN COC(=N)CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000140109651 372960015 /nfs/dbraw/zinc/96/00/15/372960015.db2.gz QMZQMASPATYOGL-MRCFXUCSSA-N 0 0 267.303 -1.857 10 0 CAAERN C[C@@H]1O[C@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257495860 372962083 /nfs/dbraw/zinc/96/20/83/372962083.db2.gz NQHXKPPRDVOFFJ-VATAAIJLSA-N 0 0 257.242 -1.001 10 0 CAAERN C[C@H](Cc1ccccc1)NNC(=O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000095876717 372972388 /nfs/dbraw/zinc/97/23/88/372972388.db2.gz HLIKBRVWIWKURL-OJAKKHQRSA-N 0 0 298.339 -1.687 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000253496058 372954247 /nfs/dbraw/zinc/95/42/47/372954247.db2.gz ZYCQJYPTFJTULD-XUUWZHRGSA-N 0 0 267.307 -3.615 10 0 CAAERN Nn1c(=O)c([C@H](O)[C@@H](O)[C@H](O)CO)n[nH]c1=S ZINC000585660801 372955028 /nfs/dbraw/zinc/95/50/28/372955028.db2.gz BYVIHUNGTIPUGO-ZBCLXGQLSA-N 0 0 264.263 -3.612 10 0 CAAERN C[C@H]1CCN(CC(=O)N2CCNC(=O)C2)C[C@@H]1O ZINC000093345206 372955365 /nfs/dbraw/zinc/95/53/65/372955365.db2.gz ZPBGYGHIXPKBTG-UWVGGRQHSA-N 0 0 255.318 -1.353 10 0 CAAERN Nc1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nc2nc[nH]c21 ZINC000113368745 372957305 /nfs/dbraw/zinc/95/73/05/372957305.db2.gz WIBJXLDWHFLFBG-XYXSHXKPSA-N 0 0 267.245 -1.911 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000020220258 372957503 /nfs/dbraw/zinc/95/75/03/372957503.db2.gz ZYCQJYPTFJTULD-BNWJMWRWSA-N 0 0 267.307 -3.615 10 0 CAAERN CN1C(N)=CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O ZINC000112985451 372957571 /nfs/dbraw/zinc/95/75/71/372957571.db2.gz ACISSOQAVPQLEV-ZOQUXTDFSA-N 0 0 259.262 -2.407 10 0 CAAERN Nc1nc([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nc2nc[nH]c21 ZINC000113368746 372957666 /nfs/dbraw/zinc/95/76/66/372957666.db2.gz WIBJXLDWHFLFBG-UMWONPOSSA-N 0 0 267.245 -1.911 10 0 CAAERN CC[C@@H]1CN(S(N)(=O)=O)CCN1C[C@@H](C)O ZINC000173270700 373005664 /nfs/dbraw/zinc/00/56/64/373005664.db2.gz FJMUCYNZIPTGBI-RKDXNWHRSA-N 0 0 251.352 -1.033 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N ZINC000034219923 372985657 /nfs/dbraw/zinc/98/56/57/372985657.db2.gz UEHXEKJKNOHULW-FDDDBJFASA-N 0 0 271.273 -2.001 10 0 CAAERN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](COC(C)=O)O[C@@H]1O ZINC000034239466 372986285 /nfs/dbraw/zinc/98/62/85/372986285.db2.gz BUOUIFKLABWPRZ-OEZYJKACSA-N 0 0 263.246 -2.507 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@@]2(C)CCCNC2=O)CC1 ZINC000365264712 372987500 /nfs/dbraw/zinc/98/75/00/372987500.db2.gz HIRDJKFBZJXVED-HZMBPMFUSA-N 0 0 297.355 -1.046 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(CO)c(=O)[nH]c1=O ZINC000095740595 373034067 /nfs/dbraw/zinc/03/40/67/373034067.db2.gz ZJQLVUOUHLNLDA-FDDDBJFASA-N 0 0 288.256 -2.706 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@H]2C[C@H](F)C[NH2+]2)CC1 ZINC000188989072 373035430 /nfs/dbraw/zinc/03/54/30/373035430.db2.gz IUCZJCJEFJWCEI-KXUCPTDWSA-N 0 0 273.308 -1.262 10 0 CAAERN C[C@H]1CCCN1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000364217391 373036792 /nfs/dbraw/zinc/03/67/92/373036792.db2.gz NLHNMEUWXFBVTJ-IUCAKERBSA-N 0 0 277.346 -1.098 10 0 CAAERN CC(=O)NC1CN(C(=O)C2=NN(C)C(=O)CC2)C1 ZINC000190500504 373037008 /nfs/dbraw/zinc/03/70/08/373037008.db2.gz ZGSRLHIRXVBBMO-UHFFFAOYSA-N 0 0 252.274 -1.059 10 0 CAAERN CC(=O)N[C@@H]1CCN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)N1 ZINC000504462498 373037276 /nfs/dbraw/zinc/03/72/76/373037276.db2.gz VAKQEMLXABHYDT-KATARQTJSA-N 0 0 273.289 -1.668 10 0 CAAERN CC(=O)NC1CN(C(=O)N[C@@H](C)C(=O)N(C)C)C1 ZINC000189830685 373037647 /nfs/dbraw/zinc/03/76/47/373037647.db2.gz QSNKSTKLVUZTIG-ZETCQYMHSA-N 0 0 256.306 -1.007 10 0 CAAERN O=C(NC[C@H]1CN2CCN1CC2)[C@H]1CNC(=O)C1 ZINC000178610042 373017328 /nfs/dbraw/zinc/01/73/28/373017328.db2.gz ASSOBRVDNBWGTL-ZJUUUORDSA-N 0 0 252.318 -1.762 10 0 CAAERN C[C@@H]1C[C@@H](O)CN(C(=O)CNS(=O)(=O)N(C)C)C1 ZINC000401461210 373017641 /nfs/dbraw/zinc/01/76/41/373017641.db2.gz GYAHNZJKNDLANS-RKDXNWHRSA-N 0 0 279.362 -1.388 10 0 CAAERN COCC(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110360524 373018745 /nfs/dbraw/zinc/01/87/45/373018745.db2.gz BUHQHADOQIYXDJ-SECBINFHSA-N 0 0 269.301 -1.560 10 0 CAAERN CCO[C@]1(C(=O)N[C@@H](CO)C(=O)OC)CCOC1 ZINC000401624627 373043102 /nfs/dbraw/zinc/04/31/02/373043102.db2.gz ZEESUIZPWTWIKL-GZMMTYOYSA-N 0 0 261.274 -1.168 10 0 CAAERN COC(=O)[C@@H]1CCCCN1C(=O)CN1CCNCC1=O ZINC000592558151 373078705 /nfs/dbraw/zinc/07/87/05/373078705.db2.gz GWZXTJUQLFRPTP-JTQLQIEISA-N 0 0 283.328 -1.028 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@@H]2COCCN2)CCO1 ZINC000593912720 373095931 /nfs/dbraw/zinc/09/59/31/373095931.db2.gz SDPNLHMHGWEWDL-DTWKUNHWSA-N 0 0 258.274 -1.625 10 0 CAAERN CCOC(=O)CCS(=O)(=O)N[C@@H]1CCNC1=O ZINC000594788933 373105508 /nfs/dbraw/zinc/10/55/08/373105508.db2.gz CCTUIODPTRVBHX-SSDOTTSWSA-N 0 0 264.303 -1.253 10 0 CAAERN O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CCO ZINC000029408281 373134249 /nfs/dbraw/zinc/13/42/49/373134249.db2.gz SORQWSCHVYGEPE-IWSPIJDZSA-N 0 0 272.257 -2.288 10 0 in-vitro CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21 ZINC000043771677 373226236 /nfs/dbraw/zinc/22/62/36/373226236.db2.gz UQKXGJSZRSHLBF-FDDDBJFASA-N 0 0 281.272 -1.326 10 0 CAAERN CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NC[C@H](O)CO ZINC000215753121 373212640 /nfs/dbraw/zinc/21/26/40/373212640.db2.gz PIDMJNXMRGNANN-WCBMZHEXSA-N 0 0 292.332 -2.659 10 0 CAAERN NC(=O)CN1CCC(C(=O)N[C@@H]2CCOC[C@H]2O)CC1 ZINC000218860647 373222293 /nfs/dbraw/zinc/22/22/93/373222293.db2.gz OXQUTZMQJWNFAK-GHMZBOCLSA-N 0 0 285.344 -1.550 10 0 CAAERN C[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000218850226 373222433 /nfs/dbraw/zinc/22/24/33/373222433.db2.gz NPGYUZXKXIPYOR-YUMQZZPRSA-N 0 0 260.315 -1.232 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@@H]1CCOC[C@H]1O ZINC000599493987 373179161 /nfs/dbraw/zinc/17/91/61/373179161.db2.gz WHEDERCZRVAMPJ-RKDXNWHRSA-N 0 0 296.345 -1.535 10 0 CAAERN [NH3+][C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000028631783 373224659 /nfs/dbraw/zinc/22/46/59/373224659.db2.gz XQJCEKXQUJQNNK-SRQIZXRXSA-N 0 0 279.249 -4.655 10 0 CAAERN [NH3+][C@@H]1[C@@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O ZINC000616583159 373188973 /nfs/dbraw/zinc/18/89/73/373188973.db2.gz MTDHILKWIRSIHB-RDQKPOQOSA-N 0 0 259.236 -3.428 10 0 CAAERN O=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000616583223 373189438 /nfs/dbraw/zinc/18/94/38/373189438.db2.gz OLZAGZCCJJBKNZ-OBPIAQAESA-N 0 0 284.264 -1.322 10 0 CAAERN COC(=O)[C@@H]1CC(=O)N=C2O[C@@H]3[C@@H](O[C@H](CO)[C@@H]3O)N21 ZINC000616589624 373201069 /nfs/dbraw/zinc/20/10/69/373201069.db2.gz OJAWSBWDQGSRKC-RATXRWOQSA-N 0 0 286.240 -2.407 10 0 CAAERN Nn1c(=O)c([C@H](O)[C@@H](O)[C@@H](O)CO)n[nH]c1=S ZINC000221944059 373208457 /nfs/dbraw/zinc/20/84/57/373208457.db2.gz BYVIHUNGTIPUGO-SMYKQSBYSA-N 0 0 264.263 -3.238 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)NC[C@H]1CN(C)CCO1 ZINC000365264319 373227312 /nfs/dbraw/zinc/22/73/12/373227312.db2.gz JJYBDKYBKOUMGT-UWVGGRQHSA-N 0 0 293.389 -1.287 10 0 CAAERN C[C@H](O)C(=O)N1CCN(C(=O)[C@]2(C)CCCNC2=O)CC1 ZINC000365264713 373228164 /nfs/dbraw/zinc/22/81/64/373228164.db2.gz HIRDJKFBZJXVED-IINYFYTJSA-N 0 0 297.355 -1.046 10 0 CAAERN [CH2][n+]1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc[nH]c(=O)c21 ZINC000642693179 373233187 /nfs/dbraw/zinc/23/31/87/373233187.db2.gz RPGWKCSFDGUQAT-LEIICMHDSA-O 0 0 282.256 -2.095 10 0 CAAERN Nc1nc2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2c(=O)[nH]1 ZINC000034164545 373235883 /nfs/dbraw/zinc/23/58/83/373235883.db2.gz QEMFQUYGFKEFJC-XLPZGREQSA-N 0 0 266.257 -1.053 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000617881132 373237049 /nfs/dbraw/zinc/23/70/49/373237049.db2.gz VCPRCCHNDRPYAY-BIIVOSGPSA-N 0 0 276.314 -1.949 10 0 CAAERN OC[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000000058284 373238013 /nfs/dbraw/zinc/23/80/13/373238013.db2.gz NEZJDVYDSZTRFS-MJDLHHQISA-N 0 0 256.254 -1.135 10 0 in-vitro CAAERN N[C@H]1Nc2c(ncn2COC(CO)CO)C(=O)N1 ZINC000038664633 373239129 /nfs/dbraw/zinc/23/91/29/373239129.db2.gz STVGJIFQZRFUGK-VIFPVBQESA-N 0 0 257.250 -2.392 10 0 CAAERN [NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OCc1ccccc1 ZINC000033619134 373245900 /nfs/dbraw/zinc/24/59/00/373245900.db2.gz ZLTAXQWRKKWROR-BNDIWNMDSA-N 0 0 269.297 -1.031 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000112668950 373269260 /nfs/dbraw/zinc/26/92/60/373269260.db2.gz JXROXUORXUEDNL-SFYZADRCSA-N 0 0 256.258 -1.477 10 0 CAAERN NC(=O)c1ccccc1[C@@H]1CN(S(N)(=O)=O)CCN1 ZINC000616600610 373296466 /nfs/dbraw/zinc/29/64/66/373296466.db2.gz ADDZZQDNJATSIB-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN COc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000005954934 373329372 /nfs/dbraw/zinc/32/93/72/373329372.db2.gz SIXFVXJMCGPTRB-CLPYTZEMSA-N 0 0 286.280 -1.126 10 0 CAAERN CCS(=O)(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000052053242 373303430 /nfs/dbraw/zinc/30/34/30/373303430.db2.gz KLYFXTFSAVMNSJ-VIFPVBQESA-N 0 0 289.357 -1.384 10 0 CAAERN NS(=O)(=O)[C@@H]1CCCCN(S(N)(=O)=O)C1 ZINC000616629370 373311297 /nfs/dbraw/zinc/31/12/97/373311297.db2.gz IXZCJQZSKZMLOL-ZCFIWIBFSA-N 0 0 257.337 -1.667 10 0 CAAERN CC(C)(C)OC(=O)NC[C@H]1CNCCN1S(N)(=O)=O ZINC000616639438 373311456 /nfs/dbraw/zinc/31/14/56/373311456.db2.gz NIOUJGOZQNSPOS-MRVPVSSYSA-N 0 0 294.377 -1.012 10 0 CAAERN Nc1ncccc1[C@@H]1CN(S(N)(=O)=O)CCN1 ZINC000616635882 373311486 /nfs/dbraw/zinc/31/14/86/373311486.db2.gz XCMUKBSTXYUXLJ-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN NC(=O)c1ccc([C@@H]2CN(S(N)(=O)=O)CCN2)cc1 ZINC000616635267 373312153 /nfs/dbraw/zinc/31/21/53/373312153.db2.gz OICJZFDHJROAQJ-JTQLQIEISA-N 0 0 284.341 -1.065 10 0 CAAERN NC(=O)c1cccc([C@H]2CNCCN2S(N)(=O)=O)c1 ZINC000616640086 373312429 /nfs/dbraw/zinc/31/24/29/373312429.db2.gz VZAPGOLSRZUILP-SNVBAGLBSA-N 0 0 284.341 -1.065 10 0 CAAERN CCOC(=O)[C@H]1COCCCN1S(N)(=O)=O ZINC000616649126 373313170 /nfs/dbraw/zinc/31/31/70/373313170.db2.gz ROVBCTLDCHPXAT-SSDOTTSWSA-N 0 0 252.292 -1.156 10 0 CAAERN CS(=O)(=O)N1CCCO[C@@H](S(N)(=O)=O)C1 ZINC000616654419 373313239 /nfs/dbraw/zinc/31/32/39/373313239.db2.gz BAPFYXYGERWGOF-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN CCOC(=O)[C@@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616650899 373313738 /nfs/dbraw/zinc/31/37/38/373313738.db2.gz LVSNBPZKNMZOHS-ZETCQYMHSA-N 0 0 252.292 -1.156 10 0 CAAERN CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000263583828 373313753 /nfs/dbraw/zinc/31/37/53/373313753.db2.gz BQXYYDMHMWETRR-SNCMFLLNSA-N 0 0 289.328 -1.708 10 0 CAAERN CS(=O)(=O)[C@@H]1CCOCCN1S(N)(=O)=O ZINC000616660651 373313864 /nfs/dbraw/zinc/31/38/64/373313864.db2.gz VKDGFYODBKDXRV-ZCFIWIBFSA-N 0 0 258.321 -1.717 10 0 CAAERN CCOC(=O)[C@@H]1COCCCN1S(N)(=O)=O ZINC000616649171 373313975 /nfs/dbraw/zinc/31/39/75/373313975.db2.gz ROVBCTLDCHPXAT-ZETCQYMHSA-N 0 0 252.292 -1.156 10 0 CAAERN CS(=O)(=O)[C@H]1COCCCN1S(N)(=O)=O ZINC000616647873 373314558 /nfs/dbraw/zinc/31/45/58/373314558.db2.gz JKQFNYNXBSMMCC-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN CS(=O)(=O)[C@H]1CCOCCN1S(N)(=O)=O ZINC000616661587 373314752 /nfs/dbraw/zinc/31/47/52/373314752.db2.gz VKDGFYODBKDXRV-LURJTMIESA-N 0 0 258.321 -1.717 10 0 CAAERN NC(=O)[C@@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616684574 373315873 /nfs/dbraw/zinc/31/58/73/373315873.db2.gz MMJODPDSJMOMMC-QMMMGPOBSA-N 0 0 256.287 -1.024 10 0 CAAERN NC(=O)[C@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616684562 373315905 /nfs/dbraw/zinc/31/59/05/373315905.db2.gz MMJODPDSJMOMMC-MRVPVSSYSA-N 0 0 256.287 -1.024 10 0 CAAERN CS(=O)(=O)[C@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663801 373316114 /nfs/dbraw/zinc/31/61/14/373316114.db2.gz OPIJPRQNBRYCKZ-ZCFIWIBFSA-N 0 0 258.321 -2.065 10 0 CAAERN CS(=O)(=O)[C@@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663362 373316531 /nfs/dbraw/zinc/31/65/31/373316531.db2.gz OPIJPRQNBRYCKZ-LURJTMIESA-N 0 0 258.321 -2.065 10 0 CAAERN NS(=O)(=O)[C@@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616666619 373317033 /nfs/dbraw/zinc/31/70/33/373317033.db2.gz NMLXFDXBKRVECN-RXMQYKEDSA-N 0 0 259.309 -2.473 10 0 CAAERN C[C@@H](C(=O)N[C@@H]1CCCNC1=O)N1CCNCC1=O ZINC000637957792 373362972 /nfs/dbraw/zinc/36/29/72/373362972.db2.gz JXMSOFYJWFMUMT-DTWKUNHWSA-N 0 0 268.317 -1.799 10 0 CAAERN C[C@@H](C(=O)NCC1(C)COC1)N1CCNCC1=O ZINC000637994430 373366265 /nfs/dbraw/zinc/36/62/65/373366265.db2.gz YHJYCMXUVOSOAT-VIFPVBQESA-N 0 0 255.318 -1.041 10 0 CAAERN C[C@@H](C(=O)NC[C@@H]1CN(C)CCO1)N1CCNCC1=O ZINC000638274438 373406701 /nfs/dbraw/zinc/40/67/01/373406701.db2.gz GCFVXVKRFPGIOY-WDEREUQCSA-N 0 0 284.360 -1.747 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1CO ZINC000044062840 373413797 /nfs/dbraw/zinc/41/37/97/373413797.db2.gz NFEXJLMYXXIWPI-UTSKPXGSSA-N 0 0 273.245 -3.071 10 0 CAAERN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1CO ZINC000044062837 373415135 /nfs/dbraw/zinc/41/51/35/373415135.db2.gz NFEXJLMYXXIWPI-JVZYCSMKSA-N 0 0 273.245 -3.071 10 0 CAAERN C[C@H](C(=O)N[C@@H]1CCNC1=O)N1CCNCC1=O ZINC000638404035 373420055 /nfs/dbraw/zinc/42/00/55/373420055.db2.gz XOPDGUKPPQWMIJ-HTQZYQBOSA-N 0 0 254.290 -2.189 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2CC(=O)N(C)C2)[C@@H]1C(N)=O ZINC000285238156 373392075 /nfs/dbraw/zinc/39/20/75/373392075.db2.gz GIFXSARPEXDRAG-MRTMQBJTSA-N 0 0 269.301 -1.434 10 0 CAAERN C[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000218850370 373497842 /nfs/dbraw/zinc/49/78/42/373497842.db2.gz NPGYUZXKXIPYOR-JGVFFNPUSA-N 0 0 260.315 -1.232 10 0 CAAERN C[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000218850305 373497885 /nfs/dbraw/zinc/49/78/85/373497885.db2.gz NPGYUZXKXIPYOR-HTQZYQBOSA-N 0 0 260.315 -1.232 10 0 CAAERN C[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000218850161 373497942 /nfs/dbraw/zinc/49/79/42/373497942.db2.gz NPGYUZXKXIPYOR-SFYZADRCSA-N 0 0 260.315 -1.232 10 0 CAAERN CCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1N ZINC000012663461 373503768 /nfs/dbraw/zinc/50/37/68/373503768.db2.gz CIOFMTDTBDVWFN-RKBOWSCOSA-N 0 0 287.272 -1.747 10 0 CAAERN CCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1N ZINC000012663463 373504308 /nfs/dbraw/zinc/50/43/08/373504308.db2.gz CIOFMTDTBDVWFN-AMCGLFBUSA-N 0 0 287.272 -1.747 10 0 CAAERN OC[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000015206489 373590059 /nfs/dbraw/zinc/59/00/59/373590059.db2.gz NEZJDVYDSZTRFS-HGCLJGPKSA-N 0 0 256.254 -1.135 10 0 CAAERN O=C(C(=O)N1CCNC(=O)C1)N1C[C@H]2CCC[C@H]21 ZINC000335404226 373549962 /nfs/dbraw/zinc/54/99/62/373549962.db2.gz NYGHCURGQSCIEH-RKDXNWHRSA-N 0 0 251.286 -1.044 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CN(C)CCO2)C1 ZINC000345485820 373552849 /nfs/dbraw/zinc/55/28/49/373552849.db2.gz QBGXCGIELFQJFR-AXFHLTTASA-N 0 0 258.318 -1.075 10 0 CAAERN CC(C)[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000575232148 373561984 /nfs/dbraw/zinc/56/19/84/373561984.db2.gz LXTJQOKOTMRERV-YBEMZLNNSA-N 0 0 279.289 -2.513 10 0 CAAERN C[C@H]1CC[C@H](O)CN1C(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000399296571 373568653 /nfs/dbraw/zinc/56/86/53/373568653.db2.gz NYEMHNBEPNFKKU-FXQIFTODSA-N 0 0 255.274 -1.044 10 0 CAAERN C[C@H]1CC[C@@H](O)CN1C(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000399296573 373568906 /nfs/dbraw/zinc/56/89/06/373568906.db2.gz NYEMHNBEPNFKKU-RNJXMRFFSA-N 0 0 255.274 -1.044 10 0 CAAERN COc1c(N)ncnc1N1CCC[C@](O)(C(N)=O)C1 ZINC000389228889 373571159 /nfs/dbraw/zinc/57/11/59/373571159.db2.gz YVFASQBVTXZEBL-LLVKDONJSA-N 0 0 267.289 -1.116 10 0 CAAERN COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N ZINC000001578397 373623704 /nfs/dbraw/zinc/62/37/04/373623704.db2.gz IZFJAICCKKWWNM-JXOAFFINSA-N 0 0 273.245 -2.554 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)NC[C@@H](O)C(C)(C)C ZINC000324569693 373626461 /nfs/dbraw/zinc/62/64/61/373626461.db2.gz WEORAFIOHHDIML-MRVPVSSYSA-N 0 0 281.378 -1.094 10 0 CAAERN O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000001674244 373631234 /nfs/dbraw/zinc/63/12/34/373631234.db2.gz VSGKVJPCJOJUBP-OQEOFVATSA-N 0 0 283.280 -1.784 10 0 CAAERN Nc1ncc2[nH]c([C@@H]3C[C@H](O)[C@@H](CO)O3)nc2n1 ZINC000584625038 373657919 /nfs/dbraw/zinc/65/79/19/373657919.db2.gz ZJULHVONJUKVPY-LYFYHCNISA-N 0 0 251.246 -1.100 10 0 CAAERN COC(=O)CNc1nc(Cl)nc(NCC(=O)OC)n1 ZINC000584624601 373657933 /nfs/dbraw/zinc/65/79/33/373657933.db2.gz HIBKCLXZWGYOEN-UHFFFAOYSA-N 0 0 289.679 -1.461 10 0 CAAERN O=C(NC[C@H]1CN2CCN1CC2)C1CC(=O)NC(=O)C1 ZINC000178730487 373636250 /nfs/dbraw/zinc/63/62/50/373636250.db2.gz FKJZSIGTOUAOAR-JTQLQIEISA-N 0 0 280.328 -1.845 10 0 CAAERN CCS(=O)(=O)NCC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000179454891 373636713 /nfs/dbraw/zinc/63/67/13/373636713.db2.gz YIQVBVAWAPCKHV-SNVBAGLBSA-N 0 0 290.389 -1.958 10 0 CAAERN C[C@H]1C(=O)NCCCN1CC(=O)N1CCN(C)CC1 ZINC000189268102 373637706 /nfs/dbraw/zinc/63/77/06/373637706.db2.gz QCJNSSYKWCRQJC-NSHDSACASA-N 0 0 268.361 -1.029 10 0 CAAERN OCCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000473154685 373639360 /nfs/dbraw/zinc/63/93/60/373639360.db2.gz KIAMDXBTZWMIAM-DJLDLDEBSA-N 0 0 295.299 -1.129 10 0 CAAERN COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000368730399 373644989 /nfs/dbraw/zinc/64/49/89/373644989.db2.gz WNSZBVAXJDMMHC-XKSSXDPKSA-N 0 0 270.285 -1.353 10 0 CAAERN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)NC[C@@H](C)O ZINC000584656785 373658524 /nfs/dbraw/zinc/65/85/24/373658524.db2.gz UGQNXSAILOYFKW-WEDXCCLWSA-N 0 0 289.332 -1.574 10 0 CAAERN CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000584606702 373658753 /nfs/dbraw/zinc/65/87/53/373658753.db2.gz MROPAPAWXXBVIF-XXFSISAASA-N 0 0 278.257 -1.426 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1F ZINC000033814898 373600464 /nfs/dbraw/zinc/60/04/64/373600464.db2.gz QURNODSOJKSTBM-BYPJNBLXSA-N 0 0 264.184 -1.736 10 0 CAAERN C[C@H]1[C@H](O)CCCN1C(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000384727741 373605917 /nfs/dbraw/zinc/60/59/17/373605917.db2.gz AMUMORZHZFIFNV-BIIVOSGPSA-N 0 0 255.274 -1.044 10 0 CAAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000384727742 373606297 /nfs/dbraw/zinc/60/62/97/373606297.db2.gz AMUMORZHZFIFNV-CSMHCCOUSA-N 0 0 255.274 -1.044 10 0 CAAERN C[C@@H]1[C@@H](O)CCCN1C(=O)CNS(=O)(=O)N(C)C ZINC000384850163 373610895 /nfs/dbraw/zinc/61/08/95/373610895.db2.gz KTSDCMFNCFVGQS-BDAKNGLRSA-N 0 0 279.362 -1.246 10 0 CAAERN C[C@H]1[C@H](O)CCCN1C(=O)CNS(=O)(=O)N(C)C ZINC000384850168 373612385 /nfs/dbraw/zinc/61/23/85/373612385.db2.gz KTSDCMFNCFVGQS-DTWKUNHWSA-N 0 0 279.362 -1.246 10 0 CAAERN CC(=O)N[C@@H]1[C@@H](O)[C@](O)(F)[C@@H]([C@@H](O)F)O[C@@H]1O ZINC000575448366 373613500 /nfs/dbraw/zinc/61/35/00/373613500.db2.gz DAOIBCYSHNVMAP-IIKNFUEMSA-N 0 0 257.189 -2.485 10 0 CAAERN OC[C@H]1O[C@@H](O)[C@H](O)[C@@](O)(c2ccccc2)[C@@H]1O ZINC000584631433 373659050 /nfs/dbraw/zinc/65/90/50/373659050.db2.gz QWIOYSXKHJEANN-RMPHRYRLSA-N 0 0 256.254 -1.695 10 0 CAAERN O[C@@H]1CO[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O ZINC000584640843 373660142 /nfs/dbraw/zinc/66/01/42/373660142.db2.gz ZRIWEAHBJGUYQH-FDDDBJFASA-N 0 0 252.230 -1.562 10 0 CAAERN CCOC(=O)CC[C@]1(C(=O)OCC)NC(=O)CNC1=O ZINC000584659000 373660169 /nfs/dbraw/zinc/66/01/69/373660169.db2.gz RIXZGFOMONXICU-LBPRGKRZSA-N 0 0 286.284 -1.122 10 0 CAAERN CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000584637548 373660252 /nfs/dbraw/zinc/66/02/52/373660252.db2.gz CFQUKSCLXGABHP-SRQGCSHVSA-N 0 0 286.240 -2.482 10 0 CAAERN CNC(=O)c1nc2[nH]c(=O)n(C)c(=O)c2[n-]c1=O ZINC000584659291 373660430 /nfs/dbraw/zinc/66/04/30/373660430.db2.gz KZRHPBOBDORSTB-UHFFFAOYSA-N 0 0 251.202 -1.506 10 0 CAAERN CN(C)c1nc(=O)n2c(nc(=O)nc2N(C)C)o1 ZINC000584659681 373660714 /nfs/dbraw/zinc/66/07/14/373660714.db2.gz RKHODAAJBFQQHJ-UHFFFAOYSA-N 0 0 252.234 -1.430 10 0 CAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@H](CN1)[C@@H](O)[C@H]2O ZINC000584640487 373660760 /nfs/dbraw/zinc/66/07/60/373660760.db2.gz QKRCDXCPUUKGTR-UUOKFMHZSA-N 0 0 264.245 -1.893 10 0 CAAERN NC(=O)c1ncn(C[C@H](O)[C@H](O)[C@H](O)CO)c1N ZINC000584637556 373661404 /nfs/dbraw/zinc/66/14/04/373661404.db2.gz FAFAJHHENQCEKE-BFHQHQDPSA-N 0 0 260.250 -3.361 10 0 CAAERN COC(=O)c1nc2c(O)nc(O)nc2n(CCO)c1=O ZINC000584659630 373661412 /nfs/dbraw/zinc/66/14/12/373661412.db2.gz MPGHMXJJFVOUJT-UHFFFAOYSA-N 0 0 282.212 -1.623 10 0 CAAERN O=C(OCc1ccccc1)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000044699164 373663024 /nfs/dbraw/zinc/66/30/24/373663024.db2.gz MYEUFSLWFIOAGY-RMPHRYRLSA-N 0 0 284.264 -1.470 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)C[C@@H](CO)O1 ZINC000299959888 373669346 /nfs/dbraw/zinc/66/93/46/373669346.db2.gz IUUADTLVRQDSGV-WOPDTQHZSA-N 0 0 299.371 -1.208 10 0 CAAERN Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000026743853 373670980 /nfs/dbraw/zinc/67/09/80/373670980.db2.gz RTGYRFMTJZYXPD-LEIICMHDSA-N 0 0 281.272 -1.672 10 0 CAAERN CO[C@@H](C)CS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000369106191 373687589 /nfs/dbraw/zinc/68/75/89/373687589.db2.gz FRZWIMHWGAZMPA-YUMQZZPRSA-N 0 0 266.319 -1.463 10 0 CAAERN CCNC(=O)C1CN(C(=O)c2nc3n(n2)CCCN3)C1 ZINC000611987067 373692140 /nfs/dbraw/zinc/69/21/40/373692140.db2.gz CRNFVQZXPAUTSK-UHFFFAOYSA-N 0 0 278.316 -1.441 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O ZINC000001996763 373695637 /nfs/dbraw/zinc/69/56/37/373695637.db2.gz OEWLGQKSTDZKFN-RDXQUOQESA-N 0 0 264.259 -3.839 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@H]2CCOC[C@@H]2O)CC1=O ZINC000629225282 373761862 /nfs/dbraw/zinc/76/18/62/373761862.db2.gz QDEXERHLTJUWKK-VWYCJHECSA-N 0 0 286.328 -1.253 10 0 CAAERN O=C(CO)N1CCN([C@@H]2CCN(C3CC3)C2=O)CC1 ZINC000152641738 373816311 /nfs/dbraw/zinc/81/63/11/373816311.db2.gz XACAIRLTRNRVHF-LLVKDONJSA-N 0 0 267.329 -1.114 10 0 CAAERN OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000013783705 373816459 /nfs/dbraw/zinc/81/64/59/373816459.db2.gz BJRNKVDFDLYUGJ-OSUNSFLBSA-N 0 0 272.253 -1.429 10 0 endogenous,in-man CAAERN O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014443269 373818801 /nfs/dbraw/zinc/81/88/01/373818801.db2.gz BGOFCVIGEYGEOF-NAWOPXAZSA-N 0 0 284.264 -1.322 10 0 CAAERN COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000014855729 373839542 /nfs/dbraw/zinc/83/95/42/373839542.db2.gz SIXFVXJMCGPTRB-KVSVUVNWSA-N 0 0 286.280 -1.126 10 0 CAAERN NN=c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 ZINC000017300049 373830279 /nfs/dbraw/zinc/83/02/79/373830279.db2.gz BAYFDGKAUSOEIS-FJFJXFQQSA-N 0 0 297.275 -2.694 10 0 in-vitro CAAERN COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000032298719 373833837 /nfs/dbraw/zinc/83/38/37/373833837.db2.gz NVZVAEZSBCORRD-KCGFPETGSA-N 0 0 296.283 -1.366 10 0 in-vitro CAAERN CC(C)C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000065742699 373797365 /nfs/dbraw/zinc/79/73/65/373797365.db2.gz ZVFBUGZJZNDPOS-FOKACVKASA-N 0 0 293.316 -2.123 10 0 CAAERN CCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000065740902 373797699 /nfs/dbraw/zinc/79/76/99/373797699.db2.gz GLDKHCZSFYJVMF-MBXMOIHESA-N 0 0 265.331 -1.317 10 0 CAAERN NC(=O)C[C@H]([NH2+]C[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000065742695 373798440 /nfs/dbraw/zinc/79/84/40/373798440.db2.gz AOBQWGHMIKNEHI-MEHQHOHZSA-N 0 0 294.260 -4.294 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C[C@H]1F ZINC000143681070 373798719 /nfs/dbraw/zinc/79/87/19/373798719.db2.gz GSMVBLWSOUYVDG-HXUQBWEZSA-N 0 0 264.209 -2.685 10 0 CAAERN COCC(COC)S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000641372137 373801868 /nfs/dbraw/zinc/80/18/68/373801868.db2.gz OQEYXTNIQJKXNW-VIFPVBQESA-N 0 0 283.346 -1.329 10 0 CAAERN CNC(=O)NC(=O)[C@H](C)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000352091710 373894427 /nfs/dbraw/zinc/89/44/27/373894427.db2.gz HCBFOCNXPBENMK-AEJSXWLSSA-N 0 0 270.333 -1.155 10 0 CAAERN CNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000014963197 373841138 /nfs/dbraw/zinc/84/11/38/373841138.db2.gz XEZUVZDXOQPEKT-FSDSQADBSA-N 0 0 281.272 -1.198 10 0 CAAERN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]1 ZINC000066155299 373924288 /nfs/dbraw/zinc/92/42/88/373924288.db2.gz UXUZARPLRQRNNX-GJZVLKFRSA-N 0 0 285.235 -1.710 10 0 CAAERN CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCOCC2)COC1 ZINC000225405279 374079268 /nfs/dbraw/zinc/07/92/68/374079268.db2.gz LFWPISSXQULDKY-NSHDSACASA-N 0 0 297.355 -1.175 10 0 biogenic CAAERN C[C@H](CC[NH2+]CO)C(CO)(CO)S(=O)(=O)[O-] ZINC000136685191 374027097 /nfs/dbraw/zinc/02/70/97/374027097.db2.gz JAGIYOTYOBJNMP-SSDOTTSWSA-N 0 0 257.308 -1.837 10 0 CAAERN CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)n3)[C@@H]2O1 ZINC000097975108 374027381 /nfs/dbraw/zinc/02/73/81/374027381.db2.gz GFAYNBSWGHNOGJ-DAGMQNCNSA-N 0 0 284.272 -1.213 10 0 CAAERN CC(C)(CO)[C@@H](O)C(=O)[C@@H](C[NH3+])S(=O)(=O)[O-] ZINC000137762495 374027666 /nfs/dbraw/zinc/02/76/66/374027666.db2.gz NTAOSDXPMUWHBT-VDTYLAMSSA-N 0 0 255.292 -1.850 10 0 CAAERN Cn1c2nc3n(c2c(=O)n(C)c1=O)C[C@H](O)COC3 ZINC000048546592 374028398 /nfs/dbraw/zinc/02/83/98/374028398.db2.gz WXFBOHHCONIQAY-LURJTMIESA-N 0 0 266.257 -1.675 10 0 CAAERN CO[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000032107204 374028705 /nfs/dbraw/zinc/02/87/05/374028705.db2.gz NSQWYQDUKZKFCL-SVPLCASGSA-N 0 0 297.307 -1.130 10 0 CAAERN NC(=O)[C@@H]1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(N)=O ZINC000198684935 374028772 /nfs/dbraw/zinc/02/87/72/374028772.db2.gz XAOGVIHWOSQUGM-YUMQZZPRSA-N 0 0 267.285 -1.314 10 0 CAAERN CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000032107050 374028902 /nfs/dbraw/zinc/02/89/02/374028902.db2.gz SZLLZMJNLVPHTC-SKENRDBWSA-N 0 0 297.307 -1.130 10 0 CAAERN NC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000106403587 374041266 /nfs/dbraw/zinc/04/12/66/374041266.db2.gz YMJWCYLPMHAALV-YDMGZANHSA-N 0 0 253.280 -3.876 10 0 CAAERN CCOC(=O)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1O ZINC000584881707 374041907 /nfs/dbraw/zinc/04/19/07/374041907.db2.gz ZUWYKXKPKJGPPP-NTSWFWBYSA-N 0 0 251.260 -2.176 10 0 CAAERN CNC(=O)[C@@H]1CN(C(=O)CN2CCOCC2)C[C@H]1COC ZINC000253412019 374045634 /nfs/dbraw/zinc/04/56/34/374045634.db2.gz PQTWYZOFVUGAOL-NWDGAFQWSA-N 0 0 299.371 -1.214 10 0 CAAERN O=c1n2ccnc2ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000106382730 374047389 /nfs/dbraw/zinc/04/73/89/374047389.db2.gz DUCZQUFMCSTEHH-DOWZNPNQSA-N 0 0 267.241 -1.893 10 0 CAAERN CO[C@H]1[C@H](O)[C@H](NC(=O)CC(C)(C)O)[C@H](C)O[C@@H]1O ZINC000616583057 374047493 /nfs/dbraw/zinc/04/74/93/374047493.db2.gz XXOSQKWOPXPGQY-JBCXHSKOSA-N 0 0 277.317 -1.255 10 0 CAAERN COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000106383637 374047727 /nfs/dbraw/zinc/04/77/27/374047727.db2.gz SIXFVXJMCGPTRB-RXGFPQBGSA-N 0 0 286.280 -1.126 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC(C)(C)C ZINC000106382110 374048325 /nfs/dbraw/zinc/04/83/25/374048325.db2.gz PXQDIFJAITZUPX-HHKYUTTNSA-N 0 0 277.317 -1.255 10 0 CAAERN Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000115122626 374081535 /nfs/dbraw/zinc/08/15/35/374081535.db2.gz YMZKESWXOOXHIW-UUOKFMHZSA-N 0 0 299.312 -1.970 10 0 CAAERN CO[C@@H]1[C@@H](O)[C@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO ZINC000106384034 374049741 /nfs/dbraw/zinc/04/97/41/374049741.db2.gz ABXDBVMGRKZFRC-ICQCTTRCSA-N 0 0 282.256 -1.615 10 0 CAAERN O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O ZINC000106385656 374049851 /nfs/dbraw/zinc/04/98/51/374049851.db2.gz OEWLGQKSTDZKFN-OVNPILHNSA-N 0 0 264.259 -3.839 10 0 CAAERN COC(=O)[C@H]1CC(=O)N=C2O[C@@H]3[C@@H](O[C@H](CO)[C@@H]3O)N21 ZINC000106403105 374049898 /nfs/dbraw/zinc/04/98/98/374049898.db2.gz OJAWSBWDQGSRKC-JDAIJKHESA-N 0 0 286.240 -2.407 10 0 CAAERN CO[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O ZINC000106384023 374050136 /nfs/dbraw/zinc/05/01/36/374050136.db2.gz RZJCFLSPBDUNDH-RSWFSCQZSA-N 0 0 257.246 -1.909 10 0 CAAERN CCO[C@]1(C(=O)NC[C@H](O)C(=O)OC)CCOC1 ZINC000401947300 374056549 /nfs/dbraw/zinc/05/65/49/374056549.db2.gz XATBGBCJFBSANO-GZMMTYOYSA-N 0 0 261.274 -1.168 10 0 CAAERN [O-][n+]1onc2c1CCC1=[N+]([O-])[C@@H](N3CCOCC3)C[C@@]21O ZINC000225396592 374076416 /nfs/dbraw/zinc/07/64/16/374076416.db2.gz LPHICSGGSSETMR-PWSUYJOCSA-N 0 0 297.291 -1.654 10 0 CAAERN CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc(C(N)=O)n3)[C@H]2O1 ZINC000065743097 374076894 /nfs/dbraw/zinc/07/68/94/374076894.db2.gz GFAYNBSWGHNOGJ-NUMRIWBASA-N 0 0 284.272 -1.213 10 0 in-vitro CAAERN O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CCF ZINC000065742666 374076904 /nfs/dbraw/zinc/07/69/04/374076904.db2.gz QURQCEKLDQAQFI-IWSPIJDZSA-N 0 0 274.248 -1.311 10 0 in-vitro CAAERN COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000056992377 374138432 /nfs/dbraw/zinc/13/84/32/374138432.db2.gz SIXFVXJMCGPTRB-NZEXEKPDSA-N 0 0 286.280 -1.126 10 0 CAAERN NC(=O)c1cc(C(N)=O)c(C(N)=O)nc1C(N)=O ZINC000003098765 374141746 /nfs/dbraw/zinc/14/17/46/374141746.db2.gz YVOOGFDGAOGYDV-UHFFFAOYSA-N 0 0 251.202 -2.523 10 0 CAAERN CCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000003898910 374143202 /nfs/dbraw/zinc/14/32/02/374143202.db2.gz VDOSYEAOEHMJQD-HHHUOAJASA-N 0 0 277.317 -1.253 10 0 CAAERN CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N ZINC000032139104 374145225 /nfs/dbraw/zinc/14/52/25/374145225.db2.gz QBSJDBXQJJKDOI-IBCQBUCCSA-N 0 0 273.264 -1.023 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C[C@H]1F ZINC000141295549 374170074 /nfs/dbraw/zinc/17/00/74/374170074.db2.gz GSMVBLWSOUYVDG-KYGLGHNPSA-N 0 0 264.209 -2.685 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C[C@@H]1F ZINC000141295364 374170366 /nfs/dbraw/zinc/17/03/66/374170366.db2.gz GSMVBLWSOUYVDG-YMPULBMMSA-N 0 0 264.209 -2.685 10 0 CAAERN C[C@@H](O[C@H]1[C@H]([NH3+])[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000071756480 374200537 /nfs/dbraw/zinc/20/05/37/374200537.db2.gz MSFSPUZXLOGKHJ-RCERIVOASA-N 0 0 251.235 -2.758 10 0 CAAERN C[C@@H](O[C@H]1[C@H]([NH3+])[C@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-] ZINC000071756475 374200622 /nfs/dbraw/zinc/20/06/22/374200622.db2.gz MSFSPUZXLOGKHJ-UMGFOVJWSA-N 0 0 251.235 -2.758 10 0 CAAERN O=c1[nH]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000040631758 374188467 /nfs/dbraw/zinc/18/84/67/374188467.db2.gz KFQUAMTWOJHPEJ-NBBQQVJHSA-N 0 0 268.229 -2.269 10 0 CAAERN CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000253378208 189987088 /nfs/dbraw/zinc/98/70/88/189987088.db2.gz ZQKFRTNUONNUBH-ORMBPQIASA-N 0 0 263.290 -1.643 10 0 CAAERN O=C([C@@H]1COCCN1)N1CC[C@H](N2CCOCC2)C1 ZINC000088372413 284508705 /nfs/dbraw/zinc/50/87/05/284508705.db2.gz YVFTUBQQXMIJBT-RYUDHWBXSA-N 0 0 269.345 -1.092 10 0 CAAERN C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1SCCN1N=O ZINC000255992281 190000060 /nfs/dbraw/zinc/00/00/60/190000060.db2.gz OJCOTBMZAAXFAB-ZXVYDBTHSA-N 0 0 252.292 -1.494 10 0 CAAERN O=NN1CCS[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000255992454 190000342 /nfs/dbraw/zinc/00/03/42/190000342.db2.gz OLIREEQLDRWVHQ-SLBCVNJHSA-N 0 0 268.291 -2.521 10 0 CAAERN CCCN1C[C@](O)([C@H](O)[C@H](O)[C@@H](O)CO)SC1=S ZINC000256001476 190000922 /nfs/dbraw/zinc/00/09/22/190000922.db2.gz SJAKLSXXQWGQEG-OKJYPTKPSA-N 0 0 297.398 -1.506 10 0 CAAERN [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000256015929 190002290 /nfs/dbraw/zinc/00/22/90/190002290.db2.gz ZLTAXQWRKKWROR-NZEXEKPDSA-N 0 0 269.297 -1.031 10 0 CAAERN C[C@@H](c1nnnn1C)N1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000189551982 296247422 /nfs/dbraw/zinc/24/74/22/296247422.db2.gz ZZMAWOMXFRSFHH-CSMHCCOUSA-N 0 0 254.294 -1.154 10 0 CAAERN COCCS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000310069843 252087460 /nfs/dbraw/zinc/08/74/60/252087460.db2.gz CYEHRGKHKFNWKE-VIFPVBQESA-N 0 0 266.319 -1.725 10 0 CAAERN CC(=O)[C@H](NC(=O)CN1C[C@@H](O)[C@H](O)C1)C(C)C ZINC000300142201 252087858 /nfs/dbraw/zinc/08/78/58/252087858.db2.gz TZVXXMOFKGOWFM-CKYFFXLPSA-N 0 0 258.318 -1.246 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(CC(=O)N2CCNC2=O)C1 ZINC000310855076 252088741 /nfs/dbraw/zinc/08/87/41/252088741.db2.gz MTZCKWUDWVDGLN-IUCAKERBSA-N 0 0 257.290 -1.380 10 0 CAAERN NC(=O)c1cc(N2CCC[C@](O)(C(N)=O)C2)ccn1 ZINC000311959557 252088846 /nfs/dbraw/zinc/08/88/46/252088846.db2.gz LDYPCYZWDVBQSA-GFCCVEGCSA-N 0 0 264.285 -1.003 10 0 CAAERN CN(C(=O)[C@H]1CNC(=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000311780174 252088884 /nfs/dbraw/zinc/08/88/84/252088884.db2.gz YSVCODUFAHIFSU-BDAKNGLRSA-N 0 0 289.357 -1.385 10 0 CAAERN CCNC(=O)NC(=O)CN1CCC[C@](O)(C(N)=O)C1 ZINC000312015697 252088958 /nfs/dbraw/zinc/08/89/58/252088958.db2.gz VDZCRGJZBFRFPG-LLVKDONJSA-N 0 0 272.305 -1.856 10 0 CAAERN CCN1C[C@@H](C(=O)N2CCC[C@@](O)(C(N)=O)C2)CC1=O ZINC000312416848 252089041 /nfs/dbraw/zinc/08/90/41/252089041.db2.gz GPTPSMLYTPFPPA-ZANVPECISA-N 0 0 283.328 -1.306 10 0 CAAERN CCOCCS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000311233275 252089392 /nfs/dbraw/zinc/08/93/92/252089392.db2.gz SKRFHGMKVYFKIR-JTQLQIEISA-N 0 0 280.346 -1.335 10 0 CAAERN Cn1cc(N2CC[C@H](N3C[C@@H](O)[C@H](O)C3)C2=O)cn1 ZINC000328598003 252090309 /nfs/dbraw/zinc/09/03/09/252090309.db2.gz AUVVGIVEUMHIDF-HBNTYKKESA-N 0 0 266.301 -1.437 10 0 CAAERN CCN1CCN(CC(=O)N2CCO[C@H](CO)C2)C(=O)C1=O ZINC000328846680 252091345 /nfs/dbraw/zinc/09/13/45/252091345.db2.gz XTOJXTDQIKDIHU-JTQLQIEISA-N 0 0 299.327 -2.103 10 0 CAAERN O=S(=O)(NC[C@H](O)CN1CCOCC1)N1CCCC1 ZINC000328801656 252091779 /nfs/dbraw/zinc/09/17/79/252091779.db2.gz ZJUHBWMXWWWRBG-NSHDSACASA-N 0 0 293.389 -1.390 10 0 CAAERN Cc1cc(N2CC[C@H](N3C[C@@H](O)[C@H](O)C3)C2=O)n(C)n1 ZINC000328612516 252092152 /nfs/dbraw/zinc/09/21/52/252092152.db2.gz PMVPQTZFRJPHJP-HBNTYKKESA-N 0 0 280.328 -1.129 10 0 CAAERN O=S(=O)(NC[C@H](O)CN1CCOCC1)[C@H]1CCOC1 ZINC000328793125 252092245 /nfs/dbraw/zinc/09/22/45/252092245.db2.gz RRMGMIVJVXYKJV-QWRGUYRKSA-N 0 0 294.373 -1.612 10 0 CAAERN CN1CCO[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@H]21 ZINC000328861971 252092602 /nfs/dbraw/zinc/09/26/02/252092602.db2.gz AVGRYCFRQBNQEN-NXEZZACHSA-N 0 0 266.305 -1.395 10 0 CAAERN COCCN1CN(C(=O)[C@@H](C)N2CCOCC2)CC1=O ZINC000328703311 252092837 /nfs/dbraw/zinc/09/28/37/252092837.db2.gz XSEPFYRFOHEEIK-LLVKDONJSA-N 0 0 285.344 -1.018 10 0 CAAERN CN1CCO[C@@H](CNC(=O)N[C@@H]2CCCNC2=O)C1 ZINC000332792476 252120707 /nfs/dbraw/zinc/12/07/07/252120707.db2.gz AZLDPCHRQUWEFQ-VHSXEESVSA-N 0 0 270.333 -1.105 10 0 CAAERN CCS(=O)(=O)CCNC(=O)C1=NNC(=O)CC1 ZINC000068220549 252078764 /nfs/dbraw/zinc/07/87/64/252078764.db2.gz PGGDQEFLTMYXKZ-UHFFFAOYSA-N 0 0 261.303 -1.197 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000270947041 252083023 /nfs/dbraw/zinc/08/30/23/252083023.db2.gz YNSHOYKFMZLLCU-RKDXNWHRSA-N 0 0 269.301 -1.826 10 0 CAAERN CNC(=O)NC1CN(C(=O)NCC(=O)N2CCOCC2)C1 ZINC000283582065 252085080 /nfs/dbraw/zinc/08/50/80/252085080.db2.gz JSEWNETVKVKTMQ-UHFFFAOYSA-N 0 0 299.331 -1.832 10 0 CAAERN CCCNC(=O)NC(=O)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000286106093 252085127 /nfs/dbraw/zinc/08/51/27/252085127.db2.gz IQRNEWDIZYFWJG-LBPRGKRZSA-N 0 0 286.332 -1.466 10 0 CAAERN CN1C[C@@H](C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1=O ZINC000285134062 252085178 /nfs/dbraw/zinc/08/51/78/252085178.db2.gz OHMLKABRQPHAFM-LPEHRKFASA-N 0 0 279.300 -1.188 10 0 CAAERN NC(=O)c1ccc(NC[C@H]2CN3CCN2CC3)nn1 ZINC000301783699 252087021 /nfs/dbraw/zinc/08/70/21/252087021.db2.gz OPGMNBRXNRSJKY-VIFPVBQESA-N 0 0 262.317 -1.013 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)CCN1CCOCC1 ZINC000355541194 252139334 /nfs/dbraw/zinc/13/93/34/252139334.db2.gz BVHVHDKGMBDPQO-OLZOCXBDSA-N 0 0 299.371 -1.241 10 0 CAAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)CCN1CCOCC1 ZINC000355541195 252140303 /nfs/dbraw/zinc/14/03/03/252140303.db2.gz BVHVHDKGMBDPQO-QWHCGFSZSA-N 0 0 299.371 -1.241 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000356941241 252145625 /nfs/dbraw/zinc/14/56/25/252145625.db2.gz VMXBHYHVPYOUPV-GUBZILKMSA-N 0 0 291.373 -1.535 10 0 CAAERN COC[C@H](O)CN(C)S(=O)(=O)c1c[nH]nc1N ZINC000042483709 184554347 /nfs/dbraw/zinc/55/43/47/184554347.db2.gz UGZOAXCNSAIQHR-ZCFIWIBFSA-N 0 0 264.307 -1.380 10 0 CAAERN COC[C@@H](O)CN(C)S(=O)(=O)c1cn(C)nc1N ZINC000042483712 184554573 /nfs/dbraw/zinc/55/45/73/184554573.db2.gz ZCLKBQOTHKSEFE-ZETCQYMHSA-N 0 0 278.334 -1.370 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)CN1CCOCC1 ZINC000357292304 252148561 /nfs/dbraw/zinc/14/85/61/252148561.db2.gz QUPFIYBLTFNCPS-CYZMBNFOSA-N 0 0 299.371 -1.195 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C(C)C ZINC000357576680 252150120 /nfs/dbraw/zinc/15/01/20/252150120.db2.gz CKPXSIIQVSKEAT-UTUOFQBUSA-N 0 0 297.355 -1.049 10 0 CAAERN O=C([C@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@@H](O)C[C@@H]1CO ZINC000359552230 252163563 /nfs/dbraw/zinc/16/35/63/252163563.db2.gz NBTFVOFMQDTEGN-NGZCFLSTSA-N 0 0 294.311 -1.283 10 0 CAAERN COC[C@H](C)S(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000343499021 252134742 /nfs/dbraw/zinc/13/47/42/252134742.db2.gz MGSVXWIEIGBMGS-WPRPVWTQSA-N 0 0 280.346 -1.337 10 0 CAAERN CO[C@@]1(C(=O)N2CCN(S(N)(=O)=O)CC2)CCOC1 ZINC000352962657 252138921 /nfs/dbraw/zinc/13/89/21/252138921.db2.gz GZQAJJWVSZCWDK-JTQLQIEISA-N 0 0 293.345 -1.860 10 0 CAAERN NC(=O)CN1CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1 ZINC000367483464 252183703 /nfs/dbraw/zinc/18/37/03/252183703.db2.gz MOSPRFYIMXNZRT-QMMMGPOBSA-N 0 0 276.287 -1.387 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2C(=O)NC(=O)C2(C)C)C1 ZINC000367560029 252184187 /nfs/dbraw/zinc/18/41/87/252184187.db2.gz SIUGSTFNQVDXFK-DTWKUNHWSA-N 0 0 299.327 -1.075 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCOC[C@@H]2C(N)=O)C[C@H](C)O1 ZINC000368471573 252186568 /nfs/dbraw/zinc/18/65/68/252186568.db2.gz VECKTSWXFKPNRS-OUAUKWLOSA-N 0 0 285.344 -1.192 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)[C@@H](C)C(=O)N(C)C)C1 ZINC000375222313 252200917 /nfs/dbraw/zinc/20/09/17/252200917.db2.gz KTLHKTAEPZNYER-LPEHRKFASA-N 0 0 294.373 -1.126 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CN2CCOCC2)C1 ZINC000375506867 252201690 /nfs/dbraw/zinc/20/16/90/252201690.db2.gz SIVPKGWFOWHWEV-WDEREUQCSA-N 0 0 258.318 -1.073 10 0 CAAERN C[C@H](C(=O)N1CC[C@@H](S(N)(=O)=O)C1)N1CCOCC1 ZINC000408000751 252213219 /nfs/dbraw/zinc/21/32/19/252213219.db2.gz HJOBXWHMIHDEJS-NXEZZACHSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@@H](C(=O)N1CC[C@@H](S(N)(=O)=O)C1)N1CCOCC1 ZINC000408000753 252213335 /nfs/dbraw/zinc/21/33/35/252213335.db2.gz HJOBXWHMIHDEJS-VHSXEESVSA-N 0 0 291.373 -1.404 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)N1CCOCC1 ZINC000408004794 252212798 /nfs/dbraw/zinc/21/27/98/252212798.db2.gz ZMUFWANMJZYMRG-MNOVXSKESA-N 0 0 258.318 -1.073 10 0 CAAERN CNS(=O)(=O)NCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000407997146 252212824 /nfs/dbraw/zinc/21/28/24/252212824.db2.gz OEORYUBRWCKSQB-JGVFFNPUSA-N 0 0 265.335 -1.276 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000407999361 252212829 /nfs/dbraw/zinc/21/28/29/252212829.db2.gz VOXSIODCUCPLQQ-OCAPTIKFSA-N 0 0 265.335 -1.324 10 0 CAAERN O=C([C@H]1CC(=O)N(c2cn[nH]c2)C1)N1CCO[C@@H](CO)C1 ZINC000408002151 252213460 /nfs/dbraw/zinc/21/34/60/252213460.db2.gz LTXVDIDSCUYATH-GXSJLCMTSA-N 0 0 294.311 -1.018 10 0 CAAERN CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000378421217 252208097 /nfs/dbraw/zinc/20/80/97/252208097.db2.gz HTEBTLPCBWGSNB-IUCAKERBSA-N 0 0 289.357 -1.337 10 0 CAAERN C[C@H]1OCC[C@@H]1NC(=O)NCCS(N)(=O)=O ZINC000407954797 252209574 /nfs/dbraw/zinc/20/95/74/252209574.db2.gz FKYBTMZFRAPSCK-RQJHMYQMSA-N 0 0 251.308 -1.249 10 0 CAAERN C[C@@H]1OCC[C@@H]1NC(=O)NCCS(N)(=O)=O ZINC000407954789 252210335 /nfs/dbraw/zinc/21/03/35/252210335.db2.gz FKYBTMZFRAPSCK-BQBZGAKWSA-N 0 0 251.308 -1.249 10 0 CAAERN CNC(=O)NC1CN(C(=O)NC[C@@H]2COCCO2)C1 ZINC000407983559 252211231 /nfs/dbraw/zinc/21/12/31/252211231.db2.gz DGQLPGYSWGYTBI-SECBINFHSA-N 0 0 272.305 -1.275 10 0 CAAERN C[C@@H](C(=O)N1CC[C@H](S(N)(=O)=O)C1)N1CCOCC1 ZINC000408000752 252212983 /nfs/dbraw/zinc/21/29/83/252212983.db2.gz HJOBXWHMIHDEJS-UWVGGRQHSA-N 0 0 291.373 -1.404 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000407996999 252212291 /nfs/dbraw/zinc/21/22/91/252212291.db2.gz NVEOWRZFPKQLCK-MRVPVSSYSA-N 0 0 292.361 -1.881 10 0 CAAERN CN1CCN(C(=O)CCN2CCO[C@@H](CO)C2)CC1 ZINC000407984130 252212331 /nfs/dbraw/zinc/21/23/31/252212331.db2.gz VXZBXAWYWFBFFG-GFCCVEGCSA-N 0 0 271.361 -1.156 10 0 CAAERN CN1CCN(C(=O)CCN2CCO[C@H](CO)C2)CC1 ZINC000407984132 252212489 /nfs/dbraw/zinc/21/24/89/252212489.db2.gz VXZBXAWYWFBFFG-LBPRGKRZSA-N 0 0 271.361 -1.156 10 0 CAAERN CNC(=O)[C@H]1CCCN1C(=O)NCC(=O)N1CCOCC1 ZINC000408119307 252223909 /nfs/dbraw/zinc/22/39/09/252223909.db2.gz GGNYEMBSXYSVDJ-SNVBAGLBSA-N 0 0 298.343 -1.235 10 0 CAAERN C[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)C(=O)N1CCOCC1 ZINC000408114963 252223947 /nfs/dbraw/zinc/22/39/47/252223947.db2.gz GVSITPVOPOPBLP-NXEZZACHSA-N 0 0 283.328 -1.172 10 0 CAAERN COC[C@@H](C)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408124099 252224385 /nfs/dbraw/zinc/22/43/85/252224385.db2.gz MQBARNNAQVRCTC-MRVPVSSYSA-N 0 0 265.335 -1.383 10 0 CAAERN C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)CCO1 ZINC000408151067 252224710 /nfs/dbraw/zinc/22/47/10/252224710.db2.gz SPHDZGBNTBNRJT-VWYCJHECSA-N 0 0 285.344 -1.192 10 0 CAAERN COC(=O)[C@@H](O)CNS(=O)(=O)N1C[C@H](C)OC[C@@H]1C ZINC000408146533 252225122 /nfs/dbraw/zinc/22/51/22/252225122.db2.gz QCONZNBEAIQNRE-CIUDSAMLSA-N 0 0 296.345 -1.536 10 0 CAAERN COC(=O)[C@@H](O)CNS(=O)(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000408146536 252225453 /nfs/dbraw/zinc/22/54/53/252225453.db2.gz QCONZNBEAIQNRE-YIZRAAEISA-N 0 0 296.345 -1.536 10 0 CAAERN Cn1ncn(CC(=O)N2CCC[C@@H](C(N)=O)C2)c1=O ZINC000408164201 252226083 /nfs/dbraw/zinc/22/60/83/252226083.db2.gz KFAAWHYUUOOFKD-MRVPVSSYSA-N 0 0 267.289 -1.694 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)C[C@H](CO)O1 ZINC000408161655 252226123 /nfs/dbraw/zinc/22/61/23/252226123.db2.gz ORDVVLMLAXAOQR-IMSYWVGJSA-N 0 0 272.301 -1.373 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000408031242 252214508 /nfs/dbraw/zinc/21/45/08/252214508.db2.gz RVOVCFHJNSJIDE-HRDYMLBCSA-N 0 0 291.373 -1.154 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)CN2CCN(C)C(=O)C2)C1 ZINC000345498094 532951712 /nfs/dbraw/zinc/95/17/12/532951712.db2.gz CUAUBBGUYXGYBH-GHMZBOCLSA-N 0 0 285.344 -1.631 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N2CCOCC2)C1 ZINC000408025283 252215016 /nfs/dbraw/zinc/21/50/16/252215016.db2.gz ASGSSIDWJGRMGG-IUCAKERBSA-N 0 0 293.345 -1.862 10 0 CAAERN C[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1C(N)=O ZINC000408032541 252215060 /nfs/dbraw/zinc/21/50/60/252215060.db2.gz YIJVKCGGZMHSBB-RKDXNWHRSA-N 0 0 277.346 -1.383 10 0 CAAERN NS(=O)(=O)[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000408016619 252215105 /nfs/dbraw/zinc/21/51/05/252215105.db2.gz LMAPDYUUYQRHFW-JGVFFNPUSA-N 0 0 275.330 -1.598 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(c2ccc(=O)n(C)n2)CC1 ZINC000408192329 252226423 /nfs/dbraw/zinc/22/64/23/252226423.db2.gz MUVJLHUPPAQAKQ-SECBINFHSA-N 0 0 266.301 -1.190 10 0 CAAERN CCN(C)S(=O)(=O)N1C[C@@H](OC)C[C@H]1C(N)=O ZINC000408027896 252215630 /nfs/dbraw/zinc/21/56/30/252215630.db2.gz PNTINKZBAMQRBA-YUMQZZPRSA-N 0 0 265.335 -1.243 10 0 CAAERN C[NH+](C)[C@@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)C1 ZINC000408021419 252215636 /nfs/dbraw/zinc/21/56/36/252215636.db2.gz ILADQBUAFAPPPD-LLVKDONJSA-N 0 0 289.401 -1.121 10 0 CAAERN NS(=O)(=O)[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000408016618 252215679 /nfs/dbraw/zinc/21/56/79/252215679.db2.gz LMAPDYUUYQRHFW-HTQZYQBOSA-N 0 0 275.330 -1.598 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@H]1CS(N)(=O)=O ZINC000408037388 252215987 /nfs/dbraw/zinc/21/59/87/252215987.db2.gz CTESQERXFRNGCG-VHSXEESVSA-N 0 0 291.373 -1.404 10 0 CAAERN CO[C@H]1C[C@@H](CO)N(C(=O)CN2CCOCC2)C1 ZINC000408042566 252216015 /nfs/dbraw/zinc/21/60/15/252216015.db2.gz SIVPKGWFOWHWEV-QWRGUYRKSA-N 0 0 258.318 -1.073 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)CN(C)S(C)(=O)=O)C1 ZINC000345462932 532952218 /nfs/dbraw/zinc/95/22/18/532952218.db2.gz CHNGNSQAIWBQDZ-RKDXNWHRSA-N 0 0 280.346 -1.514 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(CCNS(C)(=O)=O)C1 ZINC000408039753 252216101 /nfs/dbraw/zinc/21/61/01/252216101.db2.gz YDMBYEIBRVDIEW-DTWKUNHWSA-N 0 0 252.336 -1.383 10 0 CAAERN CCNC(=O)C1CN(C(=O)[C@H]2COCCN2C)C1 ZINC000408039927 252216224 /nfs/dbraw/zinc/21/62/24/252216224.db2.gz ARKJVWBBCLOFNL-SNVBAGLBSA-N 0 0 255.318 -1.089 10 0 CAAERN C[C@H](CS(C)(=O)=O)NC(=O)[C@H]1COCCN1C ZINC000408039788 252216306 /nfs/dbraw/zinc/21/63/06/252216306.db2.gz YTCOGNAODVLHCY-RKDXNWHRSA-N 0 0 264.347 -1.134 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@@H]1CS(N)(=O)=O ZINC000408037386 252216548 /nfs/dbraw/zinc/21/65/48/252216548.db2.gz CTESQERXFRNGCG-NXEZZACHSA-N 0 0 291.373 -1.404 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CC[C@H](NC(N)=O)C1 ZINC000408042057 252216912 /nfs/dbraw/zinc/21/69/12/252216912.db2.gz FVXDMJFZOAWWRY-IUCAKERBSA-N 0 0 256.306 -1.414 10 0 CAAERN C[C@H](C(=O)N1CCN2C(=O)NC(=O)[C@H]2C1)N1CCOCC1 ZINC000408034458 252216956 /nfs/dbraw/zinc/21/69/56/252216956.db2.gz UDEOBIWUUXKGDL-NXEZZACHSA-N 0 0 296.327 -1.530 10 0 CAAERN CN1CCOC[C@H]1C(=O)N1CCC[C@H](S(N)(=O)=O)C1 ZINC000408034009 252217054 /nfs/dbraw/zinc/21/70/54/252217054.db2.gz CJQMLIAZNWTEJK-UWVGGRQHSA-N 0 0 291.373 -1.404 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000408038961 252217240 /nfs/dbraw/zinc/21/72/40/252217240.db2.gz RVJSUIXTYDOXOT-SECBINFHSA-N 0 0 292.361 -2.335 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)N2CCN(C)CC2)C1 ZINC000408034790 252217264 /nfs/dbraw/zinc/21/72/64/252217264.db2.gz HLPXMFNFDUWURV-QWRGUYRKSA-N 0 0 284.360 -1.665 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000408037547 252217368 /nfs/dbraw/zinc/21/73/68/252217368.db2.gz AWVKZWMCUPOGNM-VHSXEESVSA-N 0 0 291.373 -1.533 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N2CC(C)(O)C2)C1 ZINC000408054398 252217864 /nfs/dbraw/zinc/21/78/64/252217864.db2.gz RUQRDOIXQVCMKV-GFCCVEGCSA-N 0 0 256.302 -1.047 10 0 CAAERN C[C@H](C(=O)N1CCN(C(=O)[C@H](C)O)CC1)N1CCOCC1 ZINC000408047112 252217880 /nfs/dbraw/zinc/21/78/80/252217880.db2.gz ZDBRCHHDCQPNQU-NEPJUHHUSA-N 0 0 299.371 -1.241 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@@H]2COCCN2C)CC1 ZINC000408044399 252218115 /nfs/dbraw/zinc/21/81/15/252218115.db2.gz NNRUVIJOXWLFQI-MNOVXSKESA-N 0 0 285.344 -1.631 10 0 CAAERN C[C@H]1OCCN(CC(=O)N2CCOCC2)[C@@H]1C(N)=O ZINC000408048436 252218160 /nfs/dbraw/zinc/21/81/60/252218160.db2.gz XQPKSDJQWACGIM-KOLCDFICSA-N 0 0 271.317 -1.580 10 0 CAAERN CNS(=O)(=O)CCNC(=O)[C@H]1COCCN1C ZINC000408048884 252218234 /nfs/dbraw/zinc/21/82/34/252218234.db2.gz RRPOPHQSDXZMAH-MRVPVSSYSA-N 0 0 265.335 -2.018 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N2CCN(CCO)CC2)C1 ZINC000408044617 252218260 /nfs/dbraw/zinc/21/82/60/252218260.db2.gz ASBYMGQTQCESGO-AWEZNQCLSA-N 0 0 299.371 -1.504 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2COCCN2C)C[C@H](CO)O1 ZINC000408048101 252218299 /nfs/dbraw/zinc/21/82/99/252218299.db2.gz LCUIBLAVRCSDHA-GMTAPVOTSA-N 0 0 258.318 -1.075 10 0 CAAERN COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1COCCN1C ZINC000408055084 252218309 /nfs/dbraw/zinc/21/83/09/252218309.db2.gz QQORUXHESWWMDV-KXUCPTDWSA-N 0 0 272.301 -1.548 10 0 CAAERN CC(=O)N1CC[C@H](C(=O)N2CCN(C(=O)[C@H](C)O)CC2)C1 ZINC000408045898 252218424 /nfs/dbraw/zinc/21/84/24/252218424.db2.gz UMCZXTYKKLZBAO-JQWIXIFHSA-N 0 0 297.355 -1.094 10 0 CAAERN Cn1c(=O)cc(CN2C[C@@H](F)C[C@H]2CO)n(C)c1=O ZINC000408047831 252218455 /nfs/dbraw/zinc/21/84/55/252218455.db2.gz SRLSWSSAIPPRLR-WPRPVWTQSA-N 0 0 271.292 -1.011 10 0 CAAERN CNS(=O)(=O)CCNC(=O)[C@@H]1COCCN1C ZINC000408048885 252218468 /nfs/dbraw/zinc/21/84/68/252218468.db2.gz RRPOPHQSDXZMAH-QMMMGPOBSA-N 0 0 265.335 -2.018 10 0 CAAERN CN1CCOC[C@@H]1C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000408050677 252218588 /nfs/dbraw/zinc/21/85/88/252218588.db2.gz KQUHHZDJDAAMFT-SKDRFNHKSA-N 0 0 271.317 -1.844 10 0 CAAERN C[C@@H]1CN(C(=O)[C@@H]2COCCN2C)C[C@@H](CO)O1 ZINC000408048105 252218606 /nfs/dbraw/zinc/21/86/06/252218606.db2.gz LCUIBLAVRCSDHA-VWYCJHECSA-N 0 0 258.318 -1.075 10 0 CAAERN C[C@H]1OCCN(CCC(=O)N2CCOCC2)[C@@H]1C(N)=O ZINC000408048337 252218624 /nfs/dbraw/zinc/21/86/24/252218624.db2.gz XJHVLUUPQVGBAV-PWSUYJOCSA-N 0 0 285.344 -1.190 10 0 CAAERN CC(=O)N1CCC[C@@](O)(C(=O)N[C@@H]2CC(=O)N(C)C2)C1 ZINC000408052509 252218640 /nfs/dbraw/zinc/21/86/40/252218640.db2.gz VJJCLADQYOCFAF-MFKMUULPSA-N 0 0 283.328 -1.293 10 0 CAAERN Cn1cnn(CC(=O)N2C[C@@H](F)C[C@H]2CO)c1=O ZINC000408055428 252218697 /nfs/dbraw/zinc/21/86/97/252218697.db2.gz YBUREIAESDPGTA-YUMQZZPRSA-N 0 0 258.253 -1.487 10 0 CAAERN COC(=O)[C@]1(NC(=O)[C@@H]2COCCN2C)CCOC1 ZINC000408049768 252218724 /nfs/dbraw/zinc/21/87/24/252218724.db2.gz AAQMJWAIJOMMEQ-CABZTGNLSA-N 0 0 272.301 -1.235 10 0 CAAERN C[C@H]1OCCN(CC(=O)N2CCNC(=O)C2)[C@@H]1C(N)=O ZINC000408046881 252218794 /nfs/dbraw/zinc/21/87/94/252218794.db2.gz NLDWDVNISBBVHG-KCJUWKMLSA-N 0 0 284.316 -2.481 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@H]2COCCN2C)CC1 ZINC000408044398 252218856 /nfs/dbraw/zinc/21/88/56/252218856.db2.gz NNRUVIJOXWLFQI-GHMZBOCLSA-N 0 0 285.344 -1.631 10 0 CAAERN CC(=O)N1CC[C@@H](C(=O)N2CCN(C(=O)[C@@H](C)O)CC2)C1 ZINC000408045902 252219133 /nfs/dbraw/zinc/21/91/33/252219133.db2.gz UMCZXTYKKLZBAO-ZYHUDNBSSA-N 0 0 297.355 -1.094 10 0 CAAERN CNC(=O)NCC(=O)N1CC[C@H]2OCCN(C)[C@@H]2C1 ZINC000408061921 252219773 /nfs/dbraw/zinc/21/97/73/252219773.db2.gz XPZSKPFIYXAJDQ-NXEZZACHSA-N 0 0 270.333 -1.153 10 0 CAAERN CNS(=O)(=O)CCNC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000408062131 252219899 /nfs/dbraw/zinc/21/98/99/252219899.db2.gz LREWZHQYZRFRRQ-YUMQZZPRSA-N 0 0 277.346 -1.434 10 0 CAAERN CN1CC(=O)N(CC(=O)N2C[C@@H](F)C[C@H]2CO)C1=O ZINC000408066482 252219988 /nfs/dbraw/zinc/21/99/88/252219988.db2.gz YWOOIYDDCHETGR-YUMQZZPRSA-N 0 0 273.264 -1.188 10 0 CAAERN CCN1CCOC[C@@H]1C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000408056670 252220189 /nfs/dbraw/zinc/22/01/89/252220189.db2.gz KAZGRTBUZACAEN-MFKMUULPSA-N 0 0 285.344 -1.454 10 0 CAAERN CC(=O)N1CC(C(=O)N2CCC[C@@](O)(C(N)=O)C2)C1 ZINC000408056602 252220238 /nfs/dbraw/zinc/22/02/38/252220238.db2.gz JLXCOAKFTXEXHB-LBPRGKRZSA-N 0 0 269.301 -1.697 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000408060717 252220361 /nfs/dbraw/zinc/22/03/61/252220361.db2.gz DKZKUFKPKPJGSI-BQBZGAKWSA-N 0 0 254.283 -1.533 10 0 CAAERN CCN1CCOC[C@H]1C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000408056669 252220417 /nfs/dbraw/zinc/22/04/17/252220417.db2.gz KAZGRTBUZACAEN-GXFFZTMASA-N 0 0 285.344 -1.454 10 0 CAAERN CN1CCN(CC(=O)N2CCC[C@](O)(C(N)=O)C2)CC1=O ZINC000408056734 252220692 /nfs/dbraw/zinc/22/06/92/252220692.db2.gz KXAOLLDZTCRKKC-CYBMUJFWSA-N 0 0 298.343 -2.401 10 0 CAAERN COC(=O)[C@H]1CNC(=O)CN1C(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000408072232 252220738 /nfs/dbraw/zinc/22/07/38/252220738.db2.gz REOZPZCLRIFGHK-XHNCKOQMSA-N 0 0 297.311 -1.599 10 0 CAAERN C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)CO)CC1 ZINC000408062796 252220767 /nfs/dbraw/zinc/22/07/67/252220767.db2.gz ORUSOUNZYJHJTF-LLVKDONJSA-N 0 0 285.344 -1.630 10 0 CAAERN CC(=O)NC1CN(C(=O)[C@]2(O)CCCN(C(C)=O)C2)C1 ZINC000408058837 252220774 /nfs/dbraw/zinc/22/07/74/252220774.db2.gz MTTYSTVQKCBEDJ-ZDUSSCGKSA-N 0 0 283.328 -1.293 10 0 CAAERN C[C@@H]1CN(C(=O)CCS(=O)(=O)N(C)C)C[C@H]1C(N)=O ZINC000408064708 252220859 /nfs/dbraw/zinc/22/08/59/252220859.db2.gz WZLFOQGLJSOADH-RKDXNWHRSA-N 0 0 291.373 -1.152 10 0 CAAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCS1(=O)=O ZINC000408198607 252227023 /nfs/dbraw/zinc/22/70/23/252227023.db2.gz SXAYTIOLRRSCQV-HTQZYQBOSA-N 0 0 260.315 -1.232 10 0 CAAERN NC(=O)[C@@H]1COCCN1CC(=O)N1CCOCC1 ZINC000408081405 252221726 /nfs/dbraw/zinc/22/17/26/252221726.db2.gz VNJGJYFOIVZRAT-VIFPVBQESA-N 0 0 257.290 -1.969 10 0 CAAERN C[C@H]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1O ZINC000408093386 252221813 /nfs/dbraw/zinc/22/18/13/252221813.db2.gz BIBMRXBPQHNQEY-YUMQZZPRSA-N 0 0 255.274 -1.233 10 0 CAAERN C[C@@H]1CCN(CC(=O)N2CCNC(=O)C2)C[C@H]1O ZINC000408094573 252221912 /nfs/dbraw/zinc/22/19/12/252221912.db2.gz ZPBGYGHIXPKBTG-NXEZZACHSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@@H]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1O ZINC000408093385 252221986 /nfs/dbraw/zinc/22/19/86/252221986.db2.gz BIBMRXBPQHNQEY-SFYZADRCSA-N 0 0 255.274 -1.233 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000408401368 252237366 /nfs/dbraw/zinc/23/73/66/252237366.db2.gz BOTTUNQIMPAWDL-ZJUUUORDSA-N 0 0 293.389 -1.551 10 0 CAAERN CCN(C)S(=O)(=O)NC[C@@H](O)CN1CCOCC1 ZINC000408398451 252237580 /nfs/dbraw/zinc/23/75/80/252237580.db2.gz WRPPJKJYJPPMMG-SNVBAGLBSA-N 0 0 281.378 -1.534 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000408377129 252237753 /nfs/dbraw/zinc/23/77/53/252237753.db2.gz VXOBCZYAEBKEFV-UWVGGRQHSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000408377131 252238716 /nfs/dbraw/zinc/23/87/16/252238716.db2.gz VXOBCZYAEBKEFV-VHSXEESVSA-N 0 0 255.318 -1.353 10 0 CAAERN CN(CC(C)(CO)CO)C(=O)N1CCS(=O)(=O)CC1 ZINC000408394539 252238726 /nfs/dbraw/zinc/23/87/26/252238726.db2.gz JSIIRWGYDYVAPY-UHFFFAOYSA-N 0 0 294.373 -1.241 10 0 CAAERN Cn1c([O-])ncc(C(=O)N2CCO[C@H](C[NH+](C)C)C2)c1=O ZINC000408406560 252239535 /nfs/dbraw/zinc/23/95/35/252239535.db2.gz VAKIPYWDRGVTOR-SECBINFHSA-N 0 0 296.327 -1.112 10 0 CAAERN CN1CCN(CC(=O)N2C[C@H](O)C[C@@H]2CO)CC1=O ZINC000408437799 252239721 /nfs/dbraw/zinc/23/97/21/252239721.db2.gz BXFYETCZGBFITF-NXEZZACHSA-N 0 0 271.317 -2.286 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)C[C@@H](C(N)=O)O1 ZINC000408426367 252239770 /nfs/dbraw/zinc/23/97/70/252239770.db2.gz JVPFSYIKGIRRIH-RGOKHQFPSA-N 0 0 298.343 -1.062 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)C[C@H](C(N)=O)O1 ZINC000408426369 252239789 /nfs/dbraw/zinc/23/97/89/252239789.db2.gz JVPFSYIKGIRRIH-UTINFBMNSA-N 0 0 298.343 -1.062 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCC(=O)N[C@H]2C)C[C@H](C(N)=O)O1 ZINC000408426370 252240029 /nfs/dbraw/zinc/24/00/29/252240029.db2.gz JVPFSYIKGIRRIH-XFWSIPNHSA-N 0 0 298.343 -1.062 10 0 CAAERN CN1CCN(CC(=O)N2C[C@@H](O)C[C@@H]2CO)CC1=O ZINC000408437802 252240038 /nfs/dbraw/zinc/24/00/38/252240038.db2.gz BXFYETCZGBFITF-ZJUUUORDSA-N 0 0 271.317 -2.286 10 0 CAAERN CCN1CCN(C(=O)[C@H](C)N2C[C@@H](O)[C@H](O)C2)CC1 ZINC000408443657 252240601 /nfs/dbraw/zinc/24/06/01/252240601.db2.gz QQICHOGXWDDBFI-QJPTWQEYSA-N 0 0 271.361 -1.424 10 0 CAAERN O=C(CN1C[C@@H](O)[C@H](O)C1)N1CCN(C(=O)C2CC2)CC1 ZINC000408440533 252240933 /nfs/dbraw/zinc/24/09/33/252240933.db2.gz CXOGAGJAGKJFAY-VXGBXAGGSA-N 0 0 297.355 -1.895 10 0 CAAERN CNS(=O)(=O)NCC(=O)N1CCC[C@@H](C)[C@@H]1CO ZINC000408456322 252241509 /nfs/dbraw/zinc/24/15/09/252241509.db2.gz HPJLAHRWCSPLRM-BDAKNGLRSA-N 0 0 279.362 -1.340 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000408439840 252241556 /nfs/dbraw/zinc/24/15/56/252241556.db2.gz VXOBCZYAEBKEFV-NXEZZACHSA-N 0 0 255.318 -1.353 10 0 CAAERN C[C@H](C(=O)NC[C@@H]1CCCO1)N1C[C@@H](O)[C@H](O)C1 ZINC000408445316 252241797 /nfs/dbraw/zinc/24/17/97/252241797.db2.gz YFKFGTXSTYPNAV-LMLFDSFASA-N 0 0 258.318 -1.293 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000408181512 252227368 /nfs/dbraw/zinc/22/73/68/252227368.db2.gz DDUOLXLPCXKILN-JGVFFNPUSA-N 0 0 275.330 -1.727 10 0 CAAERN COCCS(=O)(=O)N1CC(N2CCNC2=O)C1 ZINC000408192648 252227880 /nfs/dbraw/zinc/22/78/80/252227880.db2.gz NLQOAHKVWFLINY-UHFFFAOYSA-N 0 0 263.319 -1.328 10 0 CAAERN C[C@@H]1CN(CCNS(C)(=O)=O)CC[S@]1=O ZINC000408212102 252228237 /nfs/dbraw/zinc/22/82/37/252228237.db2.gz UJOYPUMGFLBTOF-XLKFXECMSA-N 0 0 254.377 -1.012 10 0 CAAERN C[C@@H](O)C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C)C2)CC1 ZINC000408200479 252228407 /nfs/dbraw/zinc/22/84/07/252228407.db2.gz CGIUWNRMLHPNJR-MXWKQRLJSA-N 0 0 297.355 -1.047 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)CC[S@]1=O ZINC000408210695 252228441 /nfs/dbraw/zinc/22/84/41/252228441.db2.gz JVYAGUACVCZUQO-DYBLOJMWSA-N 0 0 273.358 -1.602 10 0 CAAERN C[C@H]1CN(CC(=O)N2CCNC(=O)C2)CC[S@]1=O ZINC000408210697 252228464 /nfs/dbraw/zinc/22/84/64/252228464.db2.gz JVYAGUACVCZUQO-NIVTXAMTSA-N 0 0 273.358 -1.602 10 0 CAAERN C[C@H]1CN(CCNS(C)(=O)=O)CC[S@]1=O ZINC000408212104 252228811 /nfs/dbraw/zinc/22/88/11/252228811.db2.gz UJOYPUMGFLBTOF-RMLUDKJBSA-N 0 0 254.377 -1.012 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)CC[S@@]1=O ZINC000408210694 252228936 /nfs/dbraw/zinc/22/89/36/252228936.db2.gz JVYAGUACVCZUQO-LZVRBXCZSA-N 0 0 273.358 -1.602 10 0 CAAERN CC[C@H]1C[C@H](C(=O)N2CCN(C(=O)CO)CC2)CC(=O)N1 ZINC000408204091 252229097 /nfs/dbraw/zinc/22/90/97/252229097.db2.gz SXGMFMQZNSNBIV-QWRGUYRKSA-N 0 0 297.355 -1.046 10 0 CAAERN C[C@H]1CN(CCNS(C)(=O)=O)CC[S@@]1=O ZINC000408212103 252229148 /nfs/dbraw/zinc/22/91/48/252229148.db2.gz UJOYPUMGFLBTOF-RTHLEPHNSA-N 0 0 254.377 -1.012 10 0 CAAERN CC(=O)NC1CN(C(=O)C2(S(C)(=O)=O)CC2)C1 ZINC000408200356 252229312 /nfs/dbraw/zinc/22/93/12/252229312.db2.gz CBBWDAUIUDDZOC-UHFFFAOYSA-N 0 0 260.315 -1.090 10 0 CAAERN CCS(=O)(=O)N(C)CC(=O)N1CC(=O)N(C)C1 ZINC000408212048 252229445 /nfs/dbraw/zinc/22/94/45/252229445.db2.gz TZKZUUKQKNPZIU-UHFFFAOYSA-N 0 0 263.319 -1.474 10 0 CAAERN CC(=O)NC1CN(C(=O)NC[C@@H]2COCCO2)C1 ZINC000408253755 252229617 /nfs/dbraw/zinc/22/96/17/252229617.db2.gz ARWUALISUKWLHS-SNVBAGLBSA-N 0 0 257.290 -1.068 10 0 CAAERN CNC(=O)N[C@H]1CCN(CC(=O)N2CCOCC2)C1 ZINC000408258478 252229794 /nfs/dbraw/zinc/22/97/94/252229794.db2.gz XLHRXRLFQDBAJX-JTQLQIEISA-N 0 0 270.333 -1.152 10 0 CAAERN CNC(=O)N[C@@H]1CCN(CC(=O)N2CCOCC2)C1 ZINC000408258479 252229979 /nfs/dbraw/zinc/22/99/79/252229979.db2.gz XLHRXRLFQDBAJX-SNVBAGLBSA-N 0 0 270.333 -1.152 10 0 CAAERN C[C@H](NC(=O)[C@@H]1CN(C)CCO1)C(=O)N1CCOCC1 ZINC000408238432 252230154 /nfs/dbraw/zinc/23/01/54/252230154.db2.gz XGLMRNVFRIRGSB-QWRGUYRKSA-N 0 0 285.344 -1.320 10 0 CAAERN CNC(=O)N[C@H]1CCN(CC(=O)N2CCN(C)CC2)C1 ZINC000408257489 252230176 /nfs/dbraw/zinc/23/01/76/252230176.db2.gz QHTRDEHSEWESGX-NSHDSACASA-N 0 0 283.376 -1.236 10 0 CAAERN CNC(=O)NCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21 ZINC000408260210 252230191 /nfs/dbraw/zinc/23/01/91/252230191.db2.gz DGIDDCIWBPGKJU-HTQZYQBOSA-N 0 0 254.290 -1.348 10 0 CAAERN CC(=O)NC1CN(C(=O)N[C@H](C)CS(C)(=O)=O)C1 ZINC000408259081 252230337 /nfs/dbraw/zinc/23/03/37/252230337.db2.gz GACVOPOUTYMNEN-SSDOTTSWSA-N 0 0 277.346 -1.051 10 0 CAAERN Cn1nccc1S(=O)(=O)N[C@@H]1CCCNC1=O ZINC000408236491 252230888 /nfs/dbraw/zinc/23/08/88/252230888.db2.gz INNLCLOAQXNCFR-SSDOTTSWSA-N 0 0 258.303 -1.023 10 0 CAAERN CNC(=O)NC(=O)CN1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000408276223 252231325 /nfs/dbraw/zinc/23/13/25/252231325.db2.gz HGNFYPYKVDKRGI-RNFRBKRXSA-N 0 0 258.278 -1.983 10 0 CAAERN CC[S@@](=O)CC(=O)N1CCN(C(=O)[C@@H](C)O)CC1 ZINC000408273720 252231410 /nfs/dbraw/zinc/23/14/10/252231410.db2.gz SGOPGASOGBOTQP-DYBLOJMWSA-N 0 0 276.358 -1.193 10 0 CAAERN Cn1cc(C[C@@H](O)C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)cn1 ZINC000408269960 252231445 /nfs/dbraw/zinc/23/14/45/252231445.db2.gz MXROCTFVKFIYHJ-YNEHKIRRSA-N 0 0 294.355 -1.135 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCC(=O)N(C)C2)C[C@H](C(N)=O)O1 ZINC000408275553 252231481 /nfs/dbraw/zinc/23/14/81/252231481.db2.gz BAWPOTCHOOBMCS-KXUCPTDWSA-N 0 0 298.343 -1.109 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H](C(N)=O)O1 ZINC000408275865 252231581 /nfs/dbraw/zinc/23/15/81/252231581.db2.gz FGAOQDDBYBHYKK-RKDXNWHRSA-N 0 0 284.316 -2.481 10 0 CAAERN C[C@@H]1CN(C(=O)NC[C@@H]2COCCO2)C[C@H](C(N)=O)O1 ZINC000408275616 252231691 /nfs/dbraw/zinc/23/16/91/252231691.db2.gz BWXCQGFPFMZPES-OPRDCNLKSA-N 0 0 287.316 -1.314 10 0 CAAERN CC[S@@](=O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1 ZINC000408273722 252231757 /nfs/dbraw/zinc/23/17/57/252231757.db2.gz SGOPGASOGBOTQP-NIVTXAMTSA-N 0 0 276.358 -1.193 10 0 CAAERN C[C@@H]1CN(CCNS(C)(=O)=O)C[C@H](C(N)=O)O1 ZINC000408277698 252231815 /nfs/dbraw/zinc/23/18/15/252231815.db2.gz QMVOIURNFPGBIG-HTQZYQBOSA-N 0 0 265.335 -1.890 10 0 CAAERN C[C@@H]1CN(C(=O)NC[C@H]2COCCO2)C[C@@H](C(N)=O)O1 ZINC000408275617 252231886 /nfs/dbraw/zinc/23/18/86/252231886.db2.gz BWXCQGFPFMZPES-UTLUCORTSA-N 0 0 287.316 -1.314 10 0 CAAERN C[C@@H]1CN(C(=O)NC[C@H]2COCCO2)C[C@H](C(N)=O)O1 ZINC000408275615 252231935 /nfs/dbraw/zinc/23/19/35/252231935.db2.gz BWXCQGFPFMZPES-KXUCPTDWSA-N 0 0 287.316 -1.314 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H](C(N)=O)O1 ZINC000408279056 252231949 /nfs/dbraw/zinc/23/19/49/252231949.db2.gz XDTCTADOMGJRQQ-NXEZZACHSA-N 0 0 271.317 -1.580 10 0 CAAERN C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@@H](C(N)=O)O1 ZINC000408275864 252231976 /nfs/dbraw/zinc/23/19/76/252231976.db2.gz FGAOQDDBYBHYKK-BDAKNGLRSA-N 0 0 284.316 -2.481 10 0 CAAERN NS(=O)(=O)N1CCN(C(=O)Cc2cc[nH]n2)CC1 ZINC000408273362 252232001 /nfs/dbraw/zinc/23/20/01/252232001.db2.gz CDFPVWGZXBGGNK-UHFFFAOYSA-N 0 0 273.318 -1.700 10 0 CAAERN Cn1cc(C[C@@H](O)C(=O)N2C[C@H]3OCCN(C)[C@@H]3C2)cn1 ZINC000408269956 252232021 /nfs/dbraw/zinc/23/20/21/252232021.db2.gz MXROCTFVKFIYHJ-JHJVBQTASA-N 0 0 294.355 -1.135 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000408296267 252232874 /nfs/dbraw/zinc/23/28/74/252232874.db2.gz BXPOSFQSGJQAFJ-BDAKNGLRSA-N 0 0 277.346 -1.923 10 0 CAAERN CNS(=O)(=O)CC(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000408296272 252233171 /nfs/dbraw/zinc/23/31/71/252233171.db2.gz BXPOSFQSGJQAFJ-IUCAKERBSA-N 0 0 277.346 -1.923 10 0 CAAERN CCn1nccc1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408290545 252233423 /nfs/dbraw/zinc/23/34/23/252233423.db2.gz QATZBOKQNDHZSP-QMMMGPOBSA-N 0 0 288.329 -1.222 10 0 CAAERN CCNC(=O)NC(=O)CN1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000408295738 252233461 /nfs/dbraw/zinc/23/34/61/252233461.db2.gz WJXPMHQEMXEXTF-UWVGGRQHSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NCCNS(C)(=O)=O ZINC000408288113 252233478 /nfs/dbraw/zinc/23/34/78/252233478.db2.gz VNXDTNXCOCBNJL-MRVPVSSYSA-N 0 0 292.361 -1.544 10 0 CAAERN CCn1nccc1S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000408290543 252233537 /nfs/dbraw/zinc/23/35/37/252233537.db2.gz QATZBOKQNDHZSP-MRVPVSSYSA-N 0 0 288.329 -1.222 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)NC[C@H]1CC[C@@H](C(N)=O)O1 ZINC000408285640 252233546 /nfs/dbraw/zinc/23/35/46/252233546.db2.gz HCYVBWPALRDHTH-BBBLOLIVSA-N 0 0 298.343 -1.061 10 0 CAAERN CNS(=O)(=O)CC(=O)N1CCCNC(=O)[C@H]1C ZINC000408294994 252233567 /nfs/dbraw/zinc/23/35/67/252233567.db2.gz QSJDMBKQOFUBKS-SSDOTTSWSA-N 0 0 263.319 -1.727 10 0 CAAERN CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000408355856 252234469 /nfs/dbraw/zinc/23/44/69/252234469.db2.gz CCEPCBIHVKPGKW-BDAKNGLRSA-N 0 0 289.357 -1.337 10 0 CAAERN C[C@H](C(=O)N(C)C)S(=O)(=O)N1CC(CC(N)=O)C1 ZINC000408339170 252234889 /nfs/dbraw/zinc/23/48/89/252234889.db2.gz OEKBRXDKDRZVRT-SSDOTTSWSA-N 0 0 277.346 -1.400 10 0 CAAERN CN(C[C@H](O)CO)C(=O)[C@@H]1OC[C@@H]2COCC[C@@H]12 ZINC000408354563 252235019 /nfs/dbraw/zinc/23/50/19/252235019.db2.gz LPAGRCQKPSLFLX-UKKRHICBSA-N 0 0 259.302 -1.151 10 0 CAAERN C[C@H](NC(=O)N1C[C@@H](C)O[C@@H](C(N)=O)C1)C(=O)N(C)C ZINC000408339685 252235070 /nfs/dbraw/zinc/23/50/70/252235070.db2.gz RCLFABMYORPZRC-HRDYMLBCSA-N 0 0 286.332 -1.253 10 0 CAAERN CNC(=O)[C@H](CO)NS(=O)(=O)N1C[C@@H](C)OC[C@H]1C ZINC000408336405 252235098 /nfs/dbraw/zinc/23/50/98/252235098.db2.gz NVAYXJGDHJXKLL-HLTSFMKQSA-N 0 0 295.361 -1.963 10 0 CAAERN COCC(=O)NC1CN(S(=O)(=O)N2CCOCC2)C1 ZINC000408353270 252235354 /nfs/dbraw/zinc/23/53/54/252235354.db2.gz ZYQNNALROMKCIQ-UHFFFAOYSA-N 0 0 293.345 -1.990 10 0 CAAERN COCC(=O)NC1CN(C(=O)N2CCOCC2)C1 ZINC000408351996 252235383 /nfs/dbraw/zinc/23/53/83/252235383.db2.gz KZEROPBMKHWLSS-UHFFFAOYSA-N 0 0 257.290 -1.115 10 0 CAAERN CCN1CN(C(=O)CN(C)S(=O)(=O)CC)CC1=O ZINC000408345449 252235459 /nfs/dbraw/zinc/23/54/59/252235459.db2.gz BASRDWSMLMCAMB-UHFFFAOYSA-N 0 0 277.346 -1.084 10 0 CAAERN CC(=O)N[C@@H]1CCCN(C(=O)CN2CCO[C@@H](CO)C2)C1 ZINC000408323446 252235483 /nfs/dbraw/zinc/23/54/83/252235483.db2.gz YSDGVTQTANISBT-CHWSQXEVSA-N 0 0 299.371 -1.193 10 0 CAAERN CN1C[C@H](NC(=O)N2CCO[C@@H](CO)C2)CC1=O ZINC000408357937 252235613 /nfs/dbraw/zinc/23/56/13/252235613.db2.gz YXODXPFAWRYPQR-RKDXNWHRSA-N 0 0 257.290 -1.380 10 0 CAAERN CCCNS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000408362927 252236116 /nfs/dbraw/zinc/23/61/16/252236116.db2.gz SBAMDWMGBUTHMI-ZETCQYMHSA-N 0 0 251.308 -1.583 10 0 CAAERN CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](CO)C1 ZINC000408371325 252236224 /nfs/dbraw/zinc/23/62/24/252236224.db2.gz AWUJYXYOYSBUIB-NXEZZACHSA-N 0 0 294.373 -1.220 10 0 CAAERN C[C@@]1(C(=O)N2CCN(CC(N)=O)CC2)CCCNC1=O ZINC000408370907 252236251 /nfs/dbraw/zinc/23/62/51/252236251.db2.gz RHFSAWBATYNYKZ-CYBMUJFWSA-N 0 0 282.344 -1.468 10 0 CAAERN CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](CO)C1 ZINC000408371328 252236416 /nfs/dbraw/zinc/23/64/16/252236416.db2.gz AWUJYXYOYSBUIB-ZJUUUORDSA-N 0 0 294.373 -1.220 10 0 CAAERN CO[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1OC ZINC000408357023 252236863 /nfs/dbraw/zinc/23/68/63/252236863.db2.gz IKSVZTOGYHBGGP-RKDXNWHRSA-N 0 0 280.346 -1.250 10 0 CAAERN CO[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@@H]1OC ZINC000408357022 252237034 /nfs/dbraw/zinc/23/70/34/252237034.db2.gz IKSVZTOGYHBGGP-IUCAKERBSA-N 0 0 280.346 -1.250 10 0 CAAERN C[C@](O)(CO)CNC(=O)[C@@H]1OC[C@H]2COCC[C@H]21 ZINC000408359825 252237106 /nfs/dbraw/zinc/23/71/06/252237106.db2.gz PKCFOOCPIYLTHD-DNRKLUKYSA-N 0 0 259.302 -1.103 10 0 CAAERN CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408477263 252243361 /nfs/dbraw/zinc/24/33/61/252243361.db2.gz FEGZTQIIQPQHAQ-MRVPVSSYSA-N 0 0 277.346 -1.208 10 0 CAAERN COCCN1C[C@@H](C(=O)N[C@H]2CCC(=O)NC2)CC1=O ZINC000110906028 532992664 /nfs/dbraw/zinc/99/26/64/532992664.db2.gz DCBHABREUIDIRH-UWVGGRQHSA-N 0 0 283.328 -1.124 10 0 CAAERN COCCN1C[C@@H](C(=O)N[C@@H]2CCC(=O)NC2)CC1=O ZINC000110906021 532990785 /nfs/dbraw/zinc/99/07/85/532990785.db2.gz DCBHABREUIDIRH-VHSXEESVSA-N 0 0 283.328 -1.124 10 0 CAAERN COCC(=O)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370837 533059341 /nfs/dbraw/zinc/05/93/41/533059341.db2.gz COZRKDSZKHRGMB-JTQLQIEISA-N 0 0 271.317 -1.708 10 0 CAAERN COC(=O)[C@@H]1C[C@H]1C(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178609330 533071332 /nfs/dbraw/zinc/07/13/32/533071332.db2.gz FQBMUKZUKXQOPO-GMTAPVOTSA-N 0 0 267.329 -1.089 10 0 CAAERN C[C@@H](NC(=O)CN1CCCN(C)C(=O)C1)C(=O)N(C)C ZINC000191116562 533074265 /nfs/dbraw/zinc/07/42/65/533074265.db2.gz UFVARYJAVYLHNQ-SNVBAGLBSA-N 0 0 284.360 -1.257 10 0 CAAERN Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000104895899 256701287 /nfs/dbraw/zinc/70/12/87/256701287.db2.gz WJNGQIYEQLPJMN-LEIICMHDSA-N 0 0 282.256 -2.259 10 0 CAAERN Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000105169787 256701295 /nfs/dbraw/zinc/70/12/95/256701295.db2.gz RDPUKVRQKWBSPK-RSWFSCQZSA-N 0 0 257.246 -2.722 10 0 CAAERN NN=c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2[nH]1 ZINC000105043122 256701323 /nfs/dbraw/zinc/70/13/23/256701323.db2.gz BAYFDGKAUSOEIS-FTWQFJAYSA-N 0 0 297.275 -2.694 10 0 CAAERN CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000005719585 256746728 /nfs/dbraw/zinc/74/67/28/256746728.db2.gz WVGPGNPCZPYCLK-IQEPQDSISA-N 0 0 295.299 -1.496 10 0 CAAERN CS(=O)(=O)NC[C@@H]1C[C@@H](F)CN1CC(N)=O ZINC000384346351 256846206 /nfs/dbraw/zinc/84/62/06/256846206.db2.gz ZFCPXYLUEPQVDF-RQJHMYQMSA-N 0 0 253.299 -1.567 10 0 CAAERN Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1 ZINC000001635895 169730500 /nfs/dbraw/zinc/73/05/00/169730500.db2.gz DXNPMWVLIOKPNO-RFZPGFLSSA-N 0 0 253.218 -1.434 10 0 CAAERN CO[C@H]1C[C@H](CO)N(C(=O)CN(C)S(C)(=O)=O)C1 ZINC000345462929 533298125 /nfs/dbraw/zinc/29/81/25/533298125.db2.gz CHNGNSQAIWBQDZ-BDAKNGLRSA-N 0 0 280.346 -1.514 10 0 CAAERN COC(=O)[C@H](O)CNS(=O)(=O)N(C)C(C)C ZINC000226552494 533363504 /nfs/dbraw/zinc/36/35/04/533363504.db2.gz RIYYQXAHAIAFGM-SSDOTTSWSA-N 0 0 254.308 -1.305 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CCN(CCO)[C@@H](C)C1 ZINC000428159774 533324173 /nfs/dbraw/zinc/32/41/73/533324173.db2.gz CHGRXDPCDAPDQF-DTWKUNHWSA-N 0 0 258.322 -1.432 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246930611 533324270 /nfs/dbraw/zinc/32/42/70/533324270.db2.gz ZHOBURZKRCDVBX-LPEHRKFASA-N 0 0 272.349 -1.043 10 0 CAAERN C[C@@H](NC(N)=O)C(=O)N1CCN(CCO)[C@H](C)C1 ZINC000428159779 533324521 /nfs/dbraw/zinc/32/45/21/533324521.db2.gz CHGRXDPCDAPDQF-RKDXNWHRSA-N 0 0 258.322 -1.432 10 0 CAAERN CS(=O)(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370491 533393021 /nfs/dbraw/zinc/39/30/21/533393021.db2.gz BQIQPUACFKSVQT-SECBINFHSA-N 0 0 277.346 -1.921 10 0 CAAERN COC(=O)CCN(C)S(=O)(=O)N[C@@H]1CCCNC1=O ZINC000088772068 533409115 /nfs/dbraw/zinc/40/91/15/533409115.db2.gz AJMHYJYATALJFU-MRVPVSSYSA-N 0 0 293.345 -1.406 10 0 CAAERN CO[C@@H]1COC[C@@H]1NC(=O)N[C@H]1COC[C@H]1n1ccnn1 ZINC000333585867 533520808 /nfs/dbraw/zinc/52/08/08/533520808.db2.gz OMECOBWVQZYDAX-UKKRHICBSA-N 0 0 297.315 -1.069 10 0 CAAERN COC(=O)[C@H]1C[C@@H]1C(=O)NCCCc1nc(=O)[nH][nH]1 ZINC000176271484 533544596 /nfs/dbraw/zinc/54/45/96/533544596.db2.gz XGVAMLAVFVIYLF-BQBZGAKWSA-N 0 0 268.273 -1.044 10 0 CAAERN COC(=O)[C@H]1C[C@H]1C(=O)NCCCc1nc(=O)[nH][nH]1 ZINC000176271510 533553985 /nfs/dbraw/zinc/55/39/85/533553985.db2.gz XGVAMLAVFVIYLF-RQJHMYQMSA-N 0 0 268.273 -1.044 10 0 CAAERN CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000575124647 335069800 /nfs/dbraw/zinc/06/98/00/335069800.db2.gz ZQKFRTNUONNUBH-MVCUBJFGSA-N 0 0 263.290 -1.643 10 0 CAAERN CO[C@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@@H]1OC ZINC000408360435 286072867 /nfs/dbraw/zinc/07/28/67/286072867.db2.gz UITWDJRDAKJSFO-UWVGGRQHSA-N 0 0 271.317 -1.710 10 0 CAAERN O[C@@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H]1O ZINC000065739533 304838722 /nfs/dbraw/zinc/83/87/22/304838722.db2.gz SOONKKMMJCQOLI-IZOAKFFESA-N 0 0 260.286 -1.112 10 0 in-vitro CAAERN C[C@@]1(O)[C@H](n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1O ZINC000026404737 297926203 /nfs/dbraw/zinc/92/62/03/297926203.db2.gz PPUDLEUZKVJXSZ-FDDSLVSWSA-N 0 0 257.246 -2.173 10 0 in-vitro CAAERN COC(=O)[C@H]1COCCN1C(=O)[C@@H]1COCCN1C ZINC000408052706 409371689 /nfs/dbraw/zinc/37/16/89/409371689.db2.gz MBIPIMFKWLRGIG-VHSXEESVSA-N 0 0 272.301 -1.283 10 0 CAAERN C[C@@H]1CN(C(=O)C(C)(C)NS(C)(=O)=O)C[C@H]1C(N)=O ZINC000408055277 409371751 /nfs/dbraw/zinc/37/17/51/409371751.db2.gz SDXJMPWCDPLQRH-HTQZYQBOSA-N 0 0 291.373 -1.106 10 0 CAAERN C[C@@H](C[NH+]1CCOCC1)C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000408057142 409372116 /nfs/dbraw/zinc/37/21/16/409372116.db2.gz QDKJHDMCPXMIJR-FZMZJTMJSA-N 0 0 299.371 -1.207 10 0 CAAERN COC(=O)[C@@H]1COCCN1C(=O)[C@@H]1COCCN1C ZINC000408052704 409372681 /nfs/dbraw/zinc/37/26/81/409372681.db2.gz MBIPIMFKWLRGIG-UWVGGRQHSA-N 0 0 272.301 -1.283 10 0 CAAERN C[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C(N)=O ZINC000408055986 409373044 /nfs/dbraw/zinc/37/30/44/409373044.db2.gz ZJUJNKMLIBPXKC-HTQZYQBOSA-N 0 0 277.346 -1.542 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2CCC(=O)N2C)[C@@H]1C(N)=O ZINC000408064800 409376173 /nfs/dbraw/zinc/37/61/73/409376173.db2.gz XVMSALWRCJTVIE-WEDXCCLWSA-N 0 0 269.301 -1.292 10 0 CAAERN Nc1cc([C@H]2COCCCN2S(N)(=O)=O)[nH]n1 ZINC000616646093 409400528 /nfs/dbraw/zinc/40/05/28/409400528.db2.gz FHLTWDOWCJYCRP-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN C[C@@H]1C(=O)NCCN1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000106561478 409386209 /nfs/dbraw/zinc/38/62/09/409386209.db2.gz WWNBNXVABPZPEZ-NXEZZACHSA-N 0 0 270.333 -1.153 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)[C@H]2CC[C@H](C(N)=O)O2)CC1 ZINC000408159974 409388858 /nfs/dbraw/zinc/38/88/58/409388858.db2.gz HUYHHGPUOCZHRJ-GMTAPVOTSA-N 0 0 285.344 -1.456 10 0 CAAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000662858802 409335938 /nfs/dbraw/zinc/33/59/38/409335938.db2.gz KLZRCSAZBMAYOO-RGOKHQFPSA-N 0 0 292.357 -1.709 10 0 CAAERN O=C1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C[C@@H]1F ZINC000256669344 409341091 /nfs/dbraw/zinc/34/10/91/409341091.db2.gz GSMVBLWSOUYVDG-UXTLFEIASA-N 0 0 264.209 -2.685 10 0 CAAERN CN(CCO)CC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O ZINC000091526522 409342254 /nfs/dbraw/zinc/34/22/54/409342254.db2.gz KJAZUOUEJHXBJZ-PHIMTYICSA-N 0 0 272.345 -1.355 10 0 CAAERN [NH3+][C@@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O ZINC000257487053 409346885 /nfs/dbraw/zinc/34/68/85/409346885.db2.gz MTDHILKWIRSIHB-FDROIEKHSA-N 0 0 259.236 -3.428 10 0 CAAERN COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CCOC1 ZINC000408229027 409401846 /nfs/dbraw/zinc/40/18/46/409401846.db2.gz LVXKHVPWAIWZRH-DTWKUNHWSA-N 0 0 291.325 -1.179 10 0 CAAERN C[C@H]1OCCN[C@@H]1C(=O)NCCCN(C)S(C)(=O)=O ZINC000647982861 409422454 /nfs/dbraw/zinc/42/24/54/409422454.db2.gz ZEJPXVSUPXSFMH-ZJUUUORDSA-N 0 0 293.389 -1.239 10 0 CAAERN CO[C@H]1C[C@H](CO)N(C(=O)CS(=O)(=O)N(C)C)C1 ZINC000345465049 409425744 /nfs/dbraw/zinc/42/57/44/409425744.db2.gz FYVBXXJDZQBQTM-BDAKNGLRSA-N 0 0 280.346 -1.514 10 0 CAAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H](C)NS(C)(=O)=O)C1 ZINC000345495157 409430869 /nfs/dbraw/zinc/43/08/69/409430869.db2.gz ZFTWCPRYOUDSBS-DJLDLDEBSA-N 0 0 280.346 -1.468 10 0 CAAERN CN1CCCN(CC(=O)N2CCNC2=O)CC1=O ZINC000191134569 409473730 /nfs/dbraw/zinc/47/37/30/409473730.db2.gz ILBTUZPEHKHBRE-UHFFFAOYSA-N 0 0 254.290 -1.298 10 0 CAAERN C[C@@H]1CN(C(=O)N[C@H]2CCC(=O)N[C@H]2C)C[C@@H](C(N)=O)O1 ZINC000408426363 296850205 /nfs/dbraw/zinc/85/02/05/296850205.db2.gz JVPFSYIKGIRRIH-KATARQTJSA-N 0 0 298.343 -1.062 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)N[C@H]2CCOC2)C1 ZINC000336791273 409477481 /nfs/dbraw/zinc/47/74/81/409477481.db2.gz MZMIWQHAPGXDLM-GZMMTYOYSA-N 0 0 257.290 -1.203 10 0 CAAERN CC(C)(C)[C@@H](O)CNC(=O)CN1CCNCC1=O ZINC000646239663 409487314 /nfs/dbraw/zinc/48/73/14/409487314.db2.gz FFGUYIKIGUBMRH-VIFPVBQESA-N 0 0 257.334 -1.059 10 0 CAAERN NS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000646254509 409488254 /nfs/dbraw/zinc/48/82/54/409488254.db2.gz WIGVQCYATJLANP-NKWVEPMBSA-N 0 0 283.300 -1.127 10 0 CAAERN NS(=O)(=O)CCCNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000646426372 409490094 /nfs/dbraw/zinc/49/00/94/409490094.db2.gz DRUZXXIUDZBYST-LURJTMIESA-N 0 0 271.289 -1.222 10 0 CAAERN O=C([C@@H]1CC(=O)NC(=O)N1)N1CCO[C@H](CO)C1 ZINC000386451000 409510153 /nfs/dbraw/zinc/51/01/53/409510153.db2.gz CWRDMTAZYLPEJI-BQBZGAKWSA-N 0 0 257.246 -2.196 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)N[C@H]1CCCC[C@H]1O ZINC000386484074 409510236 /nfs/dbraw/zinc/51/02/36/409510236.db2.gz WPONFJCOOAIUSZ-DTWKUNHWSA-N 0 0 279.362 -1.198 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H]2COC(C)(C)O[C@H]2[C@@H]1O ZINC000044960090 409512459 /nfs/dbraw/zinc/51/24/59/409512459.db2.gz KHSNVBRWHNOPEI-SRQGCSHVSA-N 0 0 261.274 -1.279 10 0 CAAERN C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000039833038 409512482 /nfs/dbraw/zinc/51/24/82/409512482.db2.gz JPIDMRXXNMIVKY-VZFHVOOUSA-N 0 0 277.277 -3.239 10 0 CAAERN CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@@H](O)[C@H]2O)C1 ZINC000096030903 409512576 /nfs/dbraw/zinc/51/25/76/409512576.db2.gz BQXYYDMHMWETRR-AMGFRPDHSA-N 0 0 289.328 -1.708 10 0 CAAERN C[C@H](O)[C@H](O)Oc1cc(O[C@H](O)[C@H](C)O)nc(N)n1 ZINC000584657098 409747160 /nfs/dbraw/zinc/74/71/60/409747160.db2.gz IAFALGAIAGTMII-YSPBZLIWSA-N 0 0 275.261 -1.785 10 0 CAAERN Nc1cc([C@@H]2CN(S(N)(=O)=O)CCCO2)[nH]n1 ZINC000616651221 409748786 /nfs/dbraw/zinc/74/87/86/409748786.db2.gz LXZGTUVYDHYKEM-ZETCQYMHSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@H]2CCN(S(N)(=O)=O)CCO2)[nH]n1 ZINC000616665332 409748804 /nfs/dbraw/zinc/74/88/04/409748804.db2.gz SXUOBNNXILTRBL-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@@H]2CN(S(N)(=O)=O)CCN2)ccn1 ZINC000616635057 409749100 /nfs/dbraw/zinc/74/91/00/409749100.db2.gz KESOROWAVNBARK-QMMMGPOBSA-N 0 0 257.319 -1.186 10 0 CAAERN Nc1cc([C@H]2CCOCCN2S(N)(=O)=O)[nH]n1 ZINC000616661835 409749427 /nfs/dbraw/zinc/74/94/27/409749427.db2.gz ZSEIQBLZOQODIH-SSDOTTSWSA-N 0 0 261.307 -1.041 10 0 CAAERN Nc1cc([C@H]2CN(S(N)(=O)=O)CCN2)ccn1 ZINC000616601988 409749497 /nfs/dbraw/zinc/74/94/97/409749497.db2.gz KESOROWAVNBARK-MRVPVSSYSA-N 0 0 257.319 -1.186 10 0 CAAERN Nc1cc([C@@H]2COCCN(S(N)(=O)=O)C2)[nH]n1 ZINC000616662091 409749770 /nfs/dbraw/zinc/74/97/70/409749770.db2.gz GHGGDJJEKSVGMI-LURJTMIESA-N 0 0 261.307 -1.389 10 0 CAAERN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H]3COC[C@@]32O)c(=O)[nH]1 ZINC000575417797 409751430 /nfs/dbraw/zinc/75/14/30/409751430.db2.gz UFPRRUBSRXSXDT-LMDRRUJSSA-N 0 0 293.283 -1.203 10 0 CAAERN C[C@@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 ZINC000019360600 287126365 /nfs/dbraw/zinc/12/63/65/287126365.db2.gz OBYGAPWKTPDTAS-YUMQZZPRSA-N 0 0 282.300 -2.320 10 0 CAAERN Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000001698808 169744864 /nfs/dbraw/zinc/74/48/64/169744864.db2.gz OAUKGFJQZRGECT-FJFJXFQQSA-N 0 0 268.233 -2.585 10 0 CAAERN C[C@@H]1CC(=O)NCCN1C(=O)C1=NNC(=O)CC1 ZINC000366641755 287198559 /nfs/dbraw/zinc/19/85/59/287198559.db2.gz KBXRPTFUFVJITN-SSDOTTSWSA-N 0 0 252.274 -1.011 10 0 CAAERN Nc1nc2c(ncn2CC[C@H](O)CCO)c(=O)[nH]1 ZINC000003648723 169905987 /nfs/dbraw/zinc/90/59/87/169905987.db2.gz OQAWLTUIWVZUEY-LURJTMIESA-N 0 0 253.262 -1.165 10 0 CAAERN COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000003786445 169912646 /nfs/dbraw/zinc/91/26/46/169912646.db2.gz UQQHOWKTDKKTHO-ICQCTTRCSA-N 0 0 282.256 -1.554 10 0 CAAERN CCC[C@H]([NH2+][C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004795127 170018451 /nfs/dbraw/zinc/01/84/51/170018451.db2.gz CMTXAJGYUSTKLY-FXQIFTODSA-N 0 0 251.304 -1.013 10 0 CAAERN CCC[C@@H]([NH2+][C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004795130 170018495 /nfs/dbraw/zinc/01/84/95/170018495.db2.gz CMTXAJGYUSTKLY-CSMHCCOUSA-N 0 0 251.304 -1.013 10 0 CAAERN O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000004886992 170036355 /nfs/dbraw/zinc/03/63/55/170036355.db2.gz VSGKVJPCJOJUBP-YHMTXAQFSA-N 0 0 283.280 -1.784 10 0 CAAERN O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O)c1ccccc1 ZINC000004886994 170036362 /nfs/dbraw/zinc/03/63/62/170036362.db2.gz VSGKVJPCJOJUBP-KSLZLVKMSA-N 0 0 283.280 -1.784 10 0 CAAERN O=C1CCNC(=O)CNC(=O)CCNC(=O)CN1 ZINC000004899710 170037943 /nfs/dbraw/zinc/03/79/43/170037943.db2.gz SOTAFKYEJRMIOS-UHFFFAOYSA-N 0 0 256.262 -2.755 10 0 CAAERN C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000004899730 170038029 /nfs/dbraw/zinc/03/80/29/170038029.db2.gz IPZQNYYAYVRKKK-FXQIFTODSA-N 0 0 257.290 -1.086 10 0 CAAERN Nc1ncnc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000005103254 170066453 /nfs/dbraw/zinc/06/64/53/170066453.db2.gz SWPYSGBHZQYENP-SRQIZXRXSA-N 0 0 252.234 -1.556 10 0 CAAERN O=C([O-])CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000005134635 170069450 /nfs/dbraw/zinc/06/94/50/170069450.db2.gz LEIKGVHQTKHOLM-IUCAKERBSA-N 0 0 269.301 -1.070 10 0 CAAERN O=C(N[C@H]1C=CS(=O)(=O)C1)N[C@H]1C=CS(=O)(=O)C1 ZINC000005224831 170077312 /nfs/dbraw/zinc/07/73/12/170077312.db2.gz PVQYKTKTVGHCKB-YUMQZZPRSA-N 0 0 292.338 -1.093 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005319990 170085410 /nfs/dbraw/zinc/08/54/10/170085410.db2.gz ZYCQJYPTFJTULD-CXNFULCWSA-N 0 0 267.307 -3.615 10 0 CAAERN CNC(=S)NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005319987 170085448 /nfs/dbraw/zinc/08/54/48/170085448.db2.gz ZYCQJYPTFJTULD-CQOGJGKDSA-N 0 0 267.307 -3.615 10 0 CAAERN CC[C@@H](C[C@@H]1NCC(=O)NC1=O)N1CC(=O)NC(=O)C1 ZINC000005923059 170155716 /nfs/dbraw/zinc/15/57/16/170155716.db2.gz SVZSDPBDFJYHRY-YUMQZZPRSA-N 0 0 282.300 -2.272 10 0 CAAERN Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O ZINC000005941153 170159095 /nfs/dbraw/zinc/15/90/95/170159095.db2.gz UGRNVLGKAGREKS-SQEXRHODSA-N 0 0 265.273 -1.316 10 0 CAAERN COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000005954945 170162004 /nfs/dbraw/zinc/16/20/04/170162004.db2.gz SIXFVXJMCGPTRB-CKIKVBCHSA-N 0 0 286.280 -1.126 10 0 CAAERN NC(=O)c1cn(COC(CO)CO)c2nc(N)[nH]c(=O)c12 ZINC000005973823 170164351 /nfs/dbraw/zinc/16/43/51/170164351.db2.gz QEDNFGWJVDKZAM-UHFFFAOYSA-N 0 0 297.271 -2.267 10 0 CAAERN CS(=O)(=O)C(S(C)(=O)=O)S(C)(=O)=O ZINC000006019430 170169261 /nfs/dbraw/zinc/16/92/61/170169261.db2.gz QYBXIUDBUIUBHS-UHFFFAOYSA-N 0 0 250.319 -1.596 10 0 CAAERN Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000006072377 170174090 /nfs/dbraw/zinc/17/40/90/170174090.db2.gz UVBYMVOUBXYSFV-XUTVFYLZSA-N 0 0 258.230 -2.772 10 0 in-vitro CAAERN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCF ZINC000006090949 170175052 /nfs/dbraw/zinc/17/50/52/170175052.db2.gz QURQCEKLDQAQFI-DJLDLDEBSA-N 0 0 274.248 -1.311 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1Cl ZINC000006091030 170175190 /nfs/dbraw/zinc/17/51/90/170175190.db2.gz NEJVFDJYSZDPCD-UAKXSSHOSA-N 0 0 280.639 -1.221 10 0 CAAERN Nc1nc2c(ncn2C[C@@H](CO)CCO)c(=O)[nH]1 ZINC000006119303 170177289 /nfs/dbraw/zinc/17/72/89/170177289.db2.gz SCBFBAWJWLXVHS-LURJTMIESA-N 0 0 253.262 -1.307 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)COc1ccccc1C(N)=O ZINC000007958012 170309844 /nfs/dbraw/zinc/30/98/44/170309844.db2.gz FUCRHQDCOMVYKN-VIFPVBQESA-N 0 0 296.279 -1.186 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)COc1ccccc1C(N)=O ZINC000007958011 170310133 /nfs/dbraw/zinc/31/01/33/170310133.db2.gz FUCRHQDCOMVYKN-SECBINFHSA-N 0 0 296.279 -1.186 10 0 CAAERN OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000013520851 170557520 /nfs/dbraw/zinc/55/75/20/170557520.db2.gz NEZJDVYDSZTRFS-OOCWMUITSA-N 0 0 256.254 -1.135 10 0 CAAERN O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000015206341 170659384 /nfs/dbraw/zinc/65/93/84/170659384.db2.gz BGOFCVIGEYGEOF-NZEXEKPDSA-N 0 0 284.264 -1.322 10 0 in-vitro CAAERN O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000017046060 170723737 /nfs/dbraw/zinc/72/37/37/170723737.db2.gz VSGKVJPCJOJUBP-UYNYGYNWSA-N 0 0 283.280 -1.784 10 0 in-vitro CAAERN CS(=O)(=O)CC[C@H](N)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000019484266 170811435 /nfs/dbraw/zinc/81/14/35/170811435.db2.gz JRTDCTKPVMXXPG-YUMQZZPRSA-N 0 0 298.386 -1.948 10 0 CAAERN CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](NC(=O)c2ccccc2)[C@@H]1O ZINC000019926165 170929877 /nfs/dbraw/zinc/92/98/77/170929877.db2.gz VWNKBCLRMDAUFW-SSKLVLDBSA-N 0 0 297.307 -1.130 10 0 CAAERN CS(=O)(=O)CC[C@@H](N)C(=O)N1CCC[C@@H]1C(N)=O ZINC000020294843 171135284 /nfs/dbraw/zinc/13/52/84/171135284.db2.gz AWZJISZHDSZBNZ-HTQZYQBOSA-N 0 0 277.346 -1.775 10 0 CAAERN CNC(=O)NC(=O)[C@@H](C)N[C@H]1CCS(=O)(=O)C1 ZINC000020303048 171140340 /nfs/dbraw/zinc/14/03/40/171140340.db2.gz QOTVARRHUFMPOY-RQJHMYQMSA-N 0 0 263.319 -1.393 10 0 CAAERN NNc1nnc(SCC(=O)Nc2nc[nH]n2)n1N ZINC000020921898 171280085 /nfs/dbraw/zinc/28/00/85/171280085.db2.gz XLEPRSAQZHVOCS-UHFFFAOYSA-N 0 0 270.282 -1.874 10 0 CAAERN NNc1nnc(SCC(=O)Nc2nncs2)n1N ZINC000021035824 171292217 /nfs/dbraw/zinc/29/22/17/171292217.db2.gz HXEGXOVXDDRAKG-UHFFFAOYSA-N 0 0 287.334 -1.140 10 0 CAAERN Cn1c2[nH]c(NCC(N)=O)nc2c(=O)n(C)c1=O ZINC000021516785 171313172 /nfs/dbraw/zinc/31/31/72/171313172.db2.gz YTWGXMAITWFFHX-UHFFFAOYSA-N 0 0 252.234 -2.143 10 0 CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Cl ZINC000021999930 171348029 /nfs/dbraw/zinc/34/80/29/171348029.db2.gz LDCUBKKZHSYQTJ-FZGKIIIMSA-N 0 0 278.648 -2.199 10 0 in-vitro CAAERN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Cl ZINC000021999934 171348379 /nfs/dbraw/zinc/34/83/79/171348379.db2.gz LDCUBKKZHSYQTJ-BYPJNBLXSA-N 0 0 278.648 -2.199 10 0 CAAERN O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000022050870 171350473 /nfs/dbraw/zinc/35/04/73/171350473.db2.gz MYEUFSLWFIOAGY-UHFZAUJKSA-N 0 0 284.264 -1.470 10 0 in-vitro CAAERN Nc1nc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1 ZINC000022055449 171351161 /nfs/dbraw/zinc/35/11/61/171351161.db2.gz RBYIXGAYDLAKCC-VIJCPXHPSA-N 0 0 282.256 -2.013 10 0 in-vitro CAAERN C[C@]1(O)[C@H](n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1O ZINC000022062804 171351686 /nfs/dbraw/zinc/35/16/86/171351686.db2.gz PPUDLEUZKVJXSZ-AMCGLFBUSA-N 0 0 257.246 -2.173 10 0 CAAERN CCN1CCN(C(=O)C[C@H]2NCCNC2=O)CC1 ZINC000022213348 171374193 /nfs/dbraw/zinc/37/41/93/171374193.db2.gz FOPBMTKGSBNIHX-SNVBAGLBSA-N 0 0 254.334 -1.371 10 0 CAAERN CC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N ZINC000026376729 171480547 /nfs/dbraw/zinc/48/05/47/171480547.db2.gz BEPDIMUTWCDAIQ-TURQNECASA-N 0 0 285.300 -1.440 10 0 CAAERN COC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC ZINC000028014546 171545190 /nfs/dbraw/zinc/54/51/90/171545190.db2.gz YJFLSZMEOCOFJU-BQBZGAKWSA-N 0 0 290.272 -1.601 10 0 CAAERN Cn1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21 ZINC000032092614 171695856 /nfs/dbraw/zinc/69/58/56/171695856.db2.gz MTJRJNHWOVXLLF-LFAOKBQASA-N 0 0 281.272 -1.901 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(N)=O ZINC000035162499 172022740 /nfs/dbraw/zinc/02/27/40/172022740.db2.gz OMVLDSXPPQLKLT-JGVFFNPUSA-N 0 0 275.305 -1.281 10 0 CAAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000035162511 172022837 /nfs/dbraw/zinc/02/28/37/172022837.db2.gz CTWDZMPEEDFSDR-CSMHCCOUSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)CNC(=O)CCS(=O)(=O)N1CCOCC1 ZINC000035162389 172022887 /nfs/dbraw/zinc/02/28/87/172022887.db2.gz OWPHQBVTZFKKFY-UHFFFAOYSA-N 0 0 294.329 -1.672 10 0 CAAERN CCCn1nc(C(=O)N[C@H](CO)C(=O)OC)ccc1=O ZINC000035162532 172022967 /nfs/dbraw/zinc/02/29/67/172022967.db2.gz LPSKOPYMWANKFW-SECBINFHSA-N 0 0 283.284 -1.083 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(N)=O ZINC000035162498 172022974 /nfs/dbraw/zinc/02/29/74/172022974.db2.gz OMVLDSXPPQLKLT-SFYZADRCSA-N 0 0 275.305 -1.281 10 0 CAAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)N[C@@H](CO)C(=O)OC ZINC000035162512 172023007 /nfs/dbraw/zinc/02/30/07/172023007.db2.gz CTWDZMPEEDFSDR-FXQIFTODSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(N)=O ZINC000035162500 172023031 /nfs/dbraw/zinc/02/30/31/172023031.db2.gz OMVLDSXPPQLKLT-HTQZYQBOSA-N 0 0 275.305 -1.281 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)[C@H]1CCCN(C(C)=O)C1 ZINC000035162765 172023294 /nfs/dbraw/zinc/02/32/94/172023294.db2.gz GGCDOLXJCGMBOC-UWVGGRQHSA-N 0 0 272.301 -1.105 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1ccc(OCC(N)=O)cc1 ZINC000035163988 172025328 /nfs/dbraw/zinc/02/53/28/172025328.db2.gz VIAWVRDPKLKEKM-SNVBAGLBSA-N 0 0 296.279 -1.186 10 0 CAAERN COC(=O)[C@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(C)C ZINC000035175607 172028641 /nfs/dbraw/zinc/02/86/41/172028641.db2.gz PTWJVBMTEQFMOX-SNVBAGLBSA-N 0 0 283.284 -1.081 10 0 CAAERN COC(=O)CN(C)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O ZINC000035176997 172029855 /nfs/dbraw/zinc/02/98/55/172029855.db2.gz CMIKYWACWBICEI-UHFFFAOYSA-N 0 0 283.284 -1.064 10 0 CAAERN COC(=O)[C@@H]1CCCN1C(=O)C=C1CC(=O)NC(=O)N1 ZINC000035178898 172031890 /nfs/dbraw/zinc/03/18/90/172031890.db2.gz SUTYUQCHKMMJGK-QMMMGPOBSA-N 0 0 281.268 -1.230 10 0 CAAERN COC(=O)[C@@H]1CCCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035179023 172032187 /nfs/dbraw/zinc/03/21/87/172032187.db2.gz WGPOVXPMKNLEMZ-ZETCQYMHSA-N 0 0 267.241 -1.159 10 0 CAAERN CC(C)NC(=O)CNc1nn(C)c(=O)n(C)c1=O ZINC000035179457 172032513 /nfs/dbraw/zinc/03/25/13/172032513.db2.gz ZQOWGURAMOPDGV-UHFFFAOYSA-N 0 0 255.278 -1.585 10 0 CAAERN CN(C(=O)C1=NNC(=O)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000035179944 172033201 /nfs/dbraw/zinc/03/32/01/172033201.db2.gz DMCZBUYDPSUQOJ-ZETCQYMHSA-N 0 0 273.314 -1.102 10 0 CAAERN CC(=O)NCCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000035185252 172038508 /nfs/dbraw/zinc/03/85/08/172038508.db2.gz OPWHKEJGIWGVAN-ZETCQYMHSA-N 0 0 263.319 -1.616 10 0 CAAERN O=C(C1=NNC(=O)CC1)N1CCN(CCO)CC1 ZINC000035187852 172042774 /nfs/dbraw/zinc/04/27/74/172042774.db2.gz YQWYYAQWPBBSKU-UHFFFAOYSA-N 0 0 254.290 -1.611 10 0 CAAERN COC(=O)[C@@H](CO)NC(=O)c1nc2nccc(C)n2n1 ZINC000035219555 172060540 /nfs/dbraw/zinc/06/05/40/172060540.db2.gz QHTYZNALHSSZPX-SSDOTTSWSA-N 0 0 279.256 -1.304 10 0 CAAERN COC(=O)[C@H](CO)NC(=O)c1cnc2ccccn2c1=O ZINC000035219587 172060698 /nfs/dbraw/zinc/06/06/98/172060698.db2.gz QPPDTJNKLZFLTF-VIFPVBQESA-N 0 0 291.263 -1.042 10 0 CAAERN CCCS(=O)(=O)N[C@H](C)C(=O)NCC(=O)OC ZINC000035249099 172079300 /nfs/dbraw/zinc/07/93/00/172079300.db2.gz OFPXXCKIMDDYPC-SSDOTTSWSA-N 0 0 266.319 -1.007 10 0 CAAERN Cn1c(=O)ccn(CC(=O)N2CCC[C@H](CO)C2)c1=O ZINC000035248372 172079654 /nfs/dbraw/zinc/07/96/54/172079654.db2.gz AIXIQZCJZOKKFM-JTQLQIEISA-N 0 0 281.312 -1.222 10 0 CAAERN NC(=O)CCS(=O)(=O)CCSC[C@@H]([NH3+])C(=O)[O-] ZINC000035296312 172108739 /nfs/dbraw/zinc/10/87/39/172108739.db2.gz GUEBWSMPNRNNRI-ZCFIWIBFSA-N 0 0 284.359 -1.578 10 0 CAAERN NC(=O)[C@H]1CCCN(C(=O)CSC[C@@H]([NH3+])C(=O)[O-])C1 ZINC000035296441 172108875 /nfs/dbraw/zinc/10/88/75/172108875.db2.gz JOFNTZLSBHEEHE-JGVFFNPUSA-N 0 0 289.357 -1.145 10 0 CAAERN C[C@@]1(NC(=O)C[NH2+]CCC(=O)[O-])CCS(=O)(=O)C1 ZINC000035385948 172168161 /nfs/dbraw/zinc/16/81/61/172168161.db2.gz LYEPCBVZGIGVAH-SNVBAGLBSA-N 0 0 278.330 -1.256 10 0 CAAERN C[C@@H]([NH2+]CC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)[O-] ZINC000035387787 172169320 /nfs/dbraw/zinc/16/93/20/172169320.db2.gz AFFRCUGTRWTOCN-MRVPVSSYSA-N 0 0 293.345 -1.847 10 0 CAAERN C[C@@H]([NH2+]CC(=O)N1CCC[C@H](C(N)=O)C1)C(=O)[O-] ZINC000035388614 172171581 /nfs/dbraw/zinc/17/15/81/172171581.db2.gz DUZJEMRZOIZKIV-SFYZADRCSA-N 0 0 257.290 -1.227 10 0 CAAERN CC(=O)NCCNC(=O)C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000035391465 172175206 /nfs/dbraw/zinc/17/52/06/172175206.db2.gz PNKVGTHSCOQPBE-JTQLQIEISA-N 0 0 259.306 -1.063 10 0 CAAERN COCCNC(=O)NC(=O)C[NH2+]CCCC(=O)[O-] ZINC000035422606 172191188 /nfs/dbraw/zinc/19/11/88/172191188.db2.gz CHWCPCCKCUUNNH-UHFFFAOYSA-N 0 0 261.278 -1.087 10 0 CAAERN Cn1cc(S(=O)(=O)NCCCO)c(=O)n(C)c1=O ZINC000035609716 172294951 /nfs/dbraw/zinc/29/49/51/172294951.db2.gz ZKKKMSVUQJJJDG-UHFFFAOYSA-N 0 0 277.302 -2.255 10 0 CAAERN Cn1cc(S(=O)(=O)NCCCO)cc1C(N)=O ZINC000035609770 172295167 /nfs/dbraw/zinc/29/51/67/172295167.db2.gz BOINCOKBUUTWII-UHFFFAOYSA-N 0 0 261.303 -1.215 10 0 CAAERN Nc1cnn(CC(=O)N2CCN(CCO)CC2)c1 ZINC000035609498 172295203 /nfs/dbraw/zinc/29/52/03/172295203.db2.gz OVTNTSBNDREIFH-UHFFFAOYSA-N 0 0 253.306 -1.398 10 0 CAAERN CC[C@H](CO)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035610137 172295918 /nfs/dbraw/zinc/29/59/18/172295918.db2.gz PPWFJFGBJIJGOA-SFYZADRCSA-N 0 0 271.360 -1.136 10 0 CAAERN C[C@@H](CO)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035610985 172296870 /nfs/dbraw/zinc/29/68/70/172296870.db2.gz KDEPLKIIDMALEZ-BQBZGAKWSA-N 0 0 257.333 -1.526 10 0 CAAERN C[C@@H](O)CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035611301 172297456 /nfs/dbraw/zinc/29/74/56/172297456.db2.gz VUZLCSZROQCVHU-RQJHMYQMSA-N 0 0 257.333 -1.526 10 0 CAAERN C[C@H](O)CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035611298 172297612 /nfs/dbraw/zinc/29/76/12/172297612.db2.gz VUZLCSZROQCVHU-NKWVEPMBSA-N 0 0 257.333 -1.526 10 0 CAAERN C[C@@H](O)CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035611299 172297865 /nfs/dbraw/zinc/29/78/65/172297865.db2.gz VUZLCSZROQCVHU-RNFRBKRXSA-N 0 0 257.333 -1.526 10 0 CAAERN O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](O)C1 ZINC000035612496 172298881 /nfs/dbraw/zinc/29/88/81/172298881.db2.gz UIRWPAVVWMQOQZ-RKDXNWHRSA-N 0 0 283.371 -1.040 10 0 CAAERN O=c1[nH]cc(S(=O)(=O)N2CCC[C@H](O)C2)c(=O)[nH]1 ZINC000035623595 172304458 /nfs/dbraw/zinc/30/44/58/172304458.db2.gz XFMGGIVXSVPKEJ-LURJTMIESA-N 0 0 275.286 -1.791 10 0 CAAERN CC(C)NC(=O)CNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000035661123 172338749 /nfs/dbraw/zinc/33/87/49/172338749.db2.gz DXERPVFVNNZSRU-QMMMGPOBSA-N 0 0 279.362 -1.611 10 0 CAAERN CCCNC(=O)CNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000035663399 172341978 /nfs/dbraw/zinc/34/19/78/172341978.db2.gz DJEIXGPZBJFLSJ-MRVPVSSYSA-N 0 0 279.362 -1.609 10 0 CAAERN CCCNC(=O)CNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000035663400 172342165 /nfs/dbraw/zinc/34/21/65/172342165.db2.gz DJEIXGPZBJFLSJ-QMMMGPOBSA-N 0 0 279.362 -1.609 10 0 CAAERN CC(=O)NCCC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035679940 172350149 /nfs/dbraw/zinc/35/01/49/172350149.db2.gz GNQJTYQMHFGXGW-UHFFFAOYSA-N 0 0 257.290 -1.259 10 0 CAAERN CCOC(=O)NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680537 172351027 /nfs/dbraw/zinc/35/10/27/172351027.db2.gz KJXXFYKZSWNCKN-UHFFFAOYSA-N 0 0 273.289 -1.039 10 0 CAAERN NC(=O)CSCCC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680065 172351589 /nfs/dbraw/zinc/35/15/89/172351589.db2.gz YBXBSSWNJGCYSA-UHFFFAOYSA-N 0 0 289.357 -1.176 10 0 CAAERN O=C([O-])C[NH+]1CCN(CCN2C(=O)CCC2=O)CC1 ZINC000035680553 172351642 /nfs/dbraw/zinc/35/16/42/172351642.db2.gz USBCEBHMYYKKLX-UHFFFAOYSA-N 0 0 269.301 -1.162 10 0 CAAERN C[C@H](C(=O)NC(N)=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680760 172352211 /nfs/dbraw/zinc/35/22/11/172352211.db2.gz OYXMFAAYMNIHMT-SSDOTTSWSA-N 0 0 258.278 -1.728 10 0 CAAERN C[C@@H](C(=O)NC(N)=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680759 172352266 /nfs/dbraw/zinc/35/22/66/172352266.db2.gz OYXMFAAYMNIHMT-ZETCQYMHSA-N 0 0 258.278 -1.728 10 0 CAAERN COCCNC(=O)[C@@H](C)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680780 172352478 /nfs/dbraw/zinc/35/24/78/172352478.db2.gz PROQJTBZXFZQFN-SNVBAGLBSA-N 0 0 273.333 -1.160 10 0 CAAERN CC(=O)NCC(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035686939 172353972 /nfs/dbraw/zinc/35/39/72/172353972.db2.gz DHSYKSIKSHBEOS-UHFFFAOYSA-N 0 0 257.290 -1.259 10 0 CAAERN O=C([O-])CC[NH+]1CCN(C(=O)Cn2cnnn2)CC1 ZINC000035686933 172354298 /nfs/dbraw/zinc/35/42/98/172354298.db2.gz PEVSOPZFSLTFIK-UHFFFAOYSA-N 0 0 268.277 -1.708 10 0 CAAERN C[C@H](Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O)C(N)=O ZINC000035795724 172420078 /nfs/dbraw/zinc/42/00/78/172420078.db2.gz GDMBRHMJOZNMED-BYPYZUCNSA-N 0 0 266.261 -1.754 10 0 CAAERN NC(=S)CNC(=O)C(=O)N1CCC[C@H](CO)C1 ZINC000036227734 172524714 /nfs/dbraw/zinc/52/47/14/172524714.db2.gz WWMZPDGBBSUTFI-ZETCQYMHSA-N 0 0 259.331 -1.380 10 0 CAAERN Nc1cc(F)ccc1S(=O)(=O)NCCS(N)(=O)=O ZINC000036744623 172672213 /nfs/dbraw/zinc/67/22/13/172672213.db2.gz CEMWZEUEMGHOSU-UHFFFAOYSA-N 0 0 297.333 -1.025 10 0 CAAERN Nc1cccc(S(=O)(=O)NCCS(N)(=O)=O)c1 ZINC000036744629 172672349 /nfs/dbraw/zinc/67/23/49/172672349.db2.gz RGXYCRLLNLPHCN-UHFFFAOYSA-N 0 0 279.343 -1.164 10 0 CAAERN CCCS(=O)(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)OC ZINC000036816498 172730075 /nfs/dbraw/zinc/73/00/75/172730075.db2.gz ABAIUGFCSZALRT-HTQZYQBOSA-N 0 0 296.345 -1.646 10 0 CAAERN NC(=S)CNC(=O)C(=O)NCCCN1CCOCC1 ZINC000037244664 173059511 /nfs/dbraw/zinc/05/95/11/173059511.db2.gz QIWMDCGCEXSTBZ-UHFFFAOYSA-N 0 0 288.373 -1.773 10 0 CAAERN CNC(=O)CN(C)CC(=O)N(C)CCC(N)=S ZINC000037270873 173082148 /nfs/dbraw/zinc/08/21/48/173082148.db2.gz RQCOPGYQFMNILM-UHFFFAOYSA-N 0 0 260.363 -1.201 10 0 CAAERN CN(C)C(=O)CN(C)C(=O)[C@@H](N)CCS(C)(=O)=O ZINC000037271623 173083053 /nfs/dbraw/zinc/08/30/53/173083053.db2.gz WASLWBBXQLGSMS-QMMMGPOBSA-N 0 0 279.362 -1.705 10 0 CAAERN CN(C)C(=O)CN(C)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000037271621 173083059 /nfs/dbraw/zinc/08/30/59/173083059.db2.gz WASLWBBXQLGSMS-MRVPVSSYSA-N 0 0 279.362 -1.705 10 0 CAAERN CNC(=O)CN(C)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000037271535 173083069 /nfs/dbraw/zinc/08/30/69/173083069.db2.gz XRKDJGWIBAYOCL-SSDOTTSWSA-N 0 0 265.335 -2.047 10 0 CAAERN CN(C)C(=O)CN(C)C(=O)C(=O)NCC(N)=S ZINC000037271723 173083807 /nfs/dbraw/zinc/08/38/07/173083807.db2.gz ARNAVBPFFCIBTC-UHFFFAOYSA-N 0 0 260.319 -2.065 10 0 CAAERN NC(=O)[C@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037558561 173269415 /nfs/dbraw/zinc/26/94/15/173269415.db2.gz KCVLEVIJYTUEJE-RXMQYKEDSA-N 0 0 259.291 -1.370 10 0 CAAERN Nc1n[nH]cc1S(=O)(=O)N1CCN(CCO)CC1 ZINC000037559110 173269578 /nfs/dbraw/zinc/26/95/78/173269578.db2.gz MVIJAXWXJKDQPA-UHFFFAOYSA-N 0 0 275.334 -1.710 10 0 CAAERN CCn1cc(S(=O)(=O)N(C)CC(N)=O)c(N)n1 ZINC000037559007 173269624 /nfs/dbraw/zinc/26/96/24/173269624.db2.gz XIWRTPDYNMPMBK-UHFFFAOYSA-N 0 0 261.307 -1.409 10 0 CAAERN CNC(=O)CN(C)S(=O)(=O)c1cn(C)nc1N ZINC000037559010 173269654 /nfs/dbraw/zinc/26/96/54/173269654.db2.gz OPUWLXWUWOUMQE-UHFFFAOYSA-N 0 0 261.307 -1.631 10 0 CAAERN CN(C)C(=O)CNS(=O)(=O)c1cn(C)nc1N ZINC000037558930 173269788 /nfs/dbraw/zinc/26/97/88/173269788.db2.gz GXZGAJJPOZIWJC-UHFFFAOYSA-N 0 0 261.307 -1.631 10 0 CAAERN CS(=O)(=O)NCCNS(=O)(=O)c1c[nH]nc1N ZINC000037559337 173269949 /nfs/dbraw/zinc/26/99/49/173269949.db2.gz FHDVPAOCEBAWJE-UHFFFAOYSA-N 0 0 283.335 -2.181 10 0 CAAERN C[C@@H](NS(=O)(=O)c1cn(C)nc1N)C(=O)N(C)C ZINC000037559632 173270422 /nfs/dbraw/zinc/27/04/22/173270422.db2.gz LPKHBMHXUVZWSW-ZCFIWIBFSA-N 0 0 275.334 -1.243 10 0 CAAERN Cn1cc(S(=O)(=O)NCCS(C)(=O)=O)c(N)n1 ZINC000037750231 173672976 /nfs/dbraw/zinc/67/29/76/173672976.db2.gz IWXINTNPDKKGBJ-UHFFFAOYSA-N 0 0 282.347 -1.675 10 0 CAAERN C[N@@H+]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C1 ZINC000037758505 173684066 /nfs/dbraw/zinc/68/40/66/173684066.db2.gz VRIYVRCPQSZPDN-YUMQZZPRSA-N 0 0 257.290 -1.227 10 0 CAAERN CC(=O)CC(=O)N1CCN(S(=O)(=O)N(C)C)CC1 ZINC000037839291 173795967 /nfs/dbraw/zinc/79/59/67/173795967.db2.gz FAYXHKMJXQNXTO-UHFFFAOYSA-N 0 0 277.346 -1.084 10 0 CAAERN CN(CCO)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000037898729 173826982 /nfs/dbraw/zinc/82/69/82/173826982.db2.gz MRSNAMPAWMCBOH-UHFFFAOYSA-N 0 0 277.302 -2.303 10 0 CAAERN CS(=O)(=O)CCCNC(=O)[C@@H](N)CC(N)=O ZINC000038048291 174059046 /nfs/dbraw/zinc/05/90/46/174059046.db2.gz VASNTCLNRJRXFS-LURJTMIESA-N 0 0 251.308 -2.260 10 0 CAAERN Cn1cc(S(=O)(=O)NC[C@@H]2COCCO2)c(N)n1 ZINC000038062541 174073875 /nfs/dbraw/zinc/07/38/75/174073875.db2.gz XWDQFOMIFOPJHK-SSDOTTSWSA-N 0 0 276.318 -1.304 10 0 CAAERN NC(=S)CNC(=O)C(=O)NC[C@H]1COCCO1 ZINC000038063038 174074571 /nfs/dbraw/zinc/07/45/71/174074571.db2.gz HTUQWVLZHLLXCR-LURJTMIESA-N 0 0 261.303 -2.080 10 0 CAAERN NC(=O)C[C@@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083657 174093463 /nfs/dbraw/zinc/09/34/63/174093463.db2.gz GSBFDUKUZFAKHG-RNFRBKRXSA-N 0 0 263.319 -2.260 10 0 CAAERN CCCN(CC(=O)NC)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000038101048 174116363 /nfs/dbraw/zinc/11/63/63/174116363.db2.gz WNENZZUSPYIBRN-SECBINFHSA-N 0 0 293.389 -1.267 10 0 CAAERN CCOC(=O)N1CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000038100951 174116498 /nfs/dbraw/zinc/11/64/98/174116498.db2.gz BAZLQYRSIFQIFW-QMMMGPOBSA-N 0 0 272.305 -1.510 10 0 CAAERN NC(=O)C[C@H](N)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101475 174116832 /nfs/dbraw/zinc/11/68/32/174116832.db2.gz SZEPPUYUNIWNKH-LURJTMIESA-N 0 0 279.322 -3.463 10 0 CAAERN NC1=NC(=O)CN1CCCCN1CC(=O)N=C1N ZINC000038647324 174150717 /nfs/dbraw/zinc/15/07/17/174150717.db2.gz HDAJWRXMTWQMJB-UHFFFAOYSA-N 0 0 252.278 -1.920 10 0 CAAERN O=C1CN(CCCCN2CC(=O)NC2=O)C(=O)N1 ZINC000038647489 174150788 /nfs/dbraw/zinc/15/07/88/174150788.db2.gz QVCHURCDMVHMGW-UHFFFAOYSA-N 0 0 254.246 -1.130 10 0 CAAERN CC(=O)Nc1c(N)n(C[C@H](C)O)c(=O)n(C)c1=O ZINC000039125345 174163674 /nfs/dbraw/zinc/16/36/74/174163674.db2.gz GVQXJOANPNOHTQ-YFKPBYRVSA-N 0 0 256.262 -1.532 10 0 CAAERN NC(=O)CC[C@@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-] ZINC000039816781 174173834 /nfs/dbraw/zinc/17/38/34/174173834.db2.gz QPTNELDXWKRIFX-RXMQYKEDSA-N 0 0 260.250 -3.104 10 0 CAAERN CC(C)(C)NS(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000040166326 174198140 /nfs/dbraw/zinc/19/81/40/174198140.db2.gz IXAIBDXTQWHRKC-RNFRBKRXSA-N 0 0 271.360 -1.138 10 0 CAAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N(CCO)CCO ZINC000040166961 174198271 /nfs/dbraw/zinc/19/82/71/174198271.db2.gz WTCCZXWKMCESPE-MRVPVSSYSA-N 0 0 264.303 -1.707 10 0 CAAERN O=CN1CCN(C(=O)N[C@H]2C=CS(=O)(=O)C2)CC1 ZINC000040166477 174198442 /nfs/dbraw/zinc/19/84/42/174198442.db2.gz VMWJAOAMQULSEM-VIFPVBQESA-N 0 0 273.314 -1.219 10 0 CAAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1 ZINC000040166539 174198475 /nfs/dbraw/zinc/19/84/75/174198475.db2.gz NDIGSORJMGTWNO-SFYZADRCSA-N 0 0 294.354 -1.217 10 0 CAAERN O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1CCS(=O)(=O)C1 ZINC000040166543 174198503 /nfs/dbraw/zinc/19/85/03/174198503.db2.gz PKXUMEXGVIJIJG-FXQIFTODSA-N 0 0 294.354 -1.636 10 0 CAAERN O=S1(=O)CC[C@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)C1 ZINC000040177492 174202184 /nfs/dbraw/zinc/20/21/84/174202184.db2.gz CSTVYGDHUAURMO-JHFCWAQUSA-N 0 0 297.329 -3.437 10 0 CAAERN CNC(=O)[C@@H]1CCCN1C(=O)Cn1cnc(N)n1 ZINC000040332896 174240569 /nfs/dbraw/zinc/24/05/69/174240569.db2.gz QEIMMURKJZKOKH-ZETCQYMHSA-N 0 0 252.278 -1.403 10 0 CAAERN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040439665 174262971 /nfs/dbraw/zinc/26/29/71/174262971.db2.gz JZOYFBPIEHCDFV-YUMQZZPRSA-N 0 0 283.288 -1.886 10 0 endogenous,in-man CAAERN C[C@@H]([NH3+])C(=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000040483488 174286803 /nfs/dbraw/zinc/28/68/03/174286803.db2.gz YKZMOLXKXYVNIE-RNFRBKRXSA-N 0 0 264.303 -1.566 10 0 CAAERN CCc1c(C(N)=O)c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000040570409 174338450 /nfs/dbraw/zinc/33/84/50/174338450.db2.gz KTBWHOQALJCNQU-UHFFFAOYSA-N 0 0 277.284 -1.124 10 0 CAAERN Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N ZINC000040576031 174341463 /nfs/dbraw/zinc/34/14/63/174341463.db2.gz LZWSGWMPCIAGIJ-UAKXSSHOSA-N 0 0 258.234 -2.981 10 0 CAAERN C[NH+](C)CCCCNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000041682226 174604613 /nfs/dbraw/zinc/60/46/13/174604613.db2.gz CAQKAWPTGUINGI-QMMMGPOBSA-N 0 0 274.321 -1.044 10 0 CAAERN CCOC(=O)CNC(=O)N(C)CC(=O)NCCOC ZINC000042246715 174664786 /nfs/dbraw/zinc/66/47/86/174664786.db2.gz PBIMUAFHMNRBNQ-UHFFFAOYSA-N 0 0 275.305 -1.047 10 0 CAAERN NC(=O)[C@H]1CCCCN1C(=O)C(=O)NCC(N)=S ZINC000042406500 174712823 /nfs/dbraw/zinc/71/28/23/174712823.db2.gz ZHRUJFHEHKVHAZ-ZCFIWIBFSA-N 0 0 272.330 -1.745 10 0 CAAERN COC[C@H](O)CN(C)C(=O)C=C1CC(=O)NC(=O)N1 ZINC000042502888 174760738 /nfs/dbraw/zinc/76/07/38/174760738.db2.gz CNSIVGMLJOWURG-MRVPVSSYSA-N 0 0 271.273 -1.929 10 0 CAAERN COC[C@@H](O)CN(C)C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000042504151 174762153 /nfs/dbraw/zinc/76/21/53/174762153.db2.gz LXYPUKDANYZBBU-IUCAKERBSA-N 0 0 265.331 -1.113 10 0 CAAERN C[C@H](C(=O)[O-])S(=O)(=O)NCCN1CC[NH+](C)CC1 ZINC000042523238 174774008 /nfs/dbraw/zinc/77/40/08/174774008.db2.gz DTNODFQJIPTRMW-SECBINFHSA-N 0 0 279.362 -1.374 10 0 CAAERN C[C@@H](C(=O)[O-])S(=O)(=O)NCCCN1CC[NH2+]CC1 ZINC000042524000 174774337 /nfs/dbraw/zinc/77/43/37/174774337.db2.gz OUNWMABJARQRSH-VIFPVBQESA-N 0 0 279.362 -1.326 10 0 CAAERN NC(=S)CNC(=O)C(=O)NCCn1cccn1 ZINC000042542631 174785369 /nfs/dbraw/zinc/78/53/69/174785369.db2.gz ODCNIXUJSOAKPH-UHFFFAOYSA-N 0 0 255.303 -1.598 10 0 CAAERN CCCCN(CC(N)=O)C(=O)C(=O)NCC(N)=S ZINC000042692045 174840220 /nfs/dbraw/zinc/84/02/20/174840220.db2.gz RZKCGALAFZZTIM-UHFFFAOYSA-N 0 0 274.346 -1.497 10 0 CAAERN CCOC(=O)CN(C)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000042702468 174846631 /nfs/dbraw/zinc/84/66/31/174846631.db2.gz UBOGLYWBBMZSCW-QMMMGPOBSA-N 0 0 299.370 -1.002 10 0 CAAERN COC(=O)CN(C(=O)CN1C(=O)CNC1=O)C(C)C ZINC000042712237 174852793 /nfs/dbraw/zinc/85/27/93/174852793.db2.gz IVXBLESBOFOMSI-UHFFFAOYSA-N 0 0 271.273 -1.052 10 0 CAAERN COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1 ZINC000044136629 175145880 /nfs/dbraw/zinc/14/58/80/175145880.db2.gz RFJYLFZDYHCYNF-FZGKIIIMSA-N 0 0 259.218 -2.324 10 0 CAAERN C[C@]1(NC(=O)C2=NNC(=O)CC2)CCS(=O)(=O)C1 ZINC000044287136 175159265 /nfs/dbraw/zinc/15/92/65/175159265.db2.gz IVEMMTHIGCDQBX-JTQLQIEISA-N 0 0 273.314 -1.054 10 0 CAAERN Cn1cc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000044608159 175215840 /nfs/dbraw/zinc/21/58/40/175215840.db2.gz UVBYMVOUBXYSFV-KVPKETBZSA-N 0 0 258.230 -2.772 10 0 CAAERN Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 ZINC000044608136 175215973 /nfs/dbraw/zinc/21/59/73/175215973.db2.gz JVOJULURLCZUDE-UTSKPXGSSA-N 0 0 267.245 -1.980 10 0 in-vitro CAAERN Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 ZINC000044608135 175215974 /nfs/dbraw/zinc/21/59/74/175215974.db2.gz JVOJULURLCZUDE-JVZYCSMKSA-N 0 0 267.245 -1.980 10 0 in-vitro CAAERN Cn1cc([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000044608158 175216139 /nfs/dbraw/zinc/21/61/39/175216139.db2.gz UVBYMVOUBXYSFV-CWKFCGSDSA-N 0 0 258.230 -2.772 10 0 CAAERN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000050027871 175506608 /nfs/dbraw/zinc/50/66/08/175506608.db2.gz ZSXJENBJGRHKIG-ZJUUUORDSA-N 0 0 268.269 -1.176 10 0 endogenous,in-man CAAERN C/C(C(=O)[O-])=C(\C)C(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000071165656 176048287 /nfs/dbraw/zinc/04/82/87/176048287.db2.gz GGHIZGHZKJYQCX-HJWRWDBZSA-N 0 0 269.301 -1.045 10 0 CAAERN CCN(C(=O)CN1CC(O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000071214479 176085741 /nfs/dbraw/zinc/08/57/41/176085741.db2.gz ACMROIMZDFMXDS-VIFPVBQESA-N 0 0 276.358 -1.302 10 0 CAAERN CCCn1c(N)c(N2CC(O)C2)c(=O)n(C)c1=O ZINC000071214337 176085866 /nfs/dbraw/zinc/08/58/66/176085866.db2.gz JFBOJKVJBPZFSS-UHFFFAOYSA-N 0 0 254.290 -1.280 10 0 CAAERN [NH3+]C[C@H](O)CN1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000071585258 176211076 /nfs/dbraw/zinc/21/10/76/176211076.db2.gz UWQUGECRXUJZBE-VIFPVBQESA-N 0 0 259.306 -1.685 10 0 CAAERN CC(=O)Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000071617204 176235063 /nfs/dbraw/zinc/23/50/63/176235063.db2.gz NIDVTARKFBZMOT-QQRDMOCMSA-N 0 0 285.256 -2.187 10 0 in-vitro CAAERN C[C@H](C(=O)[O-])N1N=C(C(=O)N2CC[NH2+]CC2)CCC1=O ZINC000073738086 176490010 /nfs/dbraw/zinc/49/00/10/176490010.db2.gz HEFOVYXVROSOSL-MRVPVSSYSA-N 0 0 282.300 -1.130 10 0 CAAERN C[NH+](C)CCN1CCN(CCC(=O)[O-])S1(=O)=O ZINC000076371778 177007857 /nfs/dbraw/zinc/00/78/57/177007857.db2.gz RJYVBRXJBUZRBO-UHFFFAOYSA-N 0 0 265.335 -1.115 10 0 CAAERN CCS(=O)(=O)N(CCO)[C@H]1CCS(=O)(=O)C1 ZINC000076711559 177068185 /nfs/dbraw/zinc/06/81/85/177068185.db2.gz NMOXHEPZYCARJB-QMMMGPOBSA-N 0 0 271.360 -1.183 10 0 CAAERN CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000077271731 177247391 /nfs/dbraw/zinc/24/73/91/177247391.db2.gz XXOSQKWOPXPGQY-WVTGURRWSA-N 0 0 277.317 -1.255 10 0 in-vitro CAAERN CO[C@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O ZINC000077271735 177247611 /nfs/dbraw/zinc/24/76/11/177247611.db2.gz XXOSQKWOPXPGQY-ZHVGPZTNSA-N 0 0 277.317 -1.255 10 0 in-vitro CAAERN O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O ZINC000077273545 177247817 /nfs/dbraw/zinc/24/78/17/177247817.db2.gz VWGJOEJUQXVFPK-UHFFFAOYSA-N 0 0 264.237 -1.147 10 0 in-vitro CAAERN CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000077292259 177250091 /nfs/dbraw/zinc/25/00/91/177250091.db2.gz GLDKHCZSFYJVMF-IGORNWKESA-N 0 0 265.331 -1.317 10 0 in-vitro CAAERN O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000077319489 177252167 /nfs/dbraw/zinc/25/21/67/177252167.db2.gz ZLOIGESWDJYCTF-PXBUCIJWSA-N 0 0 260.271 -1.070 10 0 in-vitro CAAERN C[C@H]1COCCN1CCN1CCN(C(=O)CO)CC1 ZINC000191598310 227061699 /nfs/dbraw/zinc/06/16/99/227061699.db2.gz UVYURBYLPWIURZ-LBPRGKRZSA-N 0 0 271.361 -1.156 10 0 CAAERN O=S(=O)(N[C@@H]1CCc2ncnn2C1)N1CCOCC1 ZINC000329292795 227415941 /nfs/dbraw/zinc/41/59/41/227415941.db2.gz RHKGRBSMWWXNCO-SECBINFHSA-N 0 0 287.345 -1.241 10 0 CAAERN C[C@@H](O)CN1CCN(C(=O)N=c2nc[nH]n2C)CC1 ZINC000333065050 228189117 /nfs/dbraw/zinc/18/91/17/228189117.db2.gz NUOKPHQHENVKTI-SECBINFHSA-N 0 0 268.321 -1.233 10 0 CAAERN CN(C(=O)N[C@@H]1CCC(=O)N(C)C1=O)[C@H]1CCNC1=O ZINC000333393363 228199556 /nfs/dbraw/zinc/19/95/56/228199556.db2.gz MMBNNIAFJKJPKF-SFYZADRCSA-N 0 0 282.300 -1.336 10 0 CAAERN NC(=O)[C@@H]1COCCN1C(=O)CCn1cccn1 ZINC000091779238 230165767 /nfs/dbraw/zinc/16/57/67/230165767.db2.gz SIMHGQVGBVRETF-VIFPVBQESA-N 0 0 252.274 -1.014 10 0 CAAERN COCCN1C[C@H](C(=O)N[C@@H]2CCC(=O)NC2)CC1=O ZINC000110906018 230169123 /nfs/dbraw/zinc/16/91/23/230169123.db2.gz DCBHABREUIDIRH-NXEZZACHSA-N 0 0 283.328 -1.124 10 0 CAAERN O=S(=O)(N1CCOCC1)N1CCO[C@@H](CO)C1 ZINC000168490564 230186530 /nfs/dbraw/zinc/18/65/30/230186530.db2.gz VCTDYJRYSIFNSR-SECBINFHSA-N 0 0 266.319 -1.744 10 0 CAAERN C[C@H]1C[C@H]1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000171066412 230189367 /nfs/dbraw/zinc/18/93/67/230189367.db2.gz WUSHEJOTNCBKAL-JGVFFNPUSA-N 0 0 291.311 -1.042 10 0 CAAERN O=C(CN1CC[C@H](N2CCOCC2)C1)N1CCNC(=O)C1 ZINC000173949668 230189964 /nfs/dbraw/zinc/18/99/64/230189964.db2.gz CTPASWHMSZNZIR-LBPRGKRZSA-N 0 0 296.371 -1.649 10 0 CAAERN O=C(NC[C@@H]1CN2CCN1CC2)[C@H]1CCC(=O)N1 ZINC000178717697 230196340 /nfs/dbraw/zinc/19/63/40/230196340.db2.gz KYKUOVPXXBRZIJ-NXEZZACHSA-N 0 0 252.318 -1.619 10 0 CAAERN O=C(NC[C@H]1CN2CCN1CC2)[C@H]1CCC(=O)N1 ZINC000178717710 230196705 /nfs/dbraw/zinc/19/67/05/230196705.db2.gz KYKUOVPXXBRZIJ-VHSXEESVSA-N 0 0 252.318 -1.619 10 0 CAAERN C[C@@H]1C(=O)NCCCN1CC(=O)N1CCN(C)CC1 ZINC000189268077 230203046 /nfs/dbraw/zinc/20/30/46/230203046.db2.gz QCJNSSYKWCRQJC-LLVKDONJSA-N 0 0 268.361 -1.029 10 0 CAAERN C[C@@H]1C(=O)NCCCN1C(=O)Cn1ccc(=O)n(C)c1=O ZINC000188922467 230203672 /nfs/dbraw/zinc/20/36/72/230203672.db2.gz NNFWLZGSCVCCGT-SECBINFHSA-N 0 0 294.311 -1.716 10 0 CAAERN C[C@@H]1C(=O)NCCCN1Cc1cc(=O)n(C)c(=O)n1C ZINC000189265925 230204212 /nfs/dbraw/zinc/20/42/12/230204212.db2.gz IGEFSAQIBJDWIP-SECBINFHSA-N 0 0 280.328 -1.206 10 0 CAAERN O=S(=O)(N1C[C@@H](F)C[C@@H]1CO)N1CCOCC1 ZINC000444277492 230334769 /nfs/dbraw/zinc/33/47/69/230334769.db2.gz AHEYBYIGLBUJMQ-DTWKUNHWSA-N 0 0 268.310 -1.032 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O ZINC000035636087 278151405 /nfs/dbraw/zinc/15/14/05/278151405.db2.gz YNJNXDFAPWSUSI-JDDHQFAOSA-N 0 0 263.246 -2.507 10 0 CAAERN CC1(C)NC(=O)N(CCN2C[C@@H](O)[C@H](O)C2)C1=O ZINC000232843472 269086907 /nfs/dbraw/zinc/08/69/07/269086907.db2.gz FPZKUQABUYGECN-HTQZYQBOSA-N 0 0 257.290 -1.646 10 0 CAAERN C[C@@H]1NC(=O)CC[C@H]1NS(=O)(=O)N1CCOCC1 ZINC000392926973 269088180 /nfs/dbraw/zinc/08/81/80/269088180.db2.gz MUZMVUKPONNMNN-DTWKUNHWSA-N 0 0 277.346 -1.180 10 0 CAAERN CCN1CCO[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)C1 ZINC000178967952 276206349 /nfs/dbraw/zinc/20/63/49/276206349.db2.gz CGTFGQIONRDUTM-CHWSQXEVSA-N 0 0 282.388 -1.177 10 0 CAAERN CO[C@@H]1C[C@@H](CO)N(CCS(=O)(=O)N(C)C)C1 ZINC000352377066 277305624 /nfs/dbraw/zinc/30/56/24/277305624.db2.gz WOKOOOCRPIBHIO-VHSXEESVSA-N 0 0 266.363 -1.041 10 0 CAAERN CC(=O)N(C)CC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178731260 277965920 /nfs/dbraw/zinc/96/59/20/277965920.db2.gz KGINOKIXFNLGQA-LLVKDONJSA-N 0 0 254.334 -1.419 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N(C)CC(=O)N(C)C)C1 ZINC000408043545 278030790 /nfs/dbraw/zinc/03/07/90/278030790.db2.gz QCLBAYJUDHDJMX-CYBMUJFWSA-N 0 0 285.344 -1.094 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N(C)C[C@H](O)CO)C1 ZINC000408054171 278030801 /nfs/dbraw/zinc/03/08/01/278030801.db2.gz KRHFXJIRAZUPIK-CMPLNLGQSA-N 0 0 274.317 -1.829 10 0 CAAERN CC(=O)N1CCC[C@](O)(C(=O)N2CCNC(=O)C2)C1 ZINC000408040392 278031568 /nfs/dbraw/zinc/03/15/68/278031568.db2.gz BEPSYGYHRZUERS-GFCCVEGCSA-N 0 0 269.301 -1.682 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCNC(=O)[C@@H]1C(C)C ZINC000357576681 278073641 /nfs/dbraw/zinc/07/36/41/278073641.db2.gz CKPXSIIQVSKEAT-WOPDTQHZSA-N 0 0 297.355 -1.049 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@H](COC(C)=O)[C@H](O)[C@H]1O ZINC000306146155 278151528 /nfs/dbraw/zinc/15/15/28/278151528.db2.gz BUOUIFKLABWPRZ-SQQIUAQRSA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)=O ZINC000022046214 278151533 /nfs/dbraw/zinc/15/15/33/278151533.db2.gz YNJNXDFAPWSUSI-SRQGCSHVSA-N 0 0 263.246 -2.507 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O ZINC000090759527 278151579 /nfs/dbraw/zinc/15/15/79/278151579.db2.gz KHSNVBRWHNOPEI-SOYHJAILSA-N 0 0 261.274 -1.279 10 0 CAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000247932537 278151605 /nfs/dbraw/zinc/15/16/05/278151605.db2.gz KHSNVBRWHNOPEI-SQQIUAQRSA-N 0 0 261.274 -1.279 10 0 CAAERN CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]1O ZINC000077291276 278182192 /nfs/dbraw/zinc/18/21/92/278182192.db2.gz IUMAERNNNSJETG-VAPHQMJDSA-N 0 0 263.246 -2.507 10 0 in-vitro CAAERN CC(C)C[C@@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000077292896 279002221 /nfs/dbraw/zinc/00/22/21/279002221.db2.gz ZVFBUGZJZNDPOS-APWOSFEXSA-N 0 0 293.316 -2.123 10 0 in-vitro CAAERN O=C([C@@H]1COCCN1)N1CC[C@@H](N2CCOCC2)C1 ZINC000088372412 280104560 /nfs/dbraw/zinc/10/45/60/280104560.db2.gz YVFTUBQQXMIJBT-NEPJUHHUSA-N 0 0 269.345 -1.092 10 0 CAAERN CC[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000076417924 280230535 /nfs/dbraw/zinc/23/05/35/280230535.db2.gz KBTVGSMUZYJFEM-WDEREUQCSA-N 0 0 296.371 -1.079 10 0 CAAERN CN(C(=O)C1=NNC(=O)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000035179942 281712105 /nfs/dbraw/zinc/71/21/05/281712105.db2.gz DMCZBUYDPSUQOJ-SSDOTTSWSA-N 0 0 273.314 -1.102 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)Cn2cnnn2)C[C@H]1C ZINC000408109484 290093897 /nfs/dbraw/zinc/09/38/97/290093897.db2.gz GLYQYYOVZRUNOB-ZJUUUORDSA-N 0 0 268.321 -1.413 10 0 CAAERN C[C@H]1CC(=O)NCCN1C(=O)C1=NNC(=O)CC1 ZINC000366641756 290322311 /nfs/dbraw/zinc/32/23/11/290322311.db2.gz KBXRPTFUFVJITN-ZETCQYMHSA-N 0 0 252.274 -1.011 10 0 CAAERN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(NC(C)=O)nc1=O ZINC000261338449 294038308 /nfs/dbraw/zinc/03/83/08/294038308.db2.gz CYDFBLGNJUNSCC-WKJUBOCMSA-N 0 0 299.283 -1.533 10 0 CAAERN Cn1cc(N2CCN([C@@H]3CC(=O)N(C)C3=O)CC2=O)cn1 ZINC000175923863 294250479 /nfs/dbraw/zinc/25/04/79/294250479.db2.gz WYPVKFSNEPJIOR-SNVBAGLBSA-N 0 0 291.311 -1.174 10 0 CAAERN CO[C@H](C)CS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000369106188 294288027 /nfs/dbraw/zinc/28/80/27/294288027.db2.gz FRZWIMHWGAZMPA-HTQZYQBOSA-N 0 0 266.319 -1.463 10 0 CAAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000408039073 294600796 /nfs/dbraw/zinc/60/07/96/294600796.db2.gz RXRBODKMSFDOSI-CSMHCCOUSA-N 0 0 255.274 -1.776 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(CC(=O)NC(=O)NC2CC2)C1 ZINC000312389176 295140447 /nfs/dbraw/zinc/14/04/47/295140447.db2.gz CPOGXOBSKVCVBZ-GFCCVEGCSA-N 0 0 284.316 -1.713 10 0 CAAERN NC(=O)[C@H]1COCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000126745886 295158765 /nfs/dbraw/zinc/15/87/65/295158765.db2.gz ATTRCEBGMSWZKH-MRVPVSSYSA-N 0 0 251.242 -1.299 10 0 CAAERN CS(=O)(=O)N1CC2(C1)CN(S(C)(=O)=O)C2 ZINC000095937428 295514018 /nfs/dbraw/zinc/51/40/18/295514018.db2.gz GKXSOXMBYTXKEA-UHFFFAOYSA-N 0 0 254.333 -1.477 10 0 CAAERN C[C@H](C(=O)N1CCO[C@H](C)[C@H]1C(N)=O)N1CCOCC1 ZINC000408065436 298064938 /nfs/dbraw/zinc/06/49/38/298064938.db2.gz OJJIYKHGWWEPQG-MXWKQRLJSA-N 0 0 285.344 -1.192 10 0 CAAERN C[C@H]1CN(S(=O)(=O)NC2(C(N)=O)CC2)[C@@H](C)CO1 ZINC000408384088 300284575 /nfs/dbraw/zinc/28/45/75/300284575.db2.gz CXGGUSJUCYYCKG-YUMQZZPRSA-N 0 0 277.346 -1.052 10 0 CAAERN C[C@H]1COCCN1CCN1CCOC[C@@H]1C(N)=O ZINC000191604792 300345384 /nfs/dbraw/zinc/34/53/84/300345384.db2.gz XFXCXXATPLRANZ-WDEREUQCSA-N 0 0 257.334 -1.107 10 0 CAAERN C[C@]1(C(=O)N2CCN(CC(N)=O)CC2)CCCNC1=O ZINC000408370908 300751104 /nfs/dbraw/zinc/75/11/04/300751104.db2.gz RHFSAWBATYNYKZ-ZDUSSCGKSA-N 0 0 282.344 -1.468 10 0 CAAERN C[C@]1(F)[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000301054879 300818227 /nfs/dbraw/zinc/81/82/27/300818227.db2.gz NYPIRLYMDJMKGW-MUNAIBHASA-N 0 0 259.237 -1.196 10 0 CAAERN Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000006069553 301059381 /nfs/dbraw/zinc/05/93/81/301059381.db2.gz SGKGZYGMLGVQHP-ZOQUXTDFSA-N 0 0 258.230 -2.543 10 0 CAAERN Cc1ccn(CC(=O)N2CCOC[C@@H]2C(N)=O)c(=O)c1 ZINC000195059814 302256030 /nfs/dbraw/zinc/25/60/30/302256030.db2.gz SDTCJTKYMBTTRJ-SNVBAGLBSA-N 0 0 279.296 -1.131 10 0 CAAERN Cn1ccc(C(=O)N2CCOC[C@H]2C(N)=O)cc1=O ZINC000091780029 302950430 /nfs/dbraw/zinc/95/04/30/302950430.db2.gz BYUCSVKSWHFXLE-VIFPVBQESA-N 0 0 265.269 -1.288 10 0 CAAERN NC(=O)[C@H]1COCCN1S(=O)(=O)C1COC1 ZINC000330202226 303231496 /nfs/dbraw/zinc/23/14/96/303231496.db2.gz YZFKESRPLFBTDE-SSDOTTSWSA-N 0 0 250.276 -1.049 10 0 CAAERN NC(=O)C[C@@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000077292893 303257010 /nfs/dbraw/zinc/25/70/10/303257010.db2.gz AOBQWGHMIKNEHI-KUBFFGITSA-N 0 0 294.260 -4.294 10 0 in-vitro CAAERN NC(=O)[C@@H]1COCCN1S(=O)(=O)N1CCCC1 ZINC000408118131 303308208 /nfs/dbraw/zinc/30/82/08/303308208.db2.gz NGZIRICHAUACET-QMMMGPOBSA-N 0 0 263.319 -1.487 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)[C@]2(O)CCSC2)C1 ZINC000408059438 303322139 /nfs/dbraw/zinc/32/21/39/303322139.db2.gz CGADIQOZNWWGOR-MNOVXSKESA-N 0 0 274.342 -1.307 10 0 CAAERN [NH3+]CC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000002384859 303365868 /nfs/dbraw/zinc/36/58/68/303365868.db2.gz SZEOBSAZWJLOGY-DJLDLDEBSA-N 0 0 285.300 -2.018 10 0 CAAERN [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000034267180 303376263 /nfs/dbraw/zinc/37/62/63/303376263.db2.gz UGTZHPSKYRIGRJ-JGVFFNPUSA-N 0 0 275.305 -1.123 10 0 endogenous,in-man CAAERN N[C@@H]1NC(=O)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C[C@@H]1F ZINC000504326861 303476771 /nfs/dbraw/zinc/47/67/71/303476771.db2.gz VHAYHBFUQPHTFB-NOVZGDRXSA-N 0 0 265.241 -2.927 10 0 CAAERN Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H]3COC[C@]32O)c(=O)[nH]1 ZINC000077301029 303504541 /nfs/dbraw/zinc/50/45/41/303504541.db2.gz UFPRRUBSRXSXDT-RLNFZWFXSA-N 0 0 293.283 -1.615 10 0 in-vitro CAAERN O[C@H]1[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)[C@H]1O ZINC000044168154 304843079 /nfs/dbraw/zinc/84/30/79/304843079.db2.gz SOONKKMMJCQOLI-WYVINJBVSA-N 0 0 260.286 -1.112 10 0 in-vitro CAAERN CNC(=O)NC1CN(C(=O)N[C@H]2CC[S@](=O)C2)C1 ZINC000332715693 327645540 /nfs/dbraw/zinc/64/55/40/327645540.db2.gz HEFHEXAJUFGFPF-VIIUKITBSA-N 0 0 274.346 -1.170 10 0 CAAERN C[C@H](CN1CCOCC1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000110360180 328046773 /nfs/dbraw/zinc/04/67/73/328046773.db2.gz YWNMJKNQKZOKQC-ZJUUUORDSA-N 0 0 255.318 -1.041 10 0 CAAERN O=C(NCCCN1CCOCC1)[C@H]1CNC(=O)C1 ZINC000110367104 328048781 /nfs/dbraw/zinc/04/87/81/328048781.db2.gz SAPHHCPDXUVUJT-SNVBAGLBSA-N 0 0 255.318 -1.039 10 0 CAAERN O=C(NCCCN1CCOCC1)[C@@H]1CNC(=O)C1 ZINC000110367108 328048859 /nfs/dbraw/zinc/04/88/59/328048859.db2.gz SAPHHCPDXUVUJT-JTQLQIEISA-N 0 0 255.318 -1.039 10 0 CAAERN O=C(CN1CCNCC1=O)N1CCO[C@H](CO)C1 ZINC000583439499 327365640 /nfs/dbraw/zinc/36/56/40/327365640.db2.gz UKMFREMXJDOXGZ-VIFPVBQESA-N 0 0 257.290 -2.362 10 0 CAAERN CCCCCC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000575125181 327537540 /nfs/dbraw/zinc/53/75/40/327537540.db2.gz HXYXZDBHBFMFTN-WZQZWDJBSA-N 0 0 277.317 -1.517 10 0 CAAERN CCCCC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000575125160 327537554 /nfs/dbraw/zinc/53/75/54/327537554.db2.gz FNSCSLWWUFMYHX-JWKFFPHGSA-N 0 0 263.290 -1.907 10 0 CAAERN O=C1NCC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255964478 333186288 /nfs/dbraw/zinc/18/62/88/333186288.db2.gz BHZMHPRIYUPDCT-BFZMHJHUSA-N 0 0 263.246 -3.309 10 0 CAAERN [NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)[O-] ZINC000257560783 333186727 /nfs/dbraw/zinc/18/67/27/333186727.db2.gz UZUBNIPDAIVWIE-FDROIEKHSA-N 0 0 259.236 -3.428 10 0 CAAERN C[C@@H](NC(=O)c1cn[nH]n1)C(=O)N1CCOCC1 ZINC000134440280 334090850 /nfs/dbraw/zinc/09/08/50/334090850.db2.gz RIOUJFZYEIVUJZ-SSDOTTSWSA-N 0 0 253.262 -1.218 10 0 CAAERN CCCNC(=O)[C@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049224155 519891938 /nfs/dbraw/zinc/89/19/38/519891938.db2.gz RQHLAFONLSQXIO-LURJTMIESA-N 0 0 274.346 -1.580 10 0 CAAERN CCCNC(=O)[C@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049203706 519893215 /nfs/dbraw/zinc/89/32/15/519893215.db2.gz JPFZDJVLGNPQAN-CIUDSAMLSA-N 0 0 264.347 -1.351 10 0 CAAERN C[C@H](NC(N)=O)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172751724 533785898 /nfs/dbraw/zinc/78/58/98/533785898.db2.gz DXZIMSFVHSBBSO-UWVGGRQHSA-N 0 0 270.333 -1.024 10 0 CAAERN C[C@H]1COCCN1C(=O)Cn1ccc(=O)[nH]c1=O ZINC000047665617 534026216 /nfs/dbraw/zinc/02/62/16/534026216.db2.gz RMILMEYJKGZKHB-QMMMGPOBSA-N 0 0 253.258 -1.216 10 0 CAAERN C[S@](=O)CCC(=O)NC[C@H]1CN2CCN1CC2 ZINC000179184939 534192680 /nfs/dbraw/zinc/19/26/80/534192680.db2.gz AZKKWMIVWGOEIZ-BTDLBPIBSA-N 0 0 259.375 -1.129 10 0 CAAERN C[C@@H]1CC[C@H](C(=O)N2CCN(S(N)(=O)=O)CC2)O1 ZINC000087924074 534209295 /nfs/dbraw/zinc/20/92/95/534209295.db2.gz GHSLEIJASJDMAE-RKDXNWHRSA-N 0 0 277.346 -1.098 10 0 CAAERN C[C@@H]1CN(C(=O)C2=NNC(=O)CC2)CCN1CCO ZINC000188809403 534300868 /nfs/dbraw/zinc/30/08/68/534300868.db2.gz CBEUMSNEJQBHPP-SECBINFHSA-N 0 0 268.317 -1.223 10 0 CAAERN C[C@@H]1CN(C(=O)Cn2cccn2)C[C@@H](C(N)=O)O1 ZINC000157341322 534308655 /nfs/dbraw/zinc/30/86/55/534308655.db2.gz VJYFAZHTVXFTGL-BDAKNGLRSA-N 0 0 252.274 -1.016 10 0 CAAERN NC(=O)CN1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135718095 534327767 /nfs/dbraw/zinc/32/77/67/534327767.db2.gz PPFMKXLIKMVQBK-VIFPVBQESA-N 0 0 261.347 -1.028 10 0 CAAERN CC(C)(C(N)=S)C(=O)N(CC(N)=O)CC(N)=O ZINC000061808953 518546783 /nfs/dbraw/zinc/54/67/83/518546783.db2.gz TXVJHPVWUKVORP-UHFFFAOYSA-N 0 0 260.319 -1.902 10 0 CAAERN NC(=O)NCCC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000178634855 534392775 /nfs/dbraw/zinc/39/27/75/534392775.db2.gz VYYNHXHCWCXEDN-SECBINFHSA-N 0 0 255.322 -1.839 10 0 CAAERN CC(=O)N1CC(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000285317401 519495748 /nfs/dbraw/zinc/49/57/48/519495748.db2.gz UHGLDPBSPTXWGC-WDEREUQCSA-N 0 0 279.300 -1.188 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@H]1C ZINC000357605001 519635847 /nfs/dbraw/zinc/63/58/47/519635847.db2.gz HNVDNZSNFXYINX-SZEHBUNVSA-N 0 0 269.301 -1.685 10 0 CAAERN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C ZINC000357604998 519636083 /nfs/dbraw/zinc/63/60/83/519636083.db2.gz HNVDNZSNFXYINX-FXBDTBDDSA-N 0 0 269.301 -1.685 10 0 CAAERN CC(C)N1C(=O)C[C@H](NC(=O)[C@H]2CNC(=O)C2)C1=O ZINC000267629240 519667182 /nfs/dbraw/zinc/66/71/82/519667182.db2.gz WCYAQEXAOKAGQP-SFYZADRCSA-N 0 0 267.285 -1.225 10 0 CAAERN CC(C)[C@@H](C(N)=S)C(=O)N(CC(N)=O)CC(N)=O ZINC000061808982 519789743 /nfs/dbraw/zinc/78/97/43/519789743.db2.gz XBUDBLNJUNMQCW-QMMMGPOBSA-N 0 0 274.346 -1.656 10 0 CAAERN CCCNC(=O)[C@@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049224151 519888013 /nfs/dbraw/zinc/88/80/13/519888013.db2.gz RQHLAFONLSQXIO-ZCFIWIBFSA-N 0 0 274.346 -1.580 10 0 CAAERN CCCNC(=O)[C@@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049203702 519888474 /nfs/dbraw/zinc/88/84/74/519888474.db2.gz JPFZDJVLGNPQAN-VGMNWLOBSA-N 0 0 264.347 -1.351 10 0 CAAERN NC(=O)[C@H]1CCCN1CC(=O)N1CCNC(=O)C1 ZINC000078668249 534455160 /nfs/dbraw/zinc/45/51/60/534455160.db2.gz OJYXJPRYYQVGNG-MRVPVSSYSA-N 0 0 254.290 -2.106 10 0 CAAERN CC[NH2+]CCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000061297715 519917304 /nfs/dbraw/zinc/91/73/04/519917304.db2.gz CYFHNHHISQSGNF-MRVPVSSYSA-N 0 0 280.346 -1.010 10 0 CAAERN O=C(CN1CC(=O)NC1=O)N[C@@H]1CCCC[C@@H]1O ZINC000432529940 534516076 /nfs/dbraw/zinc/51/60/76/534516076.db2.gz DXPTXEPNGXIOIA-SFYZADRCSA-N 0 0 255.274 -1.042 10 0 CAAERN CCOC(=O)[C@@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049375539 521014537 /nfs/dbraw/zinc/01/45/37/521014537.db2.gz SUPGYKVCGRHZRE-RXMQYKEDSA-N 0 0 261.303 -1.544 10 0 CAAERN CCOC(=O)[C@@H](C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000049497327 521019908 /nfs/dbraw/zinc/01/99/08/521019908.db2.gz XEEPWSQKBDONOL-RXMQYKEDSA-N 0 0 255.230 -1.255 10 0 CAAERN CCOC(=O)[C@H](C)NC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000049498427 521203571 /nfs/dbraw/zinc/20/35/71/521203571.db2.gz VJERGICZAJOTSC-YFKPBYRVSA-N 0 0 255.230 -1.255 10 0 CAAERN O=C(CN1CSCC1=O)N1CCO[C@H](CO)C1 ZINC000168321944 534553055 /nfs/dbraw/zinc/55/30/55/534553055.db2.gz ILFPIZJOKWPKRZ-QMMMGPOBSA-N 0 0 260.315 -1.261 10 0 CAAERN O=C(CN1CSCC1=O)N[C@@H]1CCCNC1=O ZINC000049498109 534553973 /nfs/dbraw/zinc/55/39/73/534553973.db2.gz BYGMDJPXWTXDLS-SSDOTTSWSA-N 0 0 257.315 -1.086 10 0 CAAERN CCNC(=O)[C@@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049224063 521743163 /nfs/dbraw/zinc/74/31/63/521743163.db2.gz YXDKSCVKGOJPFC-RXMQYKEDSA-N 0 0 260.319 -1.971 10 0 CAAERN CCNC(=O)[C@H](C)NC(=O)C(=O)NCC(N)=S ZINC000049224067 521744980 /nfs/dbraw/zinc/74/49/80/521744980.db2.gz YXDKSCVKGOJPFC-YFKPBYRVSA-N 0 0 260.319 -1.971 10 0 CAAERN COCC[C@@H]([NH3+])C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000052809412 521823213 /nfs/dbraw/zinc/82/32/13/521823213.db2.gz XMUPMXUZVQJLQC-HTQZYQBOSA-N 0 0 296.345 -1.646 10 0 CAAERN COCC[C@@H](NC(=O)CN1CC[NH2+]CC1)C(=O)[O-] ZINC000052786510 521836316 /nfs/dbraw/zinc/83/63/16/521836316.db2.gz CHBVBGIBQQCHHV-SECBINFHSA-N 0 0 259.306 -1.503 10 0 CAAERN COCC[C@@H](NC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)C(=O)[O-] ZINC000052786422 521848142 /nfs/dbraw/zinc/84/81/42/521848142.db2.gz LJAMKWYTZKXLOY-JGVFFNPUSA-N 0 0 296.345 -1.646 10 0 CAAERN COCC[C@H](NC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)C(=O)[O-] ZINC000052786421 521965989 /nfs/dbraw/zinc/96/59/89/521965989.db2.gz LJAMKWYTZKXLOY-YUMQZZPRSA-N 0 0 296.345 -1.646 10 0 CAAERN COCC[C@H](NC(=O)[C@H]([NH3+])CCS(C)(=O)=O)C(=O)[O-] ZINC000052786419 521967637 /nfs/dbraw/zinc/96/76/37/521967637.db2.gz LJAMKWYTZKXLOY-SFYZADRCSA-N 0 0 296.345 -1.646 10 0 CAAERN COCCn1c(N)c(N2CC[C@@H](O)C2)c(=O)[nH]c1=O ZINC000061707377 522069900 /nfs/dbraw/zinc/06/99/00/522069900.db2.gz DNAKVCAWOYAAKA-SSDOTTSWSA-N 0 0 270.289 -1.664 10 0 CAAERN CN(C)c1nc(N)nc(Cn2cc(CCO)nn2)n1 ZINC000052223780 522327191 /nfs/dbraw/zinc/32/71/91/522327191.db2.gz JPSSEWRZEOGUAG-UHFFFAOYSA-N 0 0 264.293 -1.306 10 0 CAAERN O=C([C@H]1CCCO1)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370346 534628674 /nfs/dbraw/zinc/62/86/74/534628674.db2.gz IXSWRNMDCYIIDV-VXGBXAGGSA-N 0 0 297.355 -1.175 10 0 CAAERN O=C([C@H]1CNC(=O)C1)N1CCN(C2CC2)C(=O)C1 ZINC000334350301 534636125 /nfs/dbraw/zinc/63/61/25/534636125.db2.gz FDGAWEHBHWZHIZ-MRVPVSSYSA-N 0 0 251.286 -1.044 10 0 CAAERN CNc1ccc(CN(CC(N)=O)CC(N)=O)cn1 ZINC000061808521 522606531 /nfs/dbraw/zinc/60/65/31/522606531.db2.gz JZCQMBGWJSHWPE-UHFFFAOYSA-N 0 0 251.290 -1.104 10 0 CAAERN CNc1snnc1CN(CC(N)=O)CC(N)=O ZINC000061808513 522731513 /nfs/dbraw/zinc/73/15/13/522731513.db2.gz HLLJHIFXDCFAND-UHFFFAOYSA-N 0 0 258.307 -1.648 10 0 CAAERN COC(=O)CN(C)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000050351687 523148639 /nfs/dbraw/zinc/14/86/39/523148639.db2.gz LUODBYYHCMZJBS-UHFFFAOYSA-N 0 0 299.370 -1.002 10 0 CAAERN CCn1ccc(=O)n(CC(=O)NCCOC)c1=O ZINC000070163552 523491622 /nfs/dbraw/zinc/49/16/22/523491622.db2.gz OMACVXXNIUIAMM-UHFFFAOYSA-N 0 0 255.274 -1.208 10 0 CAAERN COC(=O)[C@@H](C)NCc1cc(=O)n(C)c(=O)n1C ZINC000049360189 523547137 /nfs/dbraw/zinc/54/71/37/523547137.db2.gz PEXHRIVCENUMON-SSDOTTSWSA-N 0 0 255.274 -1.265 10 0 CAAERN COC(=O)[C@@H](C)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000049498961 523549587 /nfs/dbraw/zinc/54/95/87/523549587.db2.gz BPRPBOXSBSLLLU-RNFRBKRXSA-N 0 0 285.343 -1.346 10 0 CAAERN COCC[N@H+](C)CCNC(=O)N[C@@H](CCO)C(=O)[O-] ZINC000061400146 523594345 /nfs/dbraw/zinc/59/43/45/523594345.db2.gz YHHLLXQSMDEWJK-VIFPVBQESA-N 0 0 277.321 -1.301 10 0 CAAERN COCC[N@H+](C)CCNC(=O)N[C@H](CCO)C(=O)[O-] ZINC000061400149 523598673 /nfs/dbraw/zinc/59/86/73/523598673.db2.gz YHHLLXQSMDEWJK-SECBINFHSA-N 0 0 277.321 -1.301 10 0 CAAERN COC(=O)[C@H](C)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000049498958 523884464 /nfs/dbraw/zinc/88/44/64/523884464.db2.gz BPRPBOXSBSLLLU-NKWVEPMBSA-N 0 0 285.343 -1.346 10 0 CAAERN COC(=O)[C@H](C)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000049498964 523885926 /nfs/dbraw/zinc/88/59/26/523885926.db2.gz BPRPBOXSBSLLLU-BQBZGAKWSA-N 0 0 285.343 -1.346 10 0 CAAERN Cc1cnn(CCNC(=O)Cn2ncn(C)c2=O)c1 ZINC000181996187 534743078 /nfs/dbraw/zinc/74/30/78/534743078.db2.gz ZHORCFZJXKVAPN-UHFFFAOYSA-N 0 0 264.289 -1.097 10 0 CAAERN COCCNC(=O)NC(=O)C[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000054522307 523903653 /nfs/dbraw/zinc/90/36/53/523903653.db2.gz UFEOGLVMWWRMCA-SECBINFHSA-N 0 0 273.289 -1.089 10 0 CAAERN COCCNC(=O)NC(=O)C[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000054522306 523904486 /nfs/dbraw/zinc/90/44/86/523904486.db2.gz UFEOGLVMWWRMCA-VIFPVBQESA-N 0 0 273.289 -1.089 10 0 CAAERN COC(=O)[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000112668958 523971841 /nfs/dbraw/zinc/97/18/41/523971841.db2.gz JXROXUORXUEDNL-JGVFFNPUSA-N 0 0 256.258 -1.477 10 0 CAAERN CO[C@H]1[C@H](O)[C@@H](n2cnc3c2nc(N)[nH]c3=O)O[C@H]1CO ZINC000083290877 524022452 /nfs/dbraw/zinc/02/24/52/524022452.db2.gz UYARPHAXAJAZLU-CMEPRQAFSA-N 0 0 297.271 -2.033 10 0 CAAERN CNC(=O)CCNS(=O)(=O)c1cnc(NC)nc1 ZINC000050674134 524069236 /nfs/dbraw/zinc/06/92/36/524069236.db2.gz YQYCYIASHLWMLD-UHFFFAOYSA-N 0 0 273.318 -1.067 10 0 CAAERN CNC(=O)CCNS(=O)(=O)c1cnc(N)nc1 ZINC000050674149 524069245 /nfs/dbraw/zinc/06/92/45/524069245.db2.gz LCHVQKBEIHRNID-UHFFFAOYSA-N 0 0 259.291 -1.527 10 0 CAAERN CNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000226345821 524081831 /nfs/dbraw/zinc/08/18/31/524081831.db2.gz GTIWKEVSKWOOAK-ZJUUUORDSA-N 0 0 255.318 -1.041 10 0 CAAERN CNC(=O)[C@@H]1CCCN1CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000246372857 524082459 /nfs/dbraw/zinc/08/24/59/524082459.db2.gz GQAZONUPIJBPIN-MNOVXSKESA-N 0 0 296.371 -1.079 10 0 CAAERN O=C(Cn1nc2ccccn2c1=O)N[C@H]1CCC(=O)NC1 ZINC000110906213 534761228 /nfs/dbraw/zinc/76/12/28/534761228.db2.gz RZNDMGKCVLZZEC-VIFPVBQESA-N 0 0 289.295 -1.109 10 0 CAAERN O=C(N1CCN(CCO)CC1)N1CCS(=O)(=O)CC1 ZINC000330321998 534765341 /nfs/dbraw/zinc/76/53/41/534765341.db2.gz GMBFSHXDDJDLEO-UHFFFAOYSA-N 0 0 291.373 -1.553 10 0 CAAERN C[C@@H]1CN(C(=O)CCc2nnc[nH]2)C[C@H](C(N)=O)O1 ZINC000157521474 524776053 /nfs/dbraw/zinc/77/60/53/524776053.db2.gz SIYVDOXTUAGCSI-HTQZYQBOSA-N 0 0 267.289 -1.162 10 0 CAAERN C[C@H](Cn1ccnc1)NC(=O)C(=O)NCC(N)=S ZINC000049237483 524780867 /nfs/dbraw/zinc/78/08/67/524780867.db2.gz UTFLYSPDWIDZKR-SSDOTTSWSA-N 0 0 269.330 -1.210 10 0 CAAERN Cn1cnn(CC(=O)N2C[C@H](F)C[C@@H]2CO)c1=O ZINC000444582157 534817181 /nfs/dbraw/zinc/81/71/81/534817181.db2.gz YBUREIAESDPGTA-HTQZYQBOSA-N 0 0 258.253 -1.487 10 0 CAAERN C[C@@H](Cn1ccnc1)NC(=O)C(=O)NCC(N)=S ZINC000049237481 524957423 /nfs/dbraw/zinc/95/74/23/524957423.db2.gz UTFLYSPDWIDZKR-ZETCQYMHSA-N 0 0 269.330 -1.210 10 0 CAAERN CS(=O)(=O)CCNS(=O)(=O)c1ccc(N)nc1 ZINC000050630569 525124739 /nfs/dbraw/zinc/12/47/39/525124739.db2.gz XIVJDNVLKBHGIN-UHFFFAOYSA-N 0 0 279.343 -1.013 10 0 CAAERN CS(=O)(=O)CC[C@H](NC(=O)[C@H]1CC[NH2+]C1)C(=O)[O-] ZINC000062115652 525132532 /nfs/dbraw/zinc/13/25/32/525132532.db2.gz AAJRRWGKORCGBY-YUMQZZPRSA-N 0 0 278.330 -1.400 10 0 CAAERN CS(=O)(=O)CC[C@H](N)C(=O)N(CC(N)=O)CC(N)=O ZINC000061808762 525132912 /nfs/dbraw/zinc/13/29/12/525132912.db2.gz ZMCMIOGAVURBQC-LURJTMIESA-N 0 0 294.333 -3.452 10 0 CAAERN CS(=O)(=O)N1CCC[C@@H](C(=O)N2CC(O)C2)C1 ZINC000062808373 525164212 /nfs/dbraw/zinc/16/42/12/525164212.db2.gz BYJVPPRWCCVEIQ-MRVPVSSYSA-N 0 0 262.331 -1.139 10 0 CAAERN CS(=O)(=O)NCCNC(=O)Cn1ccc(N)n1 ZINC000050466348 525193190 /nfs/dbraw/zinc/19/31/90/525193190.db2.gz ARZRLSPHHQEEMD-UHFFFAOYSA-N 0 0 261.307 -1.869 10 0 CAAERN CS(=O)(=O)NCCNC(=O)c1ccnc(N)c1 ZINC000050703150 525196149 /nfs/dbraw/zinc/19/61/49/525196149.db2.gz OMFMBDZIOPTZER-UHFFFAOYSA-N 0 0 258.303 -1.057 10 0 CAAERN C[C@H](NS(C)(=O)=O)C(=O)N1CCCNC(=O)[C@H]1C ZINC000365063506 525516153 /nfs/dbraw/zinc/51/61/53/525516153.db2.gz TXUMVWRCYFBOBY-JGVFFNPUSA-N 0 0 277.346 -1.339 10 0 CAAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2COCCN2)C[C@H]1C ZINC000246541881 525759458 /nfs/dbraw/zinc/75/94/58/525759458.db2.gz SKNWIBLMHASIHC-WOPDTQHZSA-N 0 0 271.361 -1.112 10 0 CAAERN Cc1cnn(CCNC(=O)Cn2ccc(=O)n(C)c2=O)c1 ZINC000117811040 526262180 /nfs/dbraw/zinc/26/21/80/526262180.db2.gz FCRSHJLWUAPQPL-UHFFFAOYSA-N 0 0 291.311 -1.132 10 0 CAAERN O=C([O-])[C@H](CO)NC(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 ZINC000049571581 526303643 /nfs/dbraw/zinc/30/36/43/526303643.db2.gz MUMUFQHUIJYPCI-HRDYMLBCSA-N 0 0 257.290 -1.032 10 0 CAAERN O=C([O-])[C@H](CO)NC(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 ZINC000049571583 526304044 /nfs/dbraw/zinc/30/40/44/526304044.db2.gz MUMUFQHUIJYPCI-XHNCKOQMSA-N 0 0 257.290 -1.032 10 0 CAAERN Cc1[nH]nc(N)c1C(=O)N(CC(N)=O)CC(N)=O ZINC000061809559 526525740 /nfs/dbraw/zinc/52/57/40/526525740.db2.gz VXVJGWUTDTYDCL-UHFFFAOYSA-N 0 0 254.250 -2.287 10 0 CAAERN CC(=O)N1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000040412515 526605440 /nfs/dbraw/zinc/60/54/40/526605440.db2.gz HAXNFKHFCGXNGL-UHFFFAOYSA-N 0 0 252.274 -1.057 10 0 CAAERN CC(=O)NC1CN(C(=O)NC[C@H]2CN(C)CCO2)C1 ZINC000190050799 526707935 /nfs/dbraw/zinc/70/79/35/526707935.db2.gz ORIBKPRGMOMIJT-NSHDSACASA-N 0 0 270.333 -1.153 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)c1ccc(N)cc1F ZINC000061805809 526879286 /nfs/dbraw/zinc/87/92/86/526879286.db2.gz ABKBHZLWSCKFEH-UHFFFAOYSA-N 0 0 268.248 -1.179 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)c1cc(N)ccc1F ZINC000061805329 526879434 /nfs/dbraw/zinc/87/94/34/526879434.db2.gz SLUQWLUGUJYYPH-UHFFFAOYSA-N 0 0 268.248 -1.179 10 0 CAAERN NC(=O)CN(CC(N)=O)C(=O)c1csc(N)n1 ZINC000061808676 526880275 /nfs/dbraw/zinc/88/02/75/526880275.db2.gz XEYLXOARXYZDBE-UHFFFAOYSA-N 0 0 257.275 -1.862 10 0 CAAERN NC(=O)CN(CC(N)=O)[C@@H]1CS(=O)(=O)C[C@@H]1N ZINC000061807388 526880310 /nfs/dbraw/zinc/88/03/10/526880310.db2.gz JSMRNNXFOGAYRK-NTSWFWBYSA-N 0 0 264.307 -3.617 10 0 CAAERN NC(=O)CN(CC(N)=O)[C@H]1CS(=O)(=O)C[C@H]1N ZINC000061807398 526880686 /nfs/dbraw/zinc/88/06/86/526880686.db2.gz JSMRNNXFOGAYRK-RITPCOANSA-N 0 0 264.307 -3.617 10 0 CAAERN O=C1CN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CCN1 ZINC000061410177 527007594 /nfs/dbraw/zinc/00/75/94/527007594.db2.gz YAOJPBSKMUAEJA-ZETCQYMHSA-N 0 0 282.343 -2.065 10 0 CAAERN CC(=O)[C@H](NC(=O)CN1C[C@@H](O)[C@@H](O)C1)C(C)C ZINC000093092158 527149122 /nfs/dbraw/zinc/14/91/22/527149122.db2.gz TZVXXMOFKGOWFM-JFGNBEQYSA-N 0 0 258.318 -1.246 10 0 CAAERN CC(=O)[C@H](NC(=O)CN1C[C@H](O)[C@@H](O)C1)C(C)C ZINC000232707545 527149079 /nfs/dbraw/zinc/14/90/79/527149079.db2.gz TZVXXMOFKGOWFM-JBLDHEPKSA-N 0 0 258.318 -1.246 10 0 CAAERN [NH3+]CCCNC(=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000051355362 527180025 /nfs/dbraw/zinc/18/00/25/527180025.db2.gz CGETZATWQZWIOV-MRVPVSSYSA-N 0 0 293.345 -1.382 10 0 CAAERN [NH3+]C[C@@H]1CCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])C1 ZINC000050251294 527217106 /nfs/dbraw/zinc/21/71/06/527217106.db2.gz NBZTXANTWNFGPN-YIZRAAEISA-N 0 0 257.290 -1.093 10 0 CAAERN NN=c1[nH]cccc1S(=O)(=O)N1CCNC(=O)CC1 ZINC000062099220 527288657 /nfs/dbraw/zinc/28/86/57/527288657.db2.gz CJZWMQUQNVZXBE-UHFFFAOYSA-N 0 0 285.329 -1.122 10 0 CAAERN Nc1cc(S(=O)(=O)N(CCO)CCO)ccn1 ZINC000050669707 527459337 /nfs/dbraw/zinc/45/93/37/527459337.db2.gz JTHZIRGHRPRVQB-UHFFFAOYSA-N 0 0 261.303 -1.361 10 0 CAAERN Nc1ccc(C(=O)N2CCN(CCO)CC2)nn1 ZINC000050693245 527468935 /nfs/dbraw/zinc/46/89/35/527468935.db2.gz UMLDERGCLNAKDU-UHFFFAOYSA-N 0 0 251.290 -1.191 10 0 CAAERN Nc1ccc(S(=O)(=O)NCCS(N)(=O)=O)cn1 ZINC000050657257 527498271 /nfs/dbraw/zinc/49/82/71/527498271.db2.gz YLQREVTWXUFBOY-UHFFFAOYSA-N 0 0 280.331 -1.769 10 0 CAAERN Nc1n[nH]c(C(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)n1 ZINC000055167621 527542661 /nfs/dbraw/zinc/54/26/61/527542661.db2.gz DXBCCSOAZQXJQY-LURJTMIESA-N 0 0 289.317 -1.992 10 0 CAAERN Nc1n[nH]c(C(=O)NC[C@@H]2CCS(=O)(=O)C2)n1 ZINC000055168541 527544856 /nfs/dbraw/zinc/54/48/56/527544856.db2.gz NGIPSMFIFXUFLD-YFKPBYRVSA-N 0 0 259.291 -1.449 10 0 CAAERN Nc1nonc1C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000049835011 527580651 /nfs/dbraw/zinc/58/06/51/527580651.db2.gz ZJZCZZJSHPPUPL-RXMQYKEDSA-N 0 0 260.275 -1.184 10 0 CAAERN Cn1ncc2c1nc(CN1C(=O)CNC1=O)nc2N ZINC000063079176 527581906 /nfs/dbraw/zinc/58/19/06/527581906.db2.gz DHEVSKYARHHXNS-UHFFFAOYSA-N 0 0 261.245 -1.003 10 0 CAAERN CC(C)NS(=O)(=O)CCNC(=O)[C@H]1COCCN1 ZINC000262602378 527739536 /nfs/dbraw/zinc/73/95/36/527739536.db2.gz DCIBGJYMNRATDY-SECBINFHSA-N 0 0 279.362 -1.581 10 0 CAAERN CC1(C)NC(=O)N(CC(=O)N2CCO[C@H](CO)C2)C1=O ZINC000167441880 527784186 /nfs/dbraw/zinc/78/41/86/527784186.db2.gz GNMXIQAODOMSRE-QMMMGPOBSA-N 0 0 285.300 -1.464 10 0 CAAERN CCN1C[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000178733683 527917735 /nfs/dbraw/zinc/91/77/35/527917735.db2.gz VWJGYPFYGDYLNL-NWDGAFQWSA-N 0 0 280.372 -1.029 10 0 CAAERN CCNC(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088370613 528091408 /nfs/dbraw/zinc/09/14/08/528091408.db2.gz JIHQGDYTSMWRMK-LLVKDONJSA-N 0 0 284.360 -1.745 10 0 CAAERN CCNC(=O)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370474 528127715 /nfs/dbraw/zinc/12/77/15/528127715.db2.gz WFHQNWMQOLPKSR-JTQLQIEISA-N 0 0 270.333 -1.152 10 0 CAAERN CCNC(=O)NC(=O)[C@H](C)N1CCO[C@H](CO)C1 ZINC000094267871 528170433 /nfs/dbraw/zinc/17/04/33/528170433.db2.gz FYYNIKANAKLUPP-IUCAKERBSA-N 0 0 259.306 -1.086 10 0 CAAERN CCN(CCCNC(=O)[C@@H]1COCCN1)S(C)(=O)=O ZINC000088371238 528456800 /nfs/dbraw/zinc/45/68/00/528456800.db2.gz OQHDGBWNNHVAKI-JTQLQIEISA-N 0 0 293.389 -1.237 10 0 CAAERN CC(C)c1nnnn1CC(=O)NC[C@H]1CN2CCN1CC2 ZINC000178616184 528486351 /nfs/dbraw/zinc/48/63/51/528486351.db2.gz LFUBTAYVFFAYLL-NSHDSACASA-N 0 0 293.375 -1.088 10 0 CAAERN CC(C)n1nnnc1CN1CCN(C(=O)CO)CC1 ZINC000152899893 528699117 /nfs/dbraw/zinc/69/91/17/528699117.db2.gz OWOWACCICLUDRG-UHFFFAOYSA-N 0 0 268.321 -1.110 10 0 CAAERN CC(C)n1nnnc1CN1CCO[C@H](C(N)=O)C1 ZINC000195123615 528699576 /nfs/dbraw/zinc/69/95/76/528699576.db2.gz YPJYUCOFSRRANE-QMMMGPOBSA-N 0 0 254.294 -1.060 10 0 CAAERN CC(C)n1nnnc1CN1CCO[C@@H](C(N)=O)C1 ZINC000195123624 528700053 /nfs/dbraw/zinc/70/00/53/528700053.db2.gz YPJYUCOFSRRANE-MRVPVSSYSA-N 0 0 254.294 -1.060 10 0 CAAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)N[C@H](CO)C(=O)OC ZINC000251676393 529219343 /nfs/dbraw/zinc/21/93/43/529219343.db2.gz CTWDZMPEEDFSDR-XLPZGREQSA-N 0 0 275.305 -1.281 10 0 CAAERN CC(C)O[C@H]1CS(=O)(=O)C[C@H]1S(N)(=O)=O ZINC000711244104 545497103 /nfs/dbraw/zinc/49/71/03/545497103.db2.gz FKDRVWJRTHXCRV-NKWVEPMBSA-N 0 0 257.333 -1.135 10 0 CAAERN O=C(Nc1ccnn1C1C[NH2+]C1)[C@@H]1C[NH2+]CCO1 ZINC000725258607 545503202 /nfs/dbraw/zinc/50/32/02/545503202.db2.gz VBURNJRIAMXDBV-VIFPVBQESA-N 0 0 251.290 -1.046 10 0 CAAERN COC(=O)[C@@H](C)S(=O)(=O)N=S1(=O)CCNCC1 ZINC000725261155 545502672 /nfs/dbraw/zinc/50/26/72/545502672.db2.gz QOHMWXSUAOHEQV-SSDOTTSWSA-N 0 0 284.359 -1.051 10 0 CAAERN NC(=O)C[C@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258576 545502940 /nfs/dbraw/zinc/50/29/40/545502940.db2.gz TZULQIIVDUNXTA-ZETCQYMHSA-N 0 0 252.278 -1.831 10 0 CAAERN CCO[C@@]1(C(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)CCOC1 ZINC000401701402 545504087 /nfs/dbraw/zinc/50/40/87/545504087.db2.gz ZTYWAVPWBWRTIU-RWEMILLDSA-N 0 0 282.296 -1.087 10 0 CAAERN CCO[C@]1(C(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)CCOC1 ZINC000401701407 545504252 /nfs/dbraw/zinc/50/42/52/545504252.db2.gz ZTYWAVPWBWRTIU-VYUIOLGVSA-N 0 0 282.296 -1.087 10 0 CAAERN C[C@@H]1CN(C)CCN1C(=O)CN1CCS(=O)(=O)CC1 ZINC000329275944 545507124 /nfs/dbraw/zinc/50/71/24/545507124.db2.gz KXUPFLMVEUUSLY-LLVKDONJSA-N 0 0 289.401 -1.121 10 0 CAAERN O=S(=O)(N[C@H]1CCc2ncnn2C1)N1CCOCC1 ZINC000329292798 545508524 /nfs/dbraw/zinc/50/85/24/545508524.db2.gz RHKGRBSMWWXNCO-VIFPVBQESA-N 0 0 287.345 -1.241 10 0 CAAERN C[C@@H]1CN(C(=O)CN2CCC[C@](O)(C(N)=O)C2)C[C@@H](C)O1 ZINC000314595427 545509304 /nfs/dbraw/zinc/50/93/04/545509304.db2.gz FSJRFXFRWHMLKS-JTNHKYCSSA-N 0 0 299.371 -1.066 10 0 CAAERN O=C(NC[C@H]1CCC[C@H]1O)[C@@H]1CC(=O)NC(=O)N1 ZINC000220373229 545510475 /nfs/dbraw/zinc/51/04/75/545510475.db2.gz MTORIHSGCRWDMM-GJMOJQLCSA-N 0 0 255.274 -1.138 10 0 CAAERN C[C@H]1OCCN(C(=O)[C@@H]2COCCN2C)[C@@H]1C(N)=O ZINC000408062042 545516560 /nfs/dbraw/zinc/51/65/60/545516560.db2.gz XUTSBJYREYDMRA-UTLUCORTSA-N 0 0 271.317 -1.582 10 0 CAAERN C[C@H]1OCCN(S(=O)(=O)C[C@H]2CCOC2)[C@@H]1C(N)=O ZINC000408028922 545513031 /nfs/dbraw/zinc/51/30/31/545513031.db2.gz AGCDVOOJGKYYGS-UTLUCORTSA-N 0 0 292.357 -1.073 10 0 CAAERN C[C@H]1OCCN(S(=O)(=O)c2cnn(C)c2)[C@@H]1C(N)=O ZINC000408029572 545513182 /nfs/dbraw/zinc/51/31/82/545513182.db2.gz CXKBDTKZTQGADW-APPZFPTMSA-N 0 0 288.329 -1.317 10 0 CAAERN CNC(=O)NC(=O)[C@@H](C)N1CC[C@H]2[C@@H](C1)NC(=O)N2C ZINC000408041619 545513194 /nfs/dbraw/zinc/51/31/94/545513194.db2.gz HSIHXQLYKABFCI-HLTSFMKQSA-N 0 0 283.332 -1.072 10 0 CAAERN C[C@@H](C(=O)N(C)C)S(=O)(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000408030120 545513419 /nfs/dbraw/zinc/51/34/19/545513419.db2.gz JYAJKYXHNHIJIN-RNJXMRFFSA-N 0 0 295.336 -1.309 10 0 CAAERN CO[C@H]1C[C@@H](C(=O)N2CCS(=O)(=O)CC2)N(C)C1 ZINC000408036620 545513422 /nfs/dbraw/zinc/51/34/22/545513422.db2.gz VGXOLEKAOJZABJ-UWVGGRQHSA-N 0 0 276.358 -1.038 10 0 CAAERN CC(C)NS(=O)(=O)N1CC(N2CCNC2=O)C1 ZINC000408192350 545519096 /nfs/dbraw/zinc/51/90/96/545519096.db2.gz LPLTWWGSOJXEHU-UHFFFAOYSA-N 0 0 262.335 -1.061 10 0 CAAERN CCCNS(=O)(=O)N1C[C@@H](OC)C[C@H]1C(N)=O ZINC000408362624 545522127 /nfs/dbraw/zinc/52/21/27/545522127.db2.gz PTVWSOYXRUTIGU-YUMQZZPRSA-N 0 0 265.335 -1.195 10 0 CAAERN CN1CCOC[C@H]1C(=O)NC[C@H](O)CN1CCOCC1 ZINC000332768876 545524141 /nfs/dbraw/zinc/52/41/41/545524141.db2.gz ILAWYVKCEJFPPN-RYUDHWBXSA-N 0 0 287.360 -1.874 10 0 CAAERN [NH3+]Cc1nnn([C@@H]2CCS(=O)(=O)C2)c1C(=O)[O-] ZINC000675053006 545540086 /nfs/dbraw/zinc/54/00/86/545540086.db2.gz KBZDJHZMLFIFLO-RXMQYKEDSA-N 0 0 260.275 -1.205 10 0 CAAERN CC(C)(CNC(=O)[C@@H]1COCCN1)NS(C)(=O)=O ZINC000088372539 545539834 /nfs/dbraw/zinc/53/98/34/545539834.db2.gz MABGEINMHZWMTM-QMMMGPOBSA-N 0 0 279.362 -1.581 10 0 CAAERN CN(C)C(=O)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088370969 545538861 /nfs/dbraw/zinc/53/88/61/545538861.db2.gz UPBYQKMHZDZCAI-JTQLQIEISA-N 0 0 270.333 -1.199 10 0 CAAERN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2COCCN2)C1 ZINC000088370759 545539293 /nfs/dbraw/zinc/53/92/93/545539293.db2.gz SCBGLANLUVTDRK-NXEZZACHSA-N 0 0 291.373 -1.485 10 0 CAAERN [NH3+]Cc1nnn([C@H]2CCS(=O)(=O)C2)c1C(=O)[O-] ZINC000675053013 545539722 /nfs/dbraw/zinc/53/97/22/545539722.db2.gz KBZDJHZMLFIFLO-YFKPBYRVSA-N 0 0 260.275 -1.205 10 0 CAAERN CCS(=O)(=O)NCC[C@H]1CNCCS1(=O)=O ZINC000669379690 545546538 /nfs/dbraw/zinc/54/65/38/545546538.db2.gz JFVACXFFZAVGCP-QMMMGPOBSA-N 0 0 270.376 -1.298 10 0 CAAERN COC(=O)CS(=O)(=O)NC[C@H](N)C(F)(F)F ZINC000669380468 545546542 /nfs/dbraw/zinc/54/65/42/545546542.db2.gz NXPHHCBRZRBXRL-BYPYZUCNSA-N 0 0 264.225 -1.032 10 0 CAAERN Nc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000001481944 545548044 /nfs/dbraw/zinc/54/80/44/545548044.db2.gz HDZZVAMISRMYHH-UGYAYLCHSA-N 0 0 266.257 -1.375 10 0 CAAERN CCN1CCO[C@@H](CNC(=O)Cn2cnc(N)n2)C1 ZINC000165739662 545554247 /nfs/dbraw/zinc/55/42/47/545554247.db2.gz CTQRCCDKJBZFRK-VIFPVBQESA-N 0 0 268.321 -1.303 10 0 CAAERN OC[C@H]1COCCN1C[C@@H](O)CN1CCOCC1 ZINC000384704552 545562336 /nfs/dbraw/zinc/56/23/36/545562336.db2.gz CZWFMXQWNXGIBP-RYUDHWBXSA-N 0 0 260.334 -1.627 10 0 CAAERN O=S(=O)(C1CC1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675057025 545557031 /nfs/dbraw/zinc/55/70/31/545557031.db2.gz UNGXYBVGKGFPQA-BDAKNGLRSA-N 0 0 280.371 -1.451 10 0 CAAERN CC(C)S(=O)(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675056560 545557158 /nfs/dbraw/zinc/55/71/58/545557158.db2.gz NLZFTVIFQUWHBS-BDAKNGLRSA-N 0 0 282.387 -1.205 10 0 CAAERN CN(C)S(=O)(=O)Cc1cccc2c1=NS(=O)(=O)N=2 ZINC000675063650 545557594 /nfs/dbraw/zinc/55/75/94/545557594.db2.gz JGCKILYWSKWYQP-UHFFFAOYSA-N 0 0 289.338 -1.424 10 0 CAAERN O=S(=O)(NC[C@H]1CNCCS1(=O)=O)C1CC1 ZINC000675074858 545558448 /nfs/dbraw/zinc/55/84/48/545558448.db2.gz JGXGYMJSOVOXRW-MRVPVSSYSA-N 0 0 268.360 -1.545 10 0 CAAERN O=S(=O)(NC[C@@H]1CNCCS1(=O)=O)C1CC1 ZINC000675074863 545558577 /nfs/dbraw/zinc/55/85/77/545558577.db2.gz JGXGYMJSOVOXRW-QMMMGPOBSA-N 0 0 268.360 -1.545 10 0 CAAERN CCOC(=O)C(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 ZINC000675075317 545558674 /nfs/dbraw/zinc/55/86/74/545558674.db2.gz LXMHOCNAYDTCPV-ZETCQYMHSA-N 0 0 277.302 -2.090 10 0 CAAERN CCCNC(=O)CN(C)C(=O)CN1CCOC[C@@H]1CO ZINC000168889930 545575616 /nfs/dbraw/zinc/57/56/16/545575616.db2.gz CCYUKSFPXAEQMF-NSHDSACASA-N 0 0 287.360 -1.336 10 0 CAAERN CN1C[C@@H](CNC(=O)CN2CCNCC2=O)CC1=O ZINC000662694831 545578687 /nfs/dbraw/zinc/57/86/87/545578687.db2.gz UEAWCWFIABNBKW-SECBINFHSA-N 0 0 268.317 -1.987 10 0 CAAERN O=C(CN1CCOC[C@H]1CO)NC[C@@H]1CCCO1 ZINC000222966025 545591214 /nfs/dbraw/zinc/59/12/14/545591214.db2.gz WLOKMCYTSCHADP-MNOVXSKESA-N 0 0 258.318 -1.025 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000666621827 545587567 /nfs/dbraw/zinc/58/75/67/545587567.db2.gz QTDMJXNGKCWHKT-DTWKUNHWSA-N 0 0 279.362 -1.198 10 0 CAAERN CN(C)S(=O)(=O)NCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000666621828 545587716 /nfs/dbraw/zinc/58/77/16/545587716.db2.gz QTDMJXNGKCWHKT-IUCAKERBSA-N 0 0 279.362 -1.198 10 0 CAAERN CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@]34CO4)[C@]2(CO)C[C@H]1O ZINC000257749151 560041668 /nfs/dbraw/zinc/04/16/68/560041668.db2.gz ZAXZBJSXSOISTF-HACAKYLSSA-N 0 0 298.335 -1.046 10 0 endogenous,in-man CAAERN CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@](C)([C@@]34CO4)[C@]2(CO)C[C@H]1O ZINC000257749157 560041669 /nfs/dbraw/zinc/04/16/69/560041669.db2.gz ZAXZBJSXSOISTF-MVMUVVKYSA-N 0 0 298.335 -1.046 10 0 endogenous,in-man CAAERN O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000004095994 560193745 /nfs/dbraw/zinc/19/37/45/560193745.db2.gz CRXJVFIHZPTDKA-KAMPLNKDSA-O 0 0 286.260 -2.355 10 0 in-vitro CAAERN [NH3+][C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O ZINC000004097157 560194372 /nfs/dbraw/zinc/19/43/72/560194372.db2.gz CERZMXAJYMMUDR-LSRLBZCKSA-N 0 0 267.234 -4.049 10 0 in-vitro CAAERN Cc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1 ZINC000004098994 560196307 /nfs/dbraw/zinc/19/63/07/560196307.db2.gz AJQPXMGLDMXYMI-HOQQJHGQSA-N 0 0 261.230 -2.278 10 0 in-vitro CAAERN Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O ZINC000005941144 560203784 /nfs/dbraw/zinc/20/37/84/560203784.db2.gz UGRNVLGKAGREKS-YGBUUZGLSA-N 0 0 265.273 -1.316 10 0 in-vitro CAAERN C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)[O-] ZINC000013543526 560219406 /nfs/dbraw/zinc/21/94/06/560219406.db2.gz VWEWCZSUWOEEFM-WDSKDSINSA-N 0 0 274.277 -2.845 10 0 in-vitro CAAERN C[C@@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O ZINC000199120805 570379451 /nfs/dbraw/zinc/37/94/51/570379451.db2.gz SAHIJEYUSDHHGL-PGUSLYSISA-N 0 0 275.236 -1.694 10 0 CAAERN Nc1nc(=O)c2c([nH]1)NCC([C@@H](O)[C@@H](O)C=O)N2 ZINC000003869858 571684300 /nfs/dbraw/zinc/68/43/00/571684300.db2.gz YQIFAMYNGGOTFB-UJURSFKZSA-N 0 0 255.234 -2.436 10 0 endogenous,in-man CAAERN CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000001576326 571680703 /nfs/dbraw/zinc/68/07/03/571680703.db2.gz JMEWFDUAFKVAAT-PHDIDXHHSA-N 0 0 263.319 -1.488 10 0 endogenous,in-man CAAERN CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000001576324 571680846 /nfs/dbraw/zinc/68/08/46/571680846.db2.gz JMEWFDUAFKVAAT-RITPCOANSA-N 0 0 263.319 -1.488 10 0 endogenous,in-man CAAERN Nc1nc(=O)c2c([nH]1)NCC([C@H](O)[C@@H](O)C=O)N2 ZINC000004096580 571685546 /nfs/dbraw/zinc/68/55/46/571685546.db2.gz YQIFAMYNGGOTFB-NJGYIYPDSA-N 0 0 255.234 -2.436 10 0 endogenous,in-man CAAERN Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000012496482 571695411 /nfs/dbraw/zinc/69/54/11/571695411.db2.gz UTQUILVPBZEHTK-BUJSFMDZSA-N 0 0 258.230 -2.842 10 0 endogenous,in-man CAAERN NC(=O)C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307770 571753178 /nfs/dbraw/zinc/75/31/78/571753178.db2.gz QJMCHPGWFZZRID-BQBZGAKWSA-N 0 0 260.294 -2.113 10 0 endogenous,in-man CAAERN CSCC[C@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000040479108 571763252 /nfs/dbraw/zinc/76/32/52/571763252.db2.gz MUMXFARPYQTTSL-NKWVEPMBSA-N 0 0 277.346 -1.098 10 0 endogenous,in-man CAAERN O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040487040 571764001 /nfs/dbraw/zinc/76/40/01/571764001.db2.gz JZJSKYCAKGGJBO-HLTSFMKQSA-N 0 0 268.273 -1.756 10 0 endogenous,in-vitro CAAERN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000050027244 571767025 /nfs/dbraw/zinc/76/70/25/571767025.db2.gz PSZNHSNIGMJYOZ-RITPCOANSA-N 0 0 289.292 -2.379 10 0 endogenous,in-man CAAERN Nc1nc2c(c(=O)[nH]1)N[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)N2O ZINC000261496797 571862403 /nfs/dbraw/zinc/86/24/03/571862403.db2.gz KQZRTOGFDRQBSR-XASMAVHMSA-N 0 0 289.248 -3.213 10 0 endogenous,in-vitro CAAERN [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002020169 574411692 /nfs/dbraw/zinc/41/16/92/574411692.db2.gz LNLLNTMHVMIMOG-YUMQZZPRSA-N 0 0 275.305 -1.123 10 0 endogenous,in-vitro CAAERN [NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000002555106 574411888 /nfs/dbraw/zinc/41/18/88/574411888.db2.gz DRGKVKLJFBFMED-YUMQZZPRSA-N 0 0 275.305 -1.123 10 0 endogenous,in-vitro CAAERN Nc1nc2c(c(=O)[nH]1)N[C@@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O ZINC000031259175 574414024 /nfs/dbraw/zinc/41/40/24/574414024.db2.gz KQZRTOGFDRQBSR-BSEACVITSA-N 0 0 289.248 -3.626 10 0 endogenous,in-vitro CAAERN NC(=O)CC[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040479041 574414802 /nfs/dbraw/zinc/41/48/02/574414802.db2.gz BCLVLAZXTOULCD-ACZMJKKPSA-N 0 0 259.262 -2.456 10 0 endogenous,in-man CAAERN Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O ZINC000044608166 574414846 /nfs/dbraw/zinc/41/48/46/574414846.db2.gz UTQUILVPBZEHTK-RSWFSCQZSA-N 0 0 258.230 -2.842 10 0 endogenous,in-man CAAERN Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1=O ZINC000044608165 574414854 /nfs/dbraw/zinc/41/48/54/574414854.db2.gz UTQUILVPBZEHTK-VCGXYPBASA-N 0 0 258.230 -2.842 10 0 endogenous,in-man CAAERN NC(=[NH2+])NCCC[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000050027247 574414968 /nfs/dbraw/zinc/41/49/68/574414968.db2.gz QCGCETFHYOEVAI-RITPCOANSA-N 0 0 289.292 -2.379 10 0 endogenous,in-vitro CAAERN CC(=O)N1CCN(c2noc([C@H](N)CC(N)=O)n2)CC1 ZINC000757120696 582109000 /nfs/dbraw/zinc/10/90/00/582109000.db2.gz FLIZAAIFAVZWLC-MRVPVSSYSA-N 0 0 282.304 -1.387 10 0 CAAERN CC(=O)N1CCN(c2noc([C@@H](N)CC(N)=O)n2)CC1 ZINC000757120699 582109005 /nfs/dbraw/zinc/10/90/05/582109005.db2.gz FLIZAAIFAVZWLC-QMMMGPOBSA-N 0 0 282.304 -1.387 10 0 CAAERN O=S1(=O)CC[C@@]2(C1)NC[C@]1(COCCN1)CO2 ZINC000757142260 582109054 /nfs/dbraw/zinc/10/90/54/582109054.db2.gz KTMJFABDFZOEGZ-VHSXEESVSA-N 0 0 262.331 -1.520 10 0 CAAERN CN1CCOC[C@@]12CN[C@]1(CCS(=O)(=O)C1)OC2 ZINC000757145058 582109091 /nfs/dbraw/zinc/10/90/91/582109091.db2.gz ODBXLWZJMMDZAI-GHMZBOCLSA-N 0 0 276.358 -1.178 10 0 CAAERN C[C@H](C(N)=S)S(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757155877 582109114 /nfs/dbraw/zinc/10/91/14/582109114.db2.gz INHCYOIKBFUKKV-RFZPGFLSSA-N 0 0 251.333 -1.450 10 0 CAAERN CN1CCC[C@@H]1CNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000300689700 582109174 /nfs/dbraw/zinc/10/91/74/582109174.db2.gz IVQPQZRSIMAMAF-WDEREUQCSA-N 0 0 289.401 -1.027 10 0 CAAERN CNC(=O)NCC(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000408023329 582112053 /nfs/dbraw/zinc/11/20/53/582112053.db2.gz QRMVMOPNIPIGBC-BDAKNGLRSA-N 0 0 256.306 -1.543 10 0 CAAERN CN1CCO[C@H](CNC(=O)N2CCOCCN2)C1 ZINC000892827458 582112175 /nfs/dbraw/zinc/11/21/75/582112175.db2.gz RMUFDEOMMFFRBF-SNVBAGLBSA-N 0 0 258.322 -1.137 10 0 CAAERN Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cn2nccn2)cn1 ZINC000888093629 582112844 /nfs/dbraw/zinc/11/28/44/582112844.db2.gz LQYAVUFXXCEUSO-WDEREUQCSA-N 0 0 292.299 -1.026 10 0 CAAERN CNC(=O)[C@@H]1CCCN1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000170928558 582117166 /nfs/dbraw/zinc/11/71/66/582117166.db2.gz GQAZONUPIJBPIN-QWRGUYRKSA-N 0 0 296.371 -1.079 10 0 CAAERN NS(=O)(=O)C[C@H]1OCC[C@@]12CCS(=O)(=O)C2 ZINC000757213386 582169385 /nfs/dbraw/zinc/16/93/85/582169385.db2.gz SNYKYMCDZXATOV-SFYZADRCSA-N 0 0 269.344 -1.131 10 0 CAAERN CCN1CCN(C(=O)C[C@H]2CS(=O)(=O)CCN2)CC1 ZINC000124903996 582260111 /nfs/dbraw/zinc/26/01/11/582260111.db2.gz CKMKEZVRKVLFPQ-NSHDSACASA-N 0 0 289.401 -1.073 10 0 CAAERN CN(CCNC(=O)C[C@H]1CS(=O)(=O)CCN1)C1CC1 ZINC000125068653 582260163 /nfs/dbraw/zinc/26/01/63/582260163.db2.gz YVZJVHWOXQRLQO-JTQLQIEISA-N 0 0 289.401 -1.027 10 0 CAAERN CCOC(=O)[C@@H](C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125025941 582260231 /nfs/dbraw/zinc/26/02/31/582260231.db2.gz PDLJHXCCSLFFHN-RKDXNWHRSA-N 0 0 292.357 -1.169 10 0 CAAERN Cc1n[nH]cc1S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000129934131 582271375 /nfs/dbraw/zinc/27/13/75/582271375.db2.gz DCNAHECSASUPKN-SSDOTTSWSA-N 0 0 274.302 -1.407 10 0 CAAERN Cc1n[nH]c(C)c1S(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000129933233 582271376 /nfs/dbraw/zinc/27/13/76/582271376.db2.gz UXHAKLQWAQCNPV-MRVPVSSYSA-N 0 0 288.329 -1.099 10 0 CAAERN Cn1nnc(CN2CC[NH+]([C@]3(C(=O)[O-])CCOC3)CC2)n1 ZINC000886071777 582278169 /nfs/dbraw/zinc/27/81/69/582278169.db2.gz HRUVMIGFDYAARG-GFCCVEGCSA-N 0 0 296.331 -1.429 10 0 CAAERN O=C(CCN1C(=O)CCC1=O)N1CCOC[C@H]1CO ZINC000168572526 656046805 /nfs/dbraw/zinc/04/68/05/656046805.db2.gz QRBSGIOBCRHUER-SECBINFHSA-N 0 0 270.285 -1.255 10 0 CAAERN CC[C@@H](NC(=O)C[C@H]1CS(=O)(=O)CCN1)C(=O)OC ZINC000311588119 656064235 /nfs/dbraw/zinc/06/42/35/656064235.db2.gz WYNSJDHLNVRFPI-DTWKUNHWSA-N 0 0 292.357 -1.169 10 0 CAAERN CC[C@@H](NC(=O)C[C@@H]1CS(=O)(=O)CCN1)C(=O)OC ZINC000311588121 656064285 /nfs/dbraw/zinc/06/42/85/656064285.db2.gz WYNSJDHLNVRFPI-RKDXNWHRSA-N 0 0 292.357 -1.169 10 0 CAAERN CC[C@H](NC(=O)C[C@@H]1CS(=O)(=O)CCN1)C(=O)OC ZINC000311588118 656064420 /nfs/dbraw/zinc/06/44/20/656064420.db2.gz WYNSJDHLNVRFPI-BDAKNGLRSA-N 0 0 292.357 -1.169 10 0 CAAERN CN1N=C(C(=O)N2CCOC[C@@H]2CO)CCC1=O ZINC000168474212 656064875 /nfs/dbraw/zinc/06/48/75/656064875.db2.gz RPXZHLPQOJEPKQ-QMMMGPOBSA-N 0 0 255.274 -1.186 10 0 CAAERN O=C(NC[C@H]1COCCO1)N[C@@H]1CCCNC1=O ZINC000332738168 656079770 /nfs/dbraw/zinc/07/97/70/656079770.db2.gz AHAXTJWJYDEDHO-DTWKUNHWSA-N 0 0 257.290 -1.020 10 0 CAAERN CCOC(=O)[C@@H](N)C(=O)NC[C@H](O)C(F)(F)F ZINC000233676688 656111415 /nfs/dbraw/zinc/11/14/15/656111415.db2.gz LIGGVPVUDIECHJ-WHFBIAKZSA-N 0 0 258.196 -1.084 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)c2cnsn2)C1 ZINC000310407442 656125471 /nfs/dbraw/zinc/12/54/71/656125471.db2.gz VXNZRETWYBSKSS-VIFPVBQESA-N 0 0 256.287 -1.010 10 0 CAAERN COC(=O)CCCS(=O)(=O)N1CCOC[C@@H]1CO ZINC000168044526 656131332 /nfs/dbraw/zinc/13/13/32/656131332.db2.gz OWVUPUFDOUBJGE-VIFPVBQESA-N 0 0 281.330 -1.038 10 0 CAAERN O=C(CCN1CCOCC1)N1CCOC[C@@H]1CO ZINC000169805649 656164341 /nfs/dbraw/zinc/16/43/41/656164341.db2.gz DNWIECWBXCBMAO-NSHDSACASA-N 0 0 258.318 -1.072 10 0 CAAERN C[C@@H](O)[C@H](C)NC(=O)Cn1ccc(=O)n(C)c1=O ZINC000346436487 656164485 /nfs/dbraw/zinc/16/44/85/656164485.db2.gz WNTSIBOIHYNMQU-JGVFFNPUSA-N 0 0 255.274 -1.568 10 0 CAAERN C/C=C\[C@H](O)C(=O)NC[C@H](O)CN1CCOCC1 ZINC000900150425 656165728 /nfs/dbraw/zinc/16/57/28/656165728.db2.gz IUYYQZIUXBRGSN-NPRAVPSUSA-N 0 0 258.318 -1.267 10 0 CAAERN CN1CCO[C@H](CNC(=O)[C@@H]2OCCN(C)C2=O)C1 ZINC000900437122 656166945 /nfs/dbraw/zinc/16/69/45/656166945.db2.gz AUUXULYQKMKBMR-ZJUUUORDSA-N 0 0 271.317 -1.710 10 0 CAAERN Cn1cc(C(=O)NC[C@H]2CN(C)CCO2)n(C)c1=O ZINC000900440665 656167038 /nfs/dbraw/zinc/16/70/38/656167038.db2.gz WUVRSUHWWOHGJK-VIFPVBQESA-N 0 0 268.317 -1.216 10 0 CAAERN CN1CCO[C@@H](CNC(=O)[C@H]2OCCN(C)C2=O)C1 ZINC000900437121 656167187 /nfs/dbraw/zinc/16/71/87/656167187.db2.gz AUUXULYQKMKBMR-VHSXEESVSA-N 0 0 271.317 -1.710 10 0 CAAERN Cc1nn(CC(=O)N2CCOC[C@H]2CO)c(=O)n1C ZINC000912414869 656259638 /nfs/dbraw/zinc/25/96/38/656259638.db2.gz QCYRSIPEEPOMPD-SECBINFHSA-N 0 0 270.289 -1.890 10 0 CAAERN O=C(CN1CCNC(=O)C1)N1CCOC[C@@H]1CO ZINC000912429777 656259869 /nfs/dbraw/zinc/25/98/69/656259869.db2.gz CNXUWTVFHVQZMY-VIFPVBQESA-N 0 0 257.290 -2.362 10 0 CAAERN C[C@@H]1CN(C)C[C@H](C(=O)N2CC(O)(C(N)=O)C2)O1 ZINC000913071784 656270207 /nfs/dbraw/zinc/27/02/07/656270207.db2.gz ZPKCKFIHHVGBSJ-HTQZYQBOSA-N 0 0 257.290 -2.236 10 0 CAAERN C[C@H]1CN(C)C[C@H](C(=O)Nn2ccc(=O)[nH]c2=O)O1 ZINC000913239705 656279663 /nfs/dbraw/zinc/27/96/63/656279663.db2.gz PPAHYMAFPJIXRY-JGVFFNPUSA-N 0 0 268.273 -1.262 10 0 CAAERN CN1CCC[C@@H]1CNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000226084296 656302216 /nfs/dbraw/zinc/30/22/16/656302216.db2.gz IVQPQZRSIMAMAF-GHMZBOCLSA-N 0 0 289.401 -1.027 10 0 CAAERN CN1CCC[C@H]1CNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000226084306 656302312 /nfs/dbraw/zinc/30/23/12/656302312.db2.gz IVQPQZRSIMAMAF-MNOVXSKESA-N 0 0 289.401 -1.027 10 0 CAAERN N#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)nc1N ZINC000168195926 656305630 /nfs/dbraw/zinc/30/56/30/656305630.db2.gz MDWFCNXLWFANLX-JVZYCSMKSA-N 0 0 268.229 -2.691 10 0 CAAERN COCCN1C[C@H](C(=O)N2CCOC[C@@H]2CO)CC1=O ZINC000168573043 656306218 /nfs/dbraw/zinc/30/62/18/656306218.db2.gz BSMIPKNMUJPHDZ-MNOVXSKESA-N 0 0 286.328 -1.299 10 0 CAAERN COCCN1C[C@H](C(=O)N2CCOC[C@H]2CO)CC1=O ZINC000168573231 656306391 /nfs/dbraw/zinc/30/63/91/656306391.db2.gz BSMIPKNMUJPHDZ-GHMZBOCLSA-N 0 0 286.328 -1.299 10 0 CAAERN O=C(CCN1C(=O)CCC1=O)N1CCOC[C@@H]1CO ZINC000168572440 656306452 /nfs/dbraw/zinc/30/64/52/656306452.db2.gz QRBSGIOBCRHUER-VIFPVBQESA-N 0 0 270.285 -1.255 10 0 CAAERN NC(=O)[C@]1(O)CCCN(C(=O)[C@@H]2CSC(=O)N2)C1 ZINC000311192743 656315859 /nfs/dbraw/zinc/31/58/59/656315859.db2.gz GJUCVXKYUAWCNS-WKEGUHRASA-N 0 0 273.314 -1.350 10 0 CAAERN NC(=O)[C@@]1(O)CCCN(C(=O)C2=COCCO2)C1 ZINC000311198329 656318111 /nfs/dbraw/zinc/31/81/11/656318111.db2.gz JERFAOWWSUKSFR-LLVKDONJSA-N 0 0 256.258 -1.287 10 0 CAAERN CCOC(=O)[C@H](N)C(=O)NC[C@@H](O)C(F)(F)F ZINC000233708492 656384928 /nfs/dbraw/zinc/38/49/28/656384928.db2.gz LIGGVPVUDIECHJ-RFZPGFLSSA-N 0 0 258.196 -1.084 10 0 CAAERN O=c1c2c([n-]n1CCO)CN(C[C@@]1(O)CCC[NH2+]C1)CC2 ZINC000072423610 656465212 /nfs/dbraw/zinc/46/52/12/656465212.db2.gz PLGLNUBJHSSYRT-CQSZACIVSA-N 0 0 296.371 -1.359 10 0 CAAERN CCS(=O)(=O)CCN1CC(NC(=O)COC)C1 ZINC000185089828 656466266 /nfs/dbraw/zinc/46/62/66/656466266.db2.gz ORHFGGYDMYXIQU-UHFFFAOYSA-N 0 0 264.347 -1.132 10 0 CAAERN C[C@@H](C(=O)NC[C@@H](O)C(F)(F)F)N1CCNCC1=O ZINC000705761696 656775235 /nfs/dbraw/zinc/77/52/35/656775235.db2.gz LDXQCOGMWSYRAG-NKWVEPMBSA-N 0 0 283.250 -1.154 10 0 CAAERN CN1N=C(C(=O)N[C@@H]2CCOC[C@@H]2O)CCC1=O ZINC000706788117 656787081 /nfs/dbraw/zinc/78/70/81/656787081.db2.gz GISPGQRZTJKLJN-APPZFPTMSA-N 0 0 255.274 -1.139 10 0 CAAERN CC(C)S(=O)(=O)CCN1CCOC[C@@H]1C(N)=O ZINC000092229233 656912765 /nfs/dbraw/zinc/91/27/65/656912765.db2.gz OGYDWSLXJPDPGW-SECBINFHSA-N 0 0 264.347 -1.004 10 0 CAAERN COC(=O)[C@@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1C ZINC000094818717 656921329 /nfs/dbraw/zinc/92/13/29/656921329.db2.gz FXKMTCRJGRLXEH-JGVFFNPUSA-N 0 0 253.262 -1.059 10 0 CAAERN N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N ZINC000096220804 656969184 /nfs/dbraw/zinc/96/91/84/656969184.db2.gz MDWFCNXLWFANLX-JXOAFFINSA-N 0 0 268.229 -2.691 10 0 CAAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)nc2N ZINC000013560602 775586612 /nfs/dbraw/zinc/58/66/12/775586612.db2.gz KHPCBZYTDJCPHW-GITKWUPZSA-N 0 0 296.287 -2.008 10 0 CAAERN