smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCCC(=O)NCCc1c[nH+]c[nH]1 ZINC000040493529 398194927 /nfs/dbraw/zinc/19/49/27/398194927.db2.gz KZIMLUFVKJLCCH-UHFFFAOYSA-N 0 2 225.248 0.323 50 0 investigational BCAALN O=C([O-])CCCC(=O)NCCc1c[nH]c[nH+]1 ZINC000040493529 398194931 /nfs/dbraw/zinc/19/49/31/398194931.db2.gz KZIMLUFVKJLCCH-UHFFFAOYSA-N 0 2 225.248 0.323 50 0 investigational BCAALN O=C([O-])[C@H]1CS[C@@H](c2cccnc2)[NH2+]1 ZINC000000295202 342682505 /nfs/dbraw/zinc/68/25/05/342682505.db2.gz FSNGLHIMQHWTNF-SFYZADRCSA-N 0 2 210.258 0.870 50 0 BCAALN O=c1[nH]c(=S)[nH]c(O)c1C1CCCCC1 ZINC000002493655 342721377 /nfs/dbraw/zinc/72/13/77/342721377.db2.gz VDDKMRWZYDZMHL-UHFFFAOYSA-N 0 2 226.301 0.714 50 0 BCAALN Cc1cc(C)n(-c2nnc(C)c(=O)[nH]2)n1 ZINC000008680825 342801966 /nfs/dbraw/zinc/80/19/66/342801966.db2.gz LGDSNJPELVQDAX-UHFFFAOYSA-N 0 2 205.221 0.688 50 0 BCAALN Cc1cc2oc(=O)cc(O)c2c(=O)n1C ZINC000006666840 342780490 /nfs/dbraw/zinc/78/04/90/342780490.db2.gz BJDNJMHBEVJMMF-UHFFFAOYSA-N 0 2 207.185 0.506 50 0 BCAALN O=C([O-])[C@H]1CS[C@@H](c2ccncc2)[NH2+]1 ZINC000008450255 342799174 /nfs/dbraw/zinc/79/91/74/342799174.db2.gz IYYUJCKJSSPXQQ-SFYZADRCSA-N 0 2 210.258 0.870 50 0 in-vitro BCAALN CC(=O)Nc1cc(O)c2nonc2c1O ZINC000000492315 346863853 /nfs/dbraw/zinc/86/38/53/346863853.db2.gz ICUYWQDPJSRQSZ-UHFFFAOYSA-N 0 2 209.161 0.592 50 0 BCAALN Nc1cnn(-c2ccccc2)c(=O)c1O ZINC000012377073 342850393 /nfs/dbraw/zinc/85/03/93/342850393.db2.gz VMNLQMYHOCISIH-UHFFFAOYSA-N 0 2 203.201 0.520 50 0 BCAALN Cc1ccc(N2CCn3c2n[nH]c(=O)c3=O)cc1 ZINC000034936020 343280959 /nfs/dbraw/zinc/28/09/59/343280959.db2.gz FLHCWVXDKYDBLD-UHFFFAOYSA-N 0 2 244.254 0.804 50 0 BCAALN Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 ZINC000035763510 343303952 /nfs/dbraw/zinc/30/39/52/343303952.db2.gz CSPMGNXUVSHZTM-UHFFFAOYSA-N 0 2 238.272 0.793 50 0 BCAALN CC(C)C[C@@H](NC(=O)Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000585134830 344147370 /nfs/dbraw/zinc/14/73/70/344147370.db2.gz LCKWRRFRBMMRMS-MRVPVSSYSA-N 0 2 239.275 0.568 50 0 BCAALN COC(=O)c1n[nH]c(NC(=O)C(F)(F)F)n1 ZINC000006372143 346400813 /nfs/dbraw/zinc/40/08/13/346400813.db2.gz YPWSURTUOLCXSY-UHFFFAOYSA-N 0 2 238.125 0.092 50 0 BCAALN O=C([O-])C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000390829353 350128255 /nfs/dbraw/zinc/12/82/55/350128255.db2.gz YAOLWJNLJFDMIZ-UHFFFAOYSA-N 0 2 245.242 0.183 50 0 BCAALN Cc1nn(C)cc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000005577078 180381864 /nfs/dbraw/zinc/38/18/64/180381864.db2.gz DBEAJUWJEQROSB-HTQZYQBOSA-N 0 2 227.289 0.517 50 0 BCAALN C[N@H+]1CC[C@H](NC(=O)c2n[nH]c3ccccc32)C1 ZINC000048919801 188297571 /nfs/dbraw/zinc/29/75/71/188297571.db2.gz IRPALRHUXNHJRC-VIFPVBQESA-N 0 2 244.298 0.997 50 0 BCAALN NC(=O)Cn1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000021814508 181248041 /nfs/dbraw/zinc/24/80/41/181248041.db2.gz GVVKXFANMHTPIJ-UHFFFAOYSA-N 0 2 219.200 0.220 50 0 BCAALN Cn1cc[nH+]c1-c1cnc(C(=O)[O-])nc1 ZINC000675069825 538499103 /nfs/dbraw/zinc/49/91/03/538499103.db2.gz KWOVIHAOUYXABG-UHFFFAOYSA-N 0 2 204.189 0.575 50 0 BCAALN CC(C)[C@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302257 356830647 /nfs/dbraw/zinc/83/06/47/356830647.db2.gz GNZRGLZYVRJVLS-VHSXEESVSA-N 0 2 242.319 0.696 50 0 BCAALN CC(C)[C@H](C)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302257 356830650 /nfs/dbraw/zinc/83/06/50/356830650.db2.gz GNZRGLZYVRJVLS-VHSXEESVSA-N 0 2 242.319 0.696 50 0 BCAALN CCCc1nnc(NS(C)(=O)=O)s1 ZINC000028250651 358034283 /nfs/dbraw/zinc/03/42/83/358034283.db2.gz WWVUSWUBINRBKN-UHFFFAOYSA-N 0 2 221.307 0.862 50 0 BCAALN O=C(Nc1ccccc1)C(O)(O)C(F)(F)F ZINC000096171758 182374174 /nfs/dbraw/zinc/37/41/74/182374174.db2.gz SXOLQDMIGBBKCP-UHFFFAOYSA-N 0 2 235.161 0.868 50 0 BCAALN O=C1Nc2ccccc2C12NC(=O)NC(=O)N2 ZINC000000210429 182795107 /nfs/dbraw/zinc/79/51/07/182795107.db2.gz WNCMJOCNPTZTLF-UHFFFAOYSA-N 0 2 232.199 0.018 50 0 BCAALN O=c1cc(O)[nH]c(=O)n1Cc1ccc(F)cc1 ZINC000096411539 384460175 /nfs/dbraw/zinc/46/01/75/384460175.db2.gz HOEYDKSALYVOCO-UHFFFAOYSA-N 0 2 236.202 0.430 50 0 BCAALN O=c1cc(O)n(Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000096411539 384460179 /nfs/dbraw/zinc/46/01/79/384460179.db2.gz HOEYDKSALYVOCO-UHFFFAOYSA-N 0 2 236.202 0.430 50 0 BCAALN Cc1cc(C[N@@H+](C)Cc2c[nH]nc2C(=O)[O-])[nH]n1 ZINC000097636717 384539602 /nfs/dbraw/zinc/53/96/02/384539602.db2.gz PUSPKFCQPMSNCP-UHFFFAOYSA-N 0 2 249.274 0.771 50 0 BCAALN Cc1cc(C[N@H+](C)Cc2c[nH]nc2C(=O)[O-])[nH]n1 ZINC000097636717 384539610 /nfs/dbraw/zinc/53/96/10/384539610.db2.gz PUSPKFCQPMSNCP-UHFFFAOYSA-N 0 2 249.274 0.771 50 0 BCAALN O=c1[nH]nc(CNc2ncc(Cl)cn2)[nH]1 ZINC000095411581 384732974 /nfs/dbraw/zinc/73/29/74/384732974.db2.gz JHQHUFGPZWRZKW-UHFFFAOYSA-N 0 2 226.627 0.154 50 0 BCAALN c1ccc(C[N@@H+]2CCO[C@@H](c3nnn[n-]3)C2)cc1 ZINC000060276593 385078040 /nfs/dbraw/zinc/07/80/40/385078040.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N 0 2 245.286 0.773 50 0 BCAALN c1ccc(C[N@H+]2CCO[C@@H](c3nnn[n-]3)C2)cc1 ZINC000060276593 385078064 /nfs/dbraw/zinc/07/80/64/385078064.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N 0 2 245.286 0.773 50 0 BCAALN c1ccc(CN2CCO[C@@H](c3nn[nH]n3)C2)cc1 ZINC000060276593 385078086 /nfs/dbraw/zinc/07/80/86/385078086.db2.gz NTUBGCSUPDGRHM-LLVKDONJSA-N 0 2 245.286 0.773 50 0 BCAALN Nn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000071328248 387101629 /nfs/dbraw/zinc/10/16/29/387101629.db2.gz XGRSNPIYXXMRPD-UHFFFAOYSA-N 0 2 237.240 0.502 50 0 BCAALN CCONC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000008768042 388408339 /nfs/dbraw/zinc/40/83/39/388408339.db2.gz UQEHLJWSKUWQHZ-UHFFFAOYSA-N 0 2 233.227 0.604 50 0 BCAALN CC(Nc1ccccc1)=C1C(=O)NC(=O)NC1=O ZINC000008974359 388412442 /nfs/dbraw/zinc/41/24/42/388412442.db2.gz DBKKKULAPCKESM-UHFFFAOYSA-N 0 2 245.238 0.739 50 0 BCAALN C[C@H](CN(C)c1nc[nH+]c(N)c1Cl)C(=O)[O-] ZINC000263556025 135360087 /nfs/dbraw/zinc/36/00/87/135360087.db2.gz OIICLZHOXQWDQH-RXMQYKEDSA-N 0 2 244.682 0.869 50 0 BCAALN C[C@H](CN(C)c1[nH+]cnc(N)c1Cl)C(=O)[O-] ZINC000263556025 135360089 /nfs/dbraw/zinc/36/00/89/135360089.db2.gz OIICLZHOXQWDQH-RXMQYKEDSA-N 0 2 244.682 0.869 50 0 BCAALN CCC(=O)NS(=O)(=O)c1ccc(C)nc1 ZINC000225473273 168234450 /nfs/dbraw/zinc/23/44/50/168234450.db2.gz YRNHJHLNKVBTCT-UHFFFAOYSA-N 0 2 228.273 0.605 50 0 BCAALN CCNc1nc(NC(C)C)nc(C(=O)[O-])[nH+]1 ZINC000000305833 170176674 /nfs/dbraw/zinc/17/66/74/170176674.db2.gz VGVFODPTQGUVTN-UHFFFAOYSA-N 0 2 225.252 0.822 50 0 BCAALN CCNc1nc(NC(C)C)[nH+]c(C(=O)[O-])n1 ZINC000000305833 170176675 /nfs/dbraw/zinc/17/66/75/170176675.db2.gz VGVFODPTQGUVTN-UHFFFAOYSA-N 0 2 225.252 0.822 50 0 BCAALN CCOC(=O)C(=O)[C@H]1c2ccccc2NC1=O ZINC000100368408 170183876 /nfs/dbraw/zinc/18/38/76/170183876.db2.gz UXGCSFRJKPEYBN-SECBINFHSA-N 0 2 233.223 0.855 50 0 BCAALN CCOC(=O)[C@@H]([NH3+])/C=C(\C)C[P@@](=O)([O-])O ZINC000002022218 170252216 /nfs/dbraw/zinc/25/22/16/170252216.db2.gz OKDOWCKDTWNRCB-KNIZRNDPSA-N 0 2 237.192 0.001 50 0 in-vitro BCAALN CCOC(=O)[C@@H]([NH3+])/C=C(\C)C[P@](=O)([O-])O ZINC000002022218 170252218 /nfs/dbraw/zinc/25/22/18/170252218.db2.gz OKDOWCKDTWNRCB-KNIZRNDPSA-N 0 2 237.192 0.001 50 0 in-vitro BCAALN CCOC(=O)c1sc(C)c2c1[nH]nnc2=O ZINC000005686437 170310700 /nfs/dbraw/zinc/31/07/00/170310700.db2.gz KCUJXBPYQITYQH-UHFFFAOYSA-N 0 2 239.256 0.865 50 0 BCAALN CCO[C@@H](C)c1nccn1Cc1n[nH]c(=O)[nH]1 ZINC000329620046 170476553 /nfs/dbraw/zinc/47/65/53/170476553.db2.gz MLVZIXGIKVZVIP-ZETCQYMHSA-N 0 2 237.263 0.853 50 0 BCAALN CCc1nc(CS(=O)(=O)c2ncc[nH]2)n[nH]1 ZINC000097164111 172055876 /nfs/dbraw/zinc/05/58/76/172055876.db2.gz KMZXPDJEABBUNV-UHFFFAOYSA-N 0 2 241.276 0.064 50 0 BCAALN CNC(=O)C(=O)C=C(O)c1ccccc1 ZINC000105423974 173212561 /nfs/dbraw/zinc/21/25/61/173212561.db2.gz JTKJPIZRLLAIHP-UHFFFAOYSA-N 0 2 205.213 0.575 50 0 BCAALN COc1ccc(NCc2n[nH]c(=O)[nH]2)cc1 ZINC000036559159 175153406 /nfs/dbraw/zinc/15/34/06/175153406.db2.gz LLDMERDQHLIXFX-UHFFFAOYSA-N 0 2 220.232 0.719 50 0 BCAALN COc1ccccc1Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000005046898 175321635 /nfs/dbraw/zinc/32/16/35/175321635.db2.gz YJKMLAOJCPFDCR-UHFFFAOYSA-N 0 2 248.238 0.220 50 0 BCAALN C[C@@H](OC(=O)c1cc(F)c(O)c(F)c1)C(N)=O ZINC000095407052 176001686 /nfs/dbraw/zinc/00/16/86/176001686.db2.gz RPRPSPMHXFQMQW-SCSAIBSYSA-N 0 2 245.181 0.701 50 0 BCAALN CO[C@@H]1COCC[C@H]1CNc1nc(C)ns1 ZINC000649415861 398216431 /nfs/dbraw/zinc/21/64/31/398216431.db2.gz JMTYOLYQAUKHPP-DTWKUNHWSA-N 0 2 243.332 0.732 50 0 BCAALN O=C1NC(=O)[C@]23CCCc4cccc(c42)C(=O)[C@@H]13 ZINC000000119857 342675393 /nfs/dbraw/zinc/67/53/93/342675393.db2.gz KWUXACIWMYKRCI-IINYFYTJSA-N 0 2 241.246 0.730 50 0 BCAALN O=C([O-])c1ccoc1C[NH+]1CCOCC1 ZINC000000316337 342683093 /nfs/dbraw/zinc/68/30/93/342683093.db2.gz WSBKJYRHFNGTRA-UHFFFAOYSA-N 0 2 211.217 0.810 50 0 BCAALN O=S1(=O)CC[C@@H](Cc2n[nH]c(=S)o2)C1 ZINC000004218385 342744530 /nfs/dbraw/zinc/74/45/30/342744530.db2.gz JOTGICFDWDTKPC-YFKPBYRVSA-N 0 2 234.302 0.709 50 0 BCAALN O=S1(=O)CC[C@H](c2n[nH]c(=S)o2)C1 ZINC000004218422 342744663 /nfs/dbraw/zinc/74/46/63/342744663.db2.gz WFADEPCKDGPHSQ-BYPYZUCNSA-N 0 2 220.275 0.634 50 0 BCAALN O=C1NC(=O)N(CCC2=CCCCC2)C1=O ZINC000003374943 342732903 /nfs/dbraw/zinc/73/29/03/342732903.db2.gz NRUFLMQCHNBGDR-UHFFFAOYSA-N 0 2 222.244 0.955 50 0 BCAALN CC(C)CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022148712 343042393 /nfs/dbraw/zinc/04/23/93/343042393.db2.gz JESHHVHCSQTFBN-SECBINFHSA-N 0 2 239.275 0.568 50 0 BCAALN CC(C)CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022148712 343042394 /nfs/dbraw/zinc/04/23/94/343042394.db2.gz JESHHVHCSQTFBN-SECBINFHSA-N 0 2 239.275 0.568 50 0 BCAALN O=c1[nH]nc2n(c1=O)CCN2c1ccccc1 ZINC000034936016 343280773 /nfs/dbraw/zinc/28/07/73/343280773.db2.gz HHXMKBWNMAMAOR-UHFFFAOYSA-N 0 2 230.227 0.496 50 0 BCAALN C[C@H](Cn1cc[nH+]c1)NC(=O)C1([NH3+])CCCC1 ZINC000037616217 343349602 /nfs/dbraw/zinc/34/96/02/343349602.db2.gz JAIJNYBWJDIEJL-SNVBAGLBSA-N 0 2 236.319 0.659 50 0 BCAALN CC[C@H](O)C(F)(F)C(O)(O)C(F)(F)F ZINC000005476250 346618988 /nfs/dbraw/zinc/61/89/88/346618988.db2.gz PXVCBGPRJSKCAW-VKHMYHEASA-N 0 2 224.125 0.636 50 0 BCAALN O=C([O-])Cn1ncc2c1nc[nH+]c2N1CCCC1 ZINC000070451341 182499051 /nfs/dbraw/zinc/49/90/51/182499051.db2.gz KDOYHZSQNOCFII-UHFFFAOYSA-N 0 2 247.258 0.511 50 0 BCAALN O=c1[nH]c(NCCO)nnc1Cc1ccccc1 ZINC000017721195 183081176 /nfs/dbraw/zinc/08/11/76/183081176.db2.gz YUUQROBENAJVFK-UHFFFAOYSA-N 0 2 246.270 0.572 50 0 BCAALN O=C1O[C@H](c2c(O)nc[nH]c2=O)c2ccccc21 ZINC000011691403 384016877 /nfs/dbraw/zinc/01/68/77/384016877.db2.gz FJHIJMAFSQKWAN-VIFPVBQESA-N 0 2 244.206 0.735 50 0 BCAALN O=C([O-])[C@H]1C[N@H+](Cc2ccccc2)CC1=O ZINC000103622183 384782672 /nfs/dbraw/zinc/78/26/72/384782672.db2.gz WAQWKBNCMREKAE-JTQLQIEISA-N 0 2 219.240 0.772 50 0 BCAALN O=C([O-])[C@H]1C[N@@H+](Cc2ccccc2)CC1=O ZINC000103622183 384782676 /nfs/dbraw/zinc/78/26/76/384782676.db2.gz WAQWKBNCMREKAE-JTQLQIEISA-N 0 2 219.240 0.772 50 0 BCAALN O=S(=O)(Cc1nn[nH]n1)c1ccccc1 ZINC000034145465 386429882 /nfs/dbraw/zinc/42/98/82/386429882.db2.gz NLZPOVSMVDBLDJ-UHFFFAOYSA-N 0 2 224.245 0.174 50 0 BCAALN O=C(CC1=NC(=O)NC1=O)c1ccccc1 ZINC000101100394 387469390 /nfs/dbraw/zinc/46/93/90/387469390.db2.gz NVFSPKISVSDCPX-UHFFFAOYSA-N 0 2 216.196 0.950 50 0 BCAALN CCC[C@H](C)NC(=O)Cn1[nH]c(=O)ccc1=O ZINC000089949465 388375576 /nfs/dbraw/zinc/37/55/76/388375576.db2.gz KVNAICXWFRLLQN-QMMMGPOBSA-N 0 2 239.275 0.254 50 0 BCAALN O=C([O-])c1ccc(N2CCOCC2)[nH+]c1 ZINC000000158858 132312779 /nfs/dbraw/zinc/31/27/79/132312779.db2.gz XXDSDFLDYNISKD-UHFFFAOYSA-N 0 2 208.217 0.616 50 0 BCAALN O=C([O-])c1cccc(N2CCOCC2)[nH+]1 ZINC000003272872 132315456 /nfs/dbraw/zinc/31/54/56/132315456.db2.gz SAZSDHZXRMXESN-UHFFFAOYSA-N 0 2 208.217 0.616 50 0 BCAALN CS(=O)(=O)Nc1nc2ccc(F)cn2n1 ZINC000170599512 410520905 /nfs/dbraw/zinc/52/09/05/410520905.db2.gz YYSFSXODARMEGY-UHFFFAOYSA-N 0 2 230.224 0.240 50 0 BCAALN CCn1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)n1 ZINC000034926100 172199327 /nfs/dbraw/zinc/19/93/27/172199327.db2.gz KKLBTWRDGHHNJP-IUCAKERBSA-N 0 2 241.316 1.000 50 0 BCAALN C[C@H](OC(=O)c1cc(F)c(O)c(F)c1)C(N)=O ZINC000095407051 177020612 /nfs/dbraw/zinc/02/06/12/177020612.db2.gz RPRPSPMHXFQMQW-BYPYZUCNSA-N 0 2 245.181 0.701 50 0 BCAALN O=C([O-])C1(C(=O)NCc2c[nH+]c[nH]2)CCC1 ZINC000084081463 491121204 /nfs/dbraw/zinc/12/12/04/491121204.db2.gz KTASAISUHRUDGU-UHFFFAOYSA-N 0 2 223.232 0.281 50 0 BCAALN O=C([O-])C1(C(=O)NCc2c[nH]c[nH+]2)CCC1 ZINC000084081463 491121205 /nfs/dbraw/zinc/12/12/05/491121205.db2.gz KTASAISUHRUDGU-UHFFFAOYSA-N 0 2 223.232 0.281 50 0 BCAALN NNc1[n-]c2nc3ccccc3c-2n[nH+]1 ZINC000000053158 342671736 /nfs/dbraw/zinc/67/17/36/342671736.db2.gz YLPMAXDBFIGJGF-UHFFFAOYSA-N 0 2 200.205 0.792 50 0 BCAALN C[C@@H](NC(=O)Cc1cn2ccccc2[nH+]1)C(=O)[O-] ZINC000037434689 538963048 /nfs/dbraw/zinc/96/30/48/538963048.db2.gz ZBWIWSHWIGKQDR-MRVPVSSYSA-N 0 2 247.254 0.466 50 0 BCAALN CO[C@@H]1CC[N@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000386667491 539013653 /nfs/dbraw/zinc/01/36/53/539013653.db2.gz NSVUTRHXKQILHJ-SSDOTTSWSA-N 0 2 226.232 0.594 50 0 BCAALN CO[C@@H]1CC[N@@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000386667491 539013654 /nfs/dbraw/zinc/01/36/54/539013654.db2.gz NSVUTRHXKQILHJ-SSDOTTSWSA-N 0 2 226.232 0.594 50 0 BCAALN CO[C@H]1CC[N@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000386667492 539013711 /nfs/dbraw/zinc/01/37/11/539013711.db2.gz NSVUTRHXKQILHJ-ZETCQYMHSA-N 0 2 226.232 0.594 50 0 BCAALN CO[C@H]1CC[N@@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000386667492 539013713 /nfs/dbraw/zinc/01/37/13/539013713.db2.gz NSVUTRHXKQILHJ-ZETCQYMHSA-N 0 2 226.232 0.594 50 0 BCAALN CONC(=O)Cn1c2ccccc2sc1=O ZINC000023115179 343059140 /nfs/dbraw/zinc/05/91/40/343059140.db2.gz LWBIGQCPKUIFHZ-UHFFFAOYSA-N 0 2 238.268 0.741 50 0 BCAALN C[N@H+](CC(=O)[O-])CC(=O)N1CCc2ccccc21 ZINC000035304525 343293147 /nfs/dbraw/zinc/29/31/47/343293147.db2.gz AQJCFRCUYKATHZ-UHFFFAOYSA-N 0 2 248.282 0.592 50 0 BCAALN C[N@@H+](CC(=O)[O-])CC(=O)N1CCc2ccccc21 ZINC000035304525 343293149 /nfs/dbraw/zinc/29/31/49/343293149.db2.gz AQJCFRCUYKATHZ-UHFFFAOYSA-N 0 2 248.282 0.592 50 0 BCAALN Cc1nn(Cc2ccccc2)c(=O)[nH]c1=O ZINC000000195072 344622135 /nfs/dbraw/zinc/62/21/35/344622135.db2.gz JQRLVJUJBNDOAZ-UHFFFAOYSA-N 0 2 217.228 0.288 50 0 BCAALN Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1 ZINC000100125499 180059869 /nfs/dbraw/zinc/05/98/69/180059869.db2.gz AXJGGGCIXOLGJL-UHFFFAOYSA-N 0 2 204.233 0.605 50 0 BCAALN O=C(Cc1nn[nH]n1)c1cc(Cl)ccc1O ZINC000039930123 182061403 /nfs/dbraw/zinc/06/14/03/182061403.db2.gz JLNZXKZTACLCCQ-UHFFFAOYSA-N 0 2 238.634 0.984 50 0 BCAALN S=c1[nH]nc2nnc3ccccc3n21 ZINC000015923510 183316588 /nfs/dbraw/zinc/31/65/88/183316588.db2.gz JWXIEVCLWJHLBS-UHFFFAOYSA-N 0 2 203.230 0.961 50 0 BCAALN Nc1[nH+]cccc1NC(=O)CCCC(=O)[O-] ZINC000001301203 383893309 /nfs/dbraw/zinc/89/33/09/383893309.db2.gz KAABEDMMTOQQPL-UHFFFAOYSA-N 0 2 223.232 0.857 50 0 BCAALN CCONC(=O)CNC(=O)c1ccccc1 ZINC000032902774 384438371 /nfs/dbraw/zinc/43/83/71/384438371.db2.gz HKZCHUYRKRNNTA-UHFFFAOYSA-N 0 2 222.244 0.484 50 0 BCAALN O=C([O-])c1cccc(NC[C@@]2(O)CCOC2)[nH+]1 ZINC000227168177 385101802 /nfs/dbraw/zinc/10/18/02/385101802.db2.gz GVIWLHBLFWFQMC-NSHDSACASA-N 0 2 238.243 0.343 50 0 BCAALN O=C([O-])C[C@H](c1cccnc1)[NH+]1CCOCC1 ZINC000032918880 385192615 /nfs/dbraw/zinc/19/26/15/385192615.db2.gz HTVMQTFMAFHLRH-LLVKDONJSA-N 0 2 236.271 0.930 50 0 BCAALN Cc1nc([C@H](C)NC(=O)c2cncc(O)c2)n[nH]1 ZINC000286473146 387326155 /nfs/dbraw/zinc/32/61/55/387326155.db2.gz UHEZMPXNESGHQR-LURJTMIESA-N 0 2 247.258 0.705 50 0 BCAALN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCCCC1 ZINC000054070610 388022615 /nfs/dbraw/zinc/02/26/15/388022615.db2.gz KBOMUKCSYHGPDV-SNVBAGLBSA-N 0 2 242.319 0.794 50 0 BCAALN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCCCC1 ZINC000054070610 388022617 /nfs/dbraw/zinc/02/26/17/388022617.db2.gz KBOMUKCSYHGPDV-SNVBAGLBSA-N 0 2 242.319 0.794 50 0 BCAALN CCOC[C@@H]1C[N@@H+]([C@H](CC)C(=O)[O-])CCO1 ZINC000530173679 388620140 /nfs/dbraw/zinc/62/01/40/388620140.db2.gz XZHOZXVLGBVTNH-VHSXEESVSA-N 0 2 231.292 0.587 50 0 BCAALN CCOC[C@@H]1C[N@H+]([C@H](CC)C(=O)[O-])CCO1 ZINC000530173679 388620144 /nfs/dbraw/zinc/62/01/44/388620144.db2.gz XZHOZXVLGBVTNH-VHSXEESVSA-N 0 2 231.292 0.587 50 0 BCAALN O=C([O-])c1ccc[nH+]c1N1CCOCC1 ZINC000000159012 132312918 /nfs/dbraw/zinc/31/29/18/132312918.db2.gz YDUPMJIUJMCXAL-UHFFFAOYSA-N 0 2 208.217 0.616 50 0 BCAALN NNc1[n-]c2nc3ccc(F)cc3c-2n[nH+]1 ZINC000005731254 397869995 /nfs/dbraw/zinc/86/99/95/397869995.db2.gz UFRCSMTZLCANHO-UHFFFAOYSA-N 0 2 218.195 0.931 50 0 BCAALN O=C([O-])[C@H]1CCCN1C(=O)CCn1cc[nH+]c1 ZINC000019441666 398091872 /nfs/dbraw/zinc/09/18/72/398091872.db2.gz IWQMOWODMQGZBK-SECBINFHSA-N 0 2 237.259 0.349 50 0 BCAALN Cc1n[nH]cc1NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000049476144 411235805 /nfs/dbraw/zinc/23/58/05/411235805.db2.gz XDLYIMCRSLTQCK-VDTYLAMSSA-N 0 2 210.193 0.322 50 0 BCAALN CCNc1nc(NCC)[nH+]c(C(=O)[O-])n1 ZINC000000062822 170176604 /nfs/dbraw/zinc/17/66/04/170176604.db2.gz ZTNYQCIJFDDUHS-UHFFFAOYSA-N 0 2 211.225 0.433 50 0 BCAALN CCOC(=O)CSc1nc(O)cc(=O)[nH]1 ZINC000009056919 170230001 /nfs/dbraw/zinc/23/00/01/170230001.db2.gz DHDHOOQWAYEMQJ-UHFFFAOYSA-N 0 2 230.245 0.131 50 0 BCAALN CCOC(=O)c1cnc2[nH]c(N)ccc-2c1=O ZINC000005575670 170289727 /nfs/dbraw/zinc/28/97/27/170289727.db2.gz CLMIRNDQXLEBHS-UHFFFAOYSA-N 0 2 233.227 0.682 50 0 BCAALN CCOC(=O)c1c[n-]c2[nH+]c(N)ccc2c1=O ZINC000005575670 170289729 /nfs/dbraw/zinc/28/97/29/170289729.db2.gz CLMIRNDQXLEBHS-UHFFFAOYSA-N 0 2 233.227 0.682 50 0 BCAALN COCCNC(=O)NC(=O)C(F)(F)F ZINC000001891133 174324416 /nfs/dbraw/zinc/32/44/16/174324416.db2.gz TUXJLTXQESTOGB-UHFFFAOYSA-N 0 2 214.143 0.021 50 0 BCAALN C[C@@H](c1ccccc1)N1C(=O)NC(=O)C1=O ZINC000095908790 176019833 /nfs/dbraw/zinc/01/98/33/176019833.db2.gz JPMSKOJBIRMXIP-ZETCQYMHSA-N 0 2 218.212 0.826 50 0 BCAALN C[C@H]1CC(=O)NN=C1c1ccc2nnn(O)c2c1 ZINC000005051462 177062877 /nfs/dbraw/zinc/06/28/77/177062877.db2.gz JQOQVIARAXGLPP-LURJTMIESA-N 0 2 245.242 0.529 50 0 BCAALN C[C@H]1CCCC[C@H]1N1C(=O)NC(=O)C1=O ZINC000002619055 177087580 /nfs/dbraw/zinc/08/75/80/177087580.db2.gz BYUCGTZZXWBWNB-NKWVEPMBSA-N 0 2 210.233 0.644 50 0 BCAALN CCOc1ccnc(NCc2n[nH]c(=O)[nH]2)n1 ZINC000392517090 711148023 /nfs/dbraw/zinc/14/80/23/711148023.db2.gz YKGYHRSLEYGEMG-UHFFFAOYSA-N 0 2 236.235 0.311 50 0 BCAALN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1 ZINC000101449714 178200386 /nfs/dbraw/zinc/20/03/86/178200386.db2.gz KQNIPRUSVXEELM-SSDOTTSWSA-N 0 2 216.262 0.257 50 0 BCAALN Cc1ccc(-c2nnc(S)n(N)c2=O)cc1 ZINC000100159846 178341326 /nfs/dbraw/zinc/34/13/26/178341326.db2.gz IUKXZXGMLJSMTA-UHFFFAOYSA-N 0 2 234.284 0.616 50 0 BCAALN COC(=O)c1oc(C(=O)OC)c(O)c1O ZINC000000393108 342686152 /nfs/dbraw/zinc/68/61/52/342686152.db2.gz RJLISWCWSXGEMK-UHFFFAOYSA-N 0 2 216.145 0.264 50 0 BCAALN O=C([O-])[C@H]1COCC[N@@H+]1Cc1ccccc1 ZINC000004202889 342744120 /nfs/dbraw/zinc/74/41/20/342744120.db2.gz XZVHBJHXLYHSNN-LLVKDONJSA-N 0 2 221.256 0.972 50 0 BCAALN O=C([O-])[C@H]1COCC[N@H+]1Cc1ccccc1 ZINC000004202889 342744121 /nfs/dbraw/zinc/74/41/21/342744121.db2.gz XZVHBJHXLYHSNN-LLVKDONJSA-N 0 2 221.256 0.972 50 0 BCAALN O=S1(=O)CC[C@@H](c2n[nH]c(=S)o2)C1 ZINC000004218421 342744534 /nfs/dbraw/zinc/74/45/34/342744534.db2.gz WFADEPCKDGPHSQ-SCSAIBSYSA-N 0 2 220.275 0.634 50 0 BCAALN Cn1cnnc1SCNC(=O)C(F)(F)F ZINC000002584078 342725709 /nfs/dbraw/zinc/72/57/09/342725709.db2.gz DKTIVLBQZMPMPU-UHFFFAOYSA-N 0 2 240.210 0.543 50 0 BCAALN O=C1NC(=O)N(OCc2ccccc2F)C1=O ZINC000005679465 342768549 /nfs/dbraw/zinc/76/85/49/342768549.db2.gz IXYUWWXAPUPKSL-UHFFFAOYSA-N 0 2 238.174 0.336 50 0 BCAALN O=C([O-])[C@@H]1CS[C@@H](c2ccncc2)[NH2+]1 ZINC000008450257 342799087 /nfs/dbraw/zinc/79/90/87/342799087.db2.gz IYYUJCKJSSPXQQ-YUMQZZPRSA-N 0 2 210.258 0.870 50 0 BCAALN CCO[C@@H]1COC[C@H]1N=c1nc(C)[nH]s1 ZINC000333717647 398318013 /nfs/dbraw/zinc/31/80/13/398318013.db2.gz QWURGLFMTJCAJT-HTQZYQBOSA-N 0 2 229.305 0.484 50 0 BCAALN Nc1cc(O)nn1S(=O)(=O)c1ccccc1 ZINC000032935053 342926010 /nfs/dbraw/zinc/92/60/10/342926010.db2.gz HSVYPCUYBYRYFR-UHFFFAOYSA-N 0 2 239.256 0.408 50 0 BCAALN Cn1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cn1 ZINC000020074870 342968137 /nfs/dbraw/zinc/96/81/37/342968137.db2.gz URGOHJSFVQDBFR-RQJHMYQMSA-N 0 2 213.262 0.208 50 0 BCAALN COC(=O)c1nn(-c2ccccc2)c(O)cc1=O ZINC000005700624 346924105 /nfs/dbraw/zinc/92/41/05/346924105.db2.gz PKKHFXIPQXUWGN-UHFFFAOYSA-N 0 2 246.222 0.725 50 0 BCAALN CC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000032315596 187256115 /nfs/dbraw/zinc/25/61/15/187256115.db2.gz SOJBYOKHDCDGOO-UHFFFAOYSA-N 0 2 237.284 0.963 50 0 BCAALN C[C@@H](Cn1cc[nH+]c1)NC(=O)C1([NH3+])CCCC1 ZINC000037616216 343349567 /nfs/dbraw/zinc/34/95/67/343349567.db2.gz JAIJNYBWJDIEJL-JTQLQIEISA-N 0 2 236.319 0.659 50 0 BCAALN NC(=O)Cc1csc(Nc2ncccn2)n1 ZINC000049029400 181247058 /nfs/dbraw/zinc/24/70/58/181247058.db2.gz NOACTFXLTPCEOM-UHFFFAOYSA-N 0 2 235.272 0.705 50 0 BCAALN COC(=O)NC(=O)NC(=O)c1ccccc1 ZINC000003086162 356367079 /nfs/dbraw/zinc/36/70/79/356367079.db2.gz KJDNRZAAWYSOAC-UHFFFAOYSA-N 0 2 222.200 0.892 50 0 BCAALN O=C([O-])CC1(NC(=O)/C=C\c2[nH]cc[nH+]2)CCC1 ZINC000606446010 372104620 /nfs/dbraw/zinc/10/46/20/372104620.db2.gz POKIXCBSVCFPHC-IHWYPQMZSA-N 0 2 249.270 0.937 50 0 BCAALN O=C([O-])CCC(=O)NCCCn1cc[nH+]c1 ZINC000038201990 384077483 /nfs/dbraw/zinc/07/74/83/384077483.db2.gz WQCGNDJXYQJJSZ-UHFFFAOYSA-N 0 2 225.248 0.254 50 0 BCAALN CSC1=Nc2ccncc2S(=O)(=O)N1 ZINC000135642109 384212317 /nfs/dbraw/zinc/21/23/17/384212317.db2.gz GYKFBZYUKWVXLM-UHFFFAOYSA-N 0 2 229.286 0.915 50 0 BCAALN COC(=O)c1c(O)nc2c(C)cccn2c1=O ZINC000026420907 384872306 /nfs/dbraw/zinc/87/23/06/384872306.db2.gz DBHINTZQPOJCFS-UHFFFAOYSA-N 0 2 234.211 0.495 50 0 BCAALN COC[C@@H](C)NC(=O)NC(=O)C(F)(F)F ZINC000001891129 386474113 /nfs/dbraw/zinc/47/41/13/386474113.db2.gz SYIVRHWVAOFBAD-SCSAIBSYSA-N 0 2 228.170 0.409 50 0 BCAALN O=C([O-])c1cc(N2CCC(O)CC2)cc[nH+]1 ZINC000036896407 132331674 /nfs/dbraw/zinc/33/16/74/132331674.db2.gz ZNFBNZVGCCQFLT-UHFFFAOYSA-N 0 2 222.244 0.741 50 0 BCAALN Cc1nc(N(C)C[C@H](C)C(=O)[O-])cc[nH+]1 ZINC000054935291 398019957 /nfs/dbraw/zinc/01/99/57/398019957.db2.gz PJOOELZBJDZRTG-ZETCQYMHSA-N 0 2 209.249 0.942 50 0 BCAALN CCCSc1nc(=O)cc(O)n1C ZINC000101848114 410796043 /nfs/dbraw/zinc/79/60/43/410796043.db2.gz SNXFRRDNLCEZRP-UHFFFAOYSA-N 0 2 200.263 0.988 50 0 BCAALN C[C@H](c1ccccc1)n1c(=O)cc(O)[nH]c1=O ZINC000102399343 410836421 /nfs/dbraw/zinc/83/64/21/410836421.db2.gz QBVZEQCXHDDMIC-MRVPVSSYSA-N 0 2 232.239 0.852 50 0 BCAALN C[C@H](c1ccccc1)n1c(O)cc(=O)[nH]c1=O ZINC000102399343 410836427 /nfs/dbraw/zinc/83/64/27/410836427.db2.gz QBVZEQCXHDDMIC-MRVPVSSYSA-N 0 2 232.239 0.852 50 0 BCAALN CC1=NN(c2ccccc2)C(=O)[C@H]1NO ZINC000100740635 168135041 /nfs/dbraw/zinc/13/50/41/168135041.db2.gz YUFVPYWFFFVWSA-VIFPVBQESA-N 0 2 205.217 0.757 50 0 BCAALN Cc1[nH]n(-c2ccccc2)c(=O)c1NO ZINC000100740635 168135043 /nfs/dbraw/zinc/13/50/43/168135043.db2.gz YUFVPYWFFFVWSA-VIFPVBQESA-N 0 2 205.217 0.757 50 0 BCAALN CCOC(=O)C(OC(C)=O)C(=O)OCC ZINC000001621953 170188918 /nfs/dbraw/zinc/18/89/18/170188918.db2.gz XZFLUEMBCUUTKI-UHFFFAOYSA-N 0 2 218.205 0.044 50 0 BCAALN CCOC(=O)C=C(O)c1cc(C)nn1C ZINC000002537026 170197144 /nfs/dbraw/zinc/19/71/44/170197144.db2.gz CZWRZJMYVBZWSZ-UHFFFAOYSA-N 0 2 210.233 0.864 50 0 BCAALN C[C@@H]1CC(=O)NN=C1c1ccc2nnn(O)c2c1 ZINC000005051460 176050251 /nfs/dbraw/zinc/05/02/51/176050251.db2.gz JQOQVIARAXGLPP-ZCFIWIBFSA-N 0 2 245.242 0.529 50 0 BCAALN C[C@@H]1CN(Cn2[nH]c(=O)ccc2=O)C[C@@H](C)O1 ZINC000008853603 176312798 /nfs/dbraw/zinc/31/27/98/176312798.db2.gz ZENFBONHKZIOCR-RKDXNWHRSA-N 0 2 239.275 0.016 50 0 BCAALN C[C@]([NH3+])(c1ccccc1)[P@@](=O)([O-])O ZINC000001879686 177445250 /nfs/dbraw/zinc/44/52/50/177445250.db2.gz FWXVKXCQHFDWHU-MRVPVSSYSA-N 0 2 201.162 0.996 50 0 BCAALN C[C@]([NH3+])(c1ccccc1)[P@](=O)([O-])O ZINC000001879686 177445251 /nfs/dbraw/zinc/44/52/51/177445251.db2.gz FWXVKXCQHFDWHU-MRVPVSSYSA-N 0 2 201.162 0.996 50 0 BCAALN O=C([O-])c1ccc(C[NH+]2CCOCC2)nc1 ZINC000084193013 323237232 /nfs/dbraw/zinc/23/72/32/323237232.db2.gz HABWPRDEPIUBPU-UHFFFAOYSA-N 0 2 222.244 0.612 50 0 BCAALN CCc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000123919504 324605558 /nfs/dbraw/zinc/60/55/58/324605558.db2.gz CXUVQZUYMCHRMK-UHFFFAOYSA-N 0 2 246.270 0.590 50 0 BCAALN CC[C@@H](C(=O)NCc1n[nH]c(=O)[nH]1)n1cccc1 ZINC000670438212 487487787 /nfs/dbraw/zinc/48/77/87/487487787.db2.gz GCSYWEWTPWPICU-QMMMGPOBSA-N 0 2 249.274 0.579 50 0 BCAALN Cc1cc(C)n(C[C@H]2[NH2+][C@@H](C(=O)[O-])CS2)n1 ZINC000034926118 177930272 /nfs/dbraw/zinc/93/02/72/177930272.db2.gz ZOUDRAXEHREGFN-BDAKNGLRSA-N 0 2 241.316 0.616 50 0 BCAALN Cc1nnc2ccc(N3N=C(C)CC3=O)nn12 ZINC000102420413 178201024 /nfs/dbraw/zinc/20/10/24/178201024.db2.gz QVTNQCFOWCTCTR-UHFFFAOYSA-N 0 2 230.231 0.632 50 0 BCAALN Cc1cc(=O)n(-c2ccc3nnc(C)n3n2)[nH]1 ZINC000102420413 178201027 /nfs/dbraw/zinc/20/10/27/178201027.db2.gz QVTNQCFOWCTCTR-UHFFFAOYSA-N 0 2 230.231 0.632 50 0 BCAALN Cc1ccc(C(=O)C[C@@H]2NC(=S)NC2=O)cc1 ZINC000000272983 342681832 /nfs/dbraw/zinc/68/18/32/342681832.db2.gz WFDMONCMQTVPDI-VIFPVBQESA-N 0 2 248.307 0.941 50 0 BCAALN O=C([O-])[C@@H]1CS[C@@H](c2cccnc2)[NH2+]1 ZINC000000295209 342682612 /nfs/dbraw/zinc/68/26/12/342682612.db2.gz FSNGLHIMQHWTNF-YUMQZZPRSA-N 0 2 210.258 0.870 50 0 BCAALN O=C([O-])[C@@H]1CS[C@H](c2ccccn2)[NH2+]1 ZINC000004000075 342740556 /nfs/dbraw/zinc/74/05/56/342740556.db2.gz FRABGDHEKOTVGC-JGVFFNPUSA-N 0 2 210.258 0.870 50 0 BCAALN O=C([O-])[C@@H]1COCC[N@@H+]1Cc1ccccc1 ZINC000004202890 342744087 /nfs/dbraw/zinc/74/40/87/342744087.db2.gz XZVHBJHXLYHSNN-NSHDSACASA-N 0 2 221.256 0.972 50 0 BCAALN O=C([O-])[C@@H]1COCC[N@H+]1Cc1ccccc1 ZINC000004202890 342744088 /nfs/dbraw/zinc/74/40/88/342744088.db2.gz XZVHBJHXLYHSNN-NSHDSACASA-N 0 2 221.256 0.972 50 0 BCAALN Cc1cc(C)nc(N2N=C(N)CC2=O)n1 ZINC000004520114 342748516 /nfs/dbraw/zinc/74/85/16/342748516.db2.gz SOAWMOASYWIUSM-UHFFFAOYSA-N 0 2 205.221 0.102 50 0 BCAALN Cc1cc(C)nc(-n2[nH]c(N)cc2=O)n1 ZINC000004520114 342748517 /nfs/dbraw/zinc/74/85/17/342748517.db2.gz SOAWMOASYWIUSM-UHFFFAOYSA-N 0 2 205.221 0.102 50 0 BCAALN Cc1c([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cnn1C ZINC000002757987 342726991 /nfs/dbraw/zinc/72/69/91/342726991.db2.gz ZADLRJKAJGZJSU-SFYZADRCSA-N 0 2 227.289 0.517 50 0 BCAALN O=C([O-])[C@H]1CS[C@H](c2ccncc2)[NH2+]1 ZINC000008450256 342799138 /nfs/dbraw/zinc/79/91/38/342799138.db2.gz IYYUJCKJSSPXQQ-HTQZYQBOSA-N 0 2 210.258 0.870 50 0 BCAALN O=C([O-])[C@@H]1CS[C@H](c2ccncc2)[NH2+]1 ZINC000008450258 342799203 /nfs/dbraw/zinc/79/92/03/342799203.db2.gz IYYUJCKJSSPXQQ-JGVFFNPUSA-N 0 2 210.258 0.870 50 0 BCAALN CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022148708 343042439 /nfs/dbraw/zinc/04/24/39/343042439.db2.gz JESHHVHCSQTFBN-VIFPVBQESA-N 0 2 239.275 0.568 50 0 BCAALN CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022148708 343042440 /nfs/dbraw/zinc/04/24/40/343042440.db2.gz JESHHVHCSQTFBN-VIFPVBQESA-N 0 2 239.275 0.568 50 0 BCAALN C/C(=C/Cn1cc[nH+]c1)CS(=O)(=O)[O-] ZINC000012362104 187250346 /nfs/dbraw/zinc/25/03/46/187250346.db2.gz IQSOCJQPNJVHHQ-WAPJZHGLSA-N 0 2 216.262 0.717 50 0 BCAALN Cc1cc(C)n(C[C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)n1 ZINC000034926117 343280343 /nfs/dbraw/zinc/28/03/43/343280343.db2.gz ZOUDRAXEHREGFN-RKDXNWHRSA-N 0 2 241.316 0.616 50 0 BCAALN C[C@H](O)CCNc1[nH+]cccc1C(=O)[O-] ZINC000042783899 343453699 /nfs/dbraw/zinc/45/36/99/343453699.db2.gz IGCXDFLDNALDOG-ZETCQYMHSA-N 0 2 210.233 0.963 50 0 BCAALN CC(C)C[C@H](NC(=O)Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000585134831 344147486 /nfs/dbraw/zinc/14/74/86/344147486.db2.gz LCKWRRFRBMMRMS-QMMMGPOBSA-N 0 2 239.275 0.568 50 0 BCAALN CC(=O)Nc1cccc(Nc2nncc(=O)[nH]2)c1 ZINC000011903661 345061051 /nfs/dbraw/zinc/06/10/51/345061051.db2.gz VFFRWYAHZFXITA-UHFFFAOYSA-N 0 2 245.242 0.867 50 0 BCAALN CN1C=C(O)c2ccccc2S1(=O)=O ZINC000005274911 346174128 /nfs/dbraw/zinc/17/41/28/346174128.db2.gz CPIFFCMMBZLKDK-UHFFFAOYSA-N 0 2 211.242 0.503 50 0 BCAALN CC(=O)NC(=O)C=C(O)c1ccccc1 ZINC000000198520 346402114 /nfs/dbraw/zinc/40/21/14/346402114.db2.gz FPLLSOQZRQVRMD-UHFFFAOYSA-N 0 2 205.213 0.922 50 0 BCAALN Cc1nn(C)c(C)c1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000034926095 180346391 /nfs/dbraw/zinc/34/63/91/180346391.db2.gz PIMSTSHCQXFPGE-IONNQARKSA-N 0 2 241.316 0.825 50 0 BCAALN Cc1nn(C)c(C)c1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000034926097 180347788 /nfs/dbraw/zinc/34/77/88/180347788.db2.gz PIMSTSHCQXFPGE-VXNVDRBHSA-N 0 2 241.316 0.825 50 0 BCAALN CC(=O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000012650777 188279936 /nfs/dbraw/zinc/27/99/36/188279936.db2.gz SAEWSLVKOAXJMS-UHFFFAOYSA-N 0 2 229.257 0.966 50 0 BCAALN Cn1c(O)c(Cc2ccc[nH]2)c(=O)n(C)c1=O ZINC000001410527 353427023 /nfs/dbraw/zinc/42/70/23/353427023.db2.gz MMJYRJIBNUCPTO-UHFFFAOYSA-N 0 2 235.243 0.224 50 0 BCAALN NC(=O)c1cc(=O)c2ccc(O)cc2o1 ZINC000038767192 181287515 /nfs/dbraw/zinc/28/75/15/181287515.db2.gz CTDZMKOPDPMSDD-UHFFFAOYSA-N 0 2 205.169 0.598 50 0 BCAALN O=C1NC(=O)C(CO)(c2ccccc2)C(=O)N1 ZINC000075283526 356939319 /nfs/dbraw/zinc/93/93/19/356939319.db2.gz WIRNNGPDEKSCMF-UHFFFAOYSA-N 0 2 234.211 0.123 50 0 BCAALN C[C@@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2)CC(=O)N1 ZINC000387298892 368145012 /nfs/dbraw/zinc/14/50/12/368145012.db2.gz ORFYYJAHUQLOPD-SECBINFHSA-N 0 2 248.282 0.705 50 0 BCAALN C[C@@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2)CC(=O)N1 ZINC000387298892 368145015 /nfs/dbraw/zinc/14/50/15/368145015.db2.gz ORFYYJAHUQLOPD-SECBINFHSA-N 0 2 248.282 0.705 50 0 BCAALN COc1ccc([C@@H]([NH3+])[P@@](=O)([O-])O)cc1OC ZINC000003246642 371928006 /nfs/dbraw/zinc/92/80/06/371928006.db2.gz AMMIPTZQPRJUAU-VIFPVBQESA-N 0 2 247.187 0.839 50 0 BCAALN COc1ccc([C@@H]([NH3+])[P@](=O)([O-])O)cc1OC ZINC000003246642 371928010 /nfs/dbraw/zinc/92/80/10/371928010.db2.gz AMMIPTZQPRJUAU-VIFPVBQESA-N 0 2 247.187 0.839 50 0 BCAALN Cn1cc[nH+]c1C[N-]C(=O)C(F)(F)F ZINC000041540814 374146345 /nfs/dbraw/zinc/14/63/45/374146345.db2.gz DVXCWLPBQOJEMM-UHFFFAOYSA-N 0 2 207.155 0.599 50 0 BCAALN Cn1ccnc1CNC(=O)C(F)(F)F ZINC000041540814 374146350 /nfs/dbraw/zinc/14/63/50/374146350.db2.gz DVXCWLPBQOJEMM-UHFFFAOYSA-N 0 2 207.155 0.599 50 0 BCAALN O=c1cnn(-c2cccc(Cl)c2)c(=O)[nH]1 ZINC000026024915 183007727 /nfs/dbraw/zinc/00/77/27/183007727.db2.gz KHHBFBXNPQSRBZ-UHFFFAOYSA-N 0 2 223.619 0.574 50 0 BCAALN CCN(CCO)c1[nH+]cccc1C(=O)[O-] ZINC000037854321 384027279 /nfs/dbraw/zinc/02/72/79/384027279.db2.gz VSGJADSOJMHPEB-UHFFFAOYSA-N 0 2 210.233 0.598 50 0 BCAALN O=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000095930195 384410394 /nfs/dbraw/zinc/41/03/94/384410394.db2.gz PEQUSLQIJCGLIE-UHFFFAOYSA-N 0 2 222.175 0.404 50 0 BCAALN COC(=O)Cc1c(C)nc2cc(C)[nH]n2c1=O ZINC000100312005 384633850 /nfs/dbraw/zinc/63/38/50/384633850.db2.gz ZWIYCVLDGTVDMU-UHFFFAOYSA-N 0 2 235.243 0.767 50 0 BCAALN C[C@H](C(=O)N1CCn2c[nH+]cc2C1)[NH+]1CCCC1 ZINC000072169339 384793542 /nfs/dbraw/zinc/79/35/42/384793542.db2.gz PQFMDWBCLPDYTQ-LLVKDONJSA-N 0 2 248.330 0.710 50 0 BCAALN O=S(=O)(Cc1ccccc1)Nc1nnc[nH]1 ZINC000018194509 384984923 /nfs/dbraw/zinc/98/49/23/384984923.db2.gz JKSWCVCRLOEVPC-UHFFFAOYSA-N 0 2 238.272 0.747 50 0 BCAALN O=S(=O)(Cc1ccccc1)Nc1nc[nH]n1 ZINC000018194509 384984931 /nfs/dbraw/zinc/98/49/31/384984931.db2.gz JKSWCVCRLOEVPC-UHFFFAOYSA-N 0 2 238.272 0.747 50 0 BCAALN CCCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000005847619 385052806 /nfs/dbraw/zinc/05/28/06/385052806.db2.gz FFBPHMIUFVJBOZ-ZCFIWIBFSA-N 0 2 229.305 0.459 50 0 BCAALN CCO[C@H](C)c1nccn1Cc1n[nH]c(=O)[nH]1 ZINC000329620045 386726792 /nfs/dbraw/zinc/72/67/92/386726792.db2.gz MLVZIXGIKVZVIP-SSDOTTSWSA-N 0 2 237.263 0.853 50 0 BCAALN CCCc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000101145592 387468984 /nfs/dbraw/zinc/46/89/84/387468984.db2.gz AQSBCIVZAIHPFS-UHFFFAOYSA-N 0 2 218.260 0.859 50 0 BCAALN Cn1nccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000002785048 388350383 /nfs/dbraw/zinc/35/03/83/388350383.db2.gz XDLNAZDVAWQTNL-IYSWYEEDSA-N 0 2 213.262 0.208 50 0 BCAALN O=C([O-])[C@@H]1CN(c2cccc[nH+]2)CCO1 ZINC000072343510 132396420 /nfs/dbraw/zinc/39/64/20/132396420.db2.gz XTLJUOOVAAKIFK-QMMMGPOBSA-N 0 2 208.217 0.371 50 0 BCAALN Cc1nc(=NC[C@@H]2CC(C)=NO2)s[nH]1 ZINC000408523028 134809765 /nfs/dbraw/zinc/80/97/65/134809765.db2.gz OAIMUKUUFMEXOT-ZETCQYMHSA-N 0 2 212.278 0.845 50 0 BCAALN CCC(O)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000100497812 397858652 /nfs/dbraw/zinc/85/86/52/397858652.db2.gz ZOFZDQJQXLNZAI-UHFFFAOYSA-N 0 2 212.205 0.259 50 0 BCAALN Cc1noc(C(=O)[O-])c1Cn1cc[nH+]c1 ZINC000066323471 398090761 /nfs/dbraw/zinc/09/07/61/398090761.db2.gz PUIKASOOSRJJLK-UHFFFAOYSA-N 0 2 207.189 0.926 50 0 BCAALN C[C@@H](c1ccccc1)n1c(=O)cc(O)[nH]c1=O ZINC000102399341 410836665 /nfs/dbraw/zinc/83/66/65/410836665.db2.gz QBVZEQCXHDDMIC-QMMMGPOBSA-N 0 2 232.239 0.852 50 0 BCAALN C[C@@H](c1ccccc1)n1c(O)cc(=O)[nH]c1=O ZINC000102399341 410836668 /nfs/dbraw/zinc/83/66/68/410836668.db2.gz QBVZEQCXHDDMIC-QMMMGPOBSA-N 0 2 232.239 0.852 50 0 BCAALN O=c1cc(O)n(-c2ccc(F)cc2)c(=O)[nH]1 ZINC000102398934 410836712 /nfs/dbraw/zinc/83/67/12/410836712.db2.gz CONVEMKFRCSIOG-UHFFFAOYSA-N 0 2 222.175 0.371 50 0 BCAALN CC(C)NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000005563358 167064470 /nfs/dbraw/zinc/06/44/70/167064470.db2.gz TXIZMUCGZPPCEY-YFKPBYRVSA-N 0 2 215.278 0.067 50 0 BCAALN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCC(C)CC1 ZINC000054068060 168172235 /nfs/dbraw/zinc/17/22/35/168172235.db2.gz BCUSXGLTPKKJKK-SNVBAGLBSA-N 0 2 242.319 0.650 50 0 BCAALN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCC(C)CC1 ZINC000054068060 168172236 /nfs/dbraw/zinc/17/22/36/168172236.db2.gz BCUSXGLTPKKJKK-SNVBAGLBSA-N 0 2 242.319 0.650 50 0 BCAALN CCOC(=O)Cc1c(C)nc2[nH]cnn2c1=O ZINC000012413474 170234929 /nfs/dbraw/zinc/23/49/29/170234929.db2.gz QBFFZLRGJSSVRH-UHFFFAOYSA-N 0 2 236.231 0.244 50 0 BCAALN CCOC(=O)c1cc(C(=O)OCC)[nH]n1 ZINC000000056854 170290541 /nfs/dbraw/zinc/29/05/41/170290541.db2.gz MBWXLICVQZUJOW-UHFFFAOYSA-N 0 2 212.205 0.763 50 0 BCAALN CSc1sc(NS(C)(=O)=O)nc1C ZINC000097164222 411802593 /nfs/dbraw/zinc/80/25/93/411802593.db2.gz PAOLXOSYIDCVPY-UHFFFAOYSA-N 0 2 238.359 1.545 50 0 BCAALN COc1ccc(CNc2nncc(=O)[nH]2)cc1 ZINC000011903653 175113252 /nfs/dbraw/zinc/11/32/52/175113252.db2.gz HMEDAFZOIFLMER-UHFFFAOYSA-N 0 2 232.243 0.786 50 0 BCAALN COc1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1O ZINC000003246641 175191617 /nfs/dbraw/zinc/19/16/17/175191617.db2.gz YYPWDEZHWMONKO-MRVPVSSYSA-N 0 2 233.160 0.536 50 0 BCAALN COc1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1O ZINC000003246641 175191619 /nfs/dbraw/zinc/19/16/19/175191619.db2.gz YYPWDEZHWMONKO-MRVPVSSYSA-N 0 2 233.160 0.536 50 0 BCAALN COc1ccc([C@H]([NH3+])[P@@](=O)([O-])O)cc1OC ZINC000003246644 175191875 /nfs/dbraw/zinc/19/18/75/175191875.db2.gz AMMIPTZQPRJUAU-SECBINFHSA-N 0 2 247.187 0.839 50 0 BCAALN COc1ccc([C@H]([NH3+])[P@](=O)([O-])O)cc1OC ZINC000003246644 175191878 /nfs/dbraw/zinc/19/18/78/175191878.db2.gz AMMIPTZQPRJUAU-SECBINFHSA-N 0 2 247.187 0.839 50 0 BCAALN COc1cccc([C@H]([NH3+])[P@@](=O)([O-])O)c1 ZINC000003249307 175295175 /nfs/dbraw/zinc/29/51/75/175295175.db2.gz STVBCMDESZQHMN-MRVPVSSYSA-N 0 2 217.161 0.830 50 0 BCAALN COc1cccc([C@H]([NH3+])[P@](=O)([O-])O)c1 ZINC000003249307 175295177 /nfs/dbraw/zinc/29/51/77/175295177.db2.gz STVBCMDESZQHMN-MRVPVSSYSA-N 0 2 217.161 0.830 50 0 BCAALN O=c1[nH]nc(CCNc2ccc(Cl)cn2)[nH]1 ZINC000081007697 487554655 /nfs/dbraw/zinc/55/46/55/487554655.db2.gz LPISOUSGIMHHMS-UHFFFAOYSA-N 0 2 239.666 0.801 50 0 BCAALN CCCC[C@@H](NC(=O)Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000863981636 589332997 /nfs/dbraw/zinc/33/29/97/589332997.db2.gz ANFHNBJXIRHQQZ-MRVPVSSYSA-N 0 2 239.275 0.712 50 0 BCAALN CO[C@H]1COCC[C@H]1CNc1nc(C)ns1 ZINC000649415862 398215755 /nfs/dbraw/zinc/21/57/55/398215755.db2.gz JMTYOLYQAUKHPP-IUCAKERBSA-N 0 2 243.332 0.732 50 0 BCAALN O=C1NC(=O)[C@@]23CCCc4cccc(c42)C(=O)[C@@H]13 ZINC000000119859 342675376 /nfs/dbraw/zinc/67/53/76/342675376.db2.gz KWUXACIWMYKRCI-HZMBPMFUSA-N 0 2 241.246 0.730 50 0 BCAALN O=C1NC(=O)[C@@]23CCCc4cccc(c42)C(=O)[C@H]13 ZINC000000119863 342675400 /nfs/dbraw/zinc/67/54/00/342675400.db2.gz KWUXACIWMYKRCI-YGRLFVJLSA-N 0 2 241.246 0.730 50 0 BCAALN O=C([O-])c1ccc2c(c1)[nH+]cn2CCO ZINC000004343482 342747001 /nfs/dbraw/zinc/74/70/01/342747001.db2.gz CFHXBUHAAVSOHD-UHFFFAOYSA-N 0 2 206.201 0.727 50 0 BCAALN Cc1c([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cnn1C ZINC000002757989 342727032 /nfs/dbraw/zinc/72/70/32/342727032.db2.gz ZADLRJKAJGZJSU-YUMQZZPRSA-N 0 2 227.289 0.517 50 0 BCAALN O=C([O-])[C@@H]1CS[C@@H](c2ccccn2)[NH2+]1 ZINC000004000076 342740423 /nfs/dbraw/zinc/74/04/23/342740423.db2.gz FRABGDHEKOTVGC-YUMQZZPRSA-N 0 2 210.258 0.870 50 0 BCAALN Nc1cc(=O)[nH]c(NCc2ccco2)n1 ZINC000008017849 342795382 /nfs/dbraw/zinc/79/53/82/342795382.db2.gz VVMNQANWDLFQSI-UHFFFAOYSA-N 0 2 206.205 0.557 50 0 BCAALN O=c1c(-c2nn[nH]n2)coc2ccccc21 ZINC000012367614 342850026 /nfs/dbraw/zinc/85/00/26/342850026.db2.gz HJOBCUUZGWRLTO-UHFFFAOYSA-N 0 2 214.184 0.973 50 0 BCAALN CCCCN(C)Cn1[nH]c(=O)ccc1=O ZINC000019537151 342951520 /nfs/dbraw/zinc/95/15/20/342951520.db2.gz HGYBVNLGUQVKPD-UHFFFAOYSA-N 0 2 211.265 0.638 50 0 BCAALN COC(=O)CC(=O)Cc1c(C)nc(C)[nH]c1=O ZINC000020447091 342985672 /nfs/dbraw/zinc/98/56/72/342985672.db2.gz GHWBAIKMKWDYDR-UHFFFAOYSA-N 0 2 238.243 0.061 50 0 BCAALN COC(=O)c1n[nH]c(Br)n1 ZINC000040457316 343404656 /nfs/dbraw/zinc/40/46/56/343404656.db2.gz GRIBRWPXKUMRDX-UHFFFAOYSA-N 0 2 205.999 0.354 50 0 BCAALN O=C([O-])c1ccc[nH+]c1N1CC[C@H](O)C1 ZINC000042783576 343453513 /nfs/dbraw/zinc/45/35/13/343453513.db2.gz BILSMTPKWHRMBA-ZETCQYMHSA-N 0 2 208.217 0.351 50 0 BCAALN CCOC(=O)c1cc(=O)n2nc[nH]c2n1 ZINC000072233321 344518672 /nfs/dbraw/zinc/51/86/72/344518672.db2.gz ZOALNALVNQDREI-UHFFFAOYSA-N 0 2 208.177 0.007 50 0 BCAALN CN(C)S(=O)(=O)Nc1ccccc1C(N)=O ZINC000000456947 346419041 /nfs/dbraw/zinc/41/90/41/346419041.db2.gz BNANHHXOIRROPP-UHFFFAOYSA-N 0 2 243.288 0.788 50 0 BCAALN Cc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1 ZINC000008550071 346775841 /nfs/dbraw/zinc/77/58/41/346775841.db2.gz ITANTJLEASLTJT-UHFFFAOYSA-N 0 2 232.239 0.964 50 0 BCAALN Cc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1 ZINC000008550071 346775844 /nfs/dbraw/zinc/77/58/44/346775844.db2.gz ITANTJLEASLTJT-UHFFFAOYSA-N 0 2 232.239 0.964 50 0 BCAALN Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12 ZINC000005783214 179355524 /nfs/dbraw/zinc/35/55/24/179355524.db2.gz HIANJWSAHKJQTH-UHFFFAOYSA-N 0 2 228.215 0.183 50 0 world BCAALN CCn1ncc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1C ZINC000034926104 188284736 /nfs/dbraw/zinc/28/47/36/188284736.db2.gz VKZNVGVNZZQMHN-IUCAKERBSA-N 0 2 241.316 1.000 50 0 BCAALN COc1ccc([C@@H]([NH3+])[P@@](=O)([O-])O)cc1O ZINC000003246639 188336054 /nfs/dbraw/zinc/33/60/54/188336054.db2.gz YYPWDEZHWMONKO-QMMMGPOBSA-N 0 2 233.160 0.536 50 0 BCAALN COc1ccc([C@@H]([NH3+])[P@](=O)([O-])O)cc1O ZINC000003246639 188336055 /nfs/dbraw/zinc/33/60/55/188336055.db2.gz YYPWDEZHWMONKO-QMMMGPOBSA-N 0 2 233.160 0.536 50 0 BCAALN O=c1ccc(=O)n(CCc2ccccn2)[nH]1 ZINC000000394360 363292690 /nfs/dbraw/zinc/29/26/90/363292690.db2.gz PROYVMUMAGQVQF-UHFFFAOYSA-N 0 2 217.228 0.174 50 0 BCAALN NC(=O)C=C([O-])c1ccc(-n2cc[nH+]c2)cc1 ZINC000001402361 181219131 /nfs/dbraw/zinc/21/91/31/181219131.db2.gz GXXCRYNGQMRAML-UHFFFAOYSA-N 0 2 229.239 0.930 50 0 BCAALN NC(=O)CSc1nc2[nH]cnc(=O)c2s1 ZINC000067172468 181240301 /nfs/dbraw/zinc/24/03/01/181240301.db2.gz CAMGFYFIIVJYEM-UHFFFAOYSA-N 0 2 242.285 0.369 50 0 BCAALN Nc1cccc(Cn2[nH]c(=O)ccc2=O)c1 ZINC000019267429 181744933 /nfs/dbraw/zinc/74/49/33/181744933.db2.gz GYPNMLSKNDYTPV-UHFFFAOYSA-N 0 2 217.228 0.579 50 0 BCAALN C[N@H+](CC(=O)[O-])[C@@H]1CCN(c2ccccc2)C1=O ZINC000237183501 383975863 /nfs/dbraw/zinc/97/58/63/383975863.db2.gz QKHDOSZYFSBROR-LLVKDONJSA-N 0 2 248.282 0.808 50 0 BCAALN C[N@@H+](CC(=O)[O-])[C@@H]1CCN(c2ccccc2)C1=O ZINC000237183501 383975865 /nfs/dbraw/zinc/97/58/65/383975865.db2.gz QKHDOSZYFSBROR-LLVKDONJSA-N 0 2 248.282 0.808 50 0 BCAALN Cc1ccc2c(n1)OCCN2Cc1n[nH]c(=O)[nH]1 ZINC000097109946 384371953 /nfs/dbraw/zinc/37/19/53/384371953.db2.gz KQWUJFAXDVRLQN-UHFFFAOYSA-N 0 2 247.258 0.200 50 0 BCAALN Cc1nc2nc(C)c(Br)c(=O)n2[nH]1 ZINC000197542123 384536220 /nfs/dbraw/zinc/53/62/20/384536220.db2.gz UXAURXAFXYHVTH-UHFFFAOYSA-N 0 2 243.064 0.797 50 0 BCAALN Cc1cc(C)nc(N2N=C(N)CC2=O)n1 ZINC000100694896 385263369 /nfs/dbraw/zinc/26/33/69/385263369.db2.gz SGSTYOCVYZRJEV-UHFFFAOYSA-N 0 2 205.221 0.567 50 0 BCAALN Cc1cc(C)nc(-n2[nH]c(N)cc2=O)n1 ZINC000100694896 385263376 /nfs/dbraw/zinc/26/33/76/385263376.db2.gz SGSTYOCVYZRJEV-UHFFFAOYSA-N 0 2 205.221 0.567 50 0 BCAALN Cn1nccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000002785049 388350312 /nfs/dbraw/zinc/35/03/12/388350312.db2.gz XDLNAZDVAWQTNL-FSPLSTOPSA-N 0 2 213.262 0.208 50 0 BCAALN CCOC(=O)CCc1c(C)nc2cc[nH]n2c1=O ZINC000040162817 170211610 /nfs/dbraw/zinc/21/16/10/170211610.db2.gz BMXIDIXZMBRERJ-UHFFFAOYSA-N 0 2 249.270 0.827 50 0 BCAALN CCc1nn2c(nc(C)c(Cl)c2=O)[nH]1 ZINC000101415329 172009498 /nfs/dbraw/zinc/00/94/98/172009498.db2.gz KTQDRAJQYKFVJE-UHFFFAOYSA-N 0 2 212.640 0.942 50 0 BCAALN C[N@@H+]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)[O-] ZINC000021984124 173068882 /nfs/dbraw/zinc/06/88/82/173068882.db2.gz VWZNEKDBBGXKOE-QMMMGPOBSA-N 0 2 244.291 0.622 50 0 BCAALN C[N@H+]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)[O-] ZINC000021984124 173068885 /nfs/dbraw/zinc/06/88/85/173068885.db2.gz VWZNEKDBBGXKOE-QMMMGPOBSA-N 0 2 244.291 0.622 50 0 BCAALN CNC(O)=NC(=S)NC(=O)c1ccccc1 ZINC000003064273 173288898 /nfs/dbraw/zinc/28/88/98/173288898.db2.gz JZJVBSGVBZEIDK-UHFFFAOYSA-N 0 2 237.284 0.630 50 0 BCAALN COc1ccccc1CN1C(=O)NC(=O)C1=O ZINC000005527584 175325872 /nfs/dbraw/zinc/32/58/72/175325872.db2.gz HWVKAVORLIHKME-UHFFFAOYSA-N 0 2 234.211 0.274 50 0 BCAALN COc1ccccc1Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000001263720 175335331 /nfs/dbraw/zinc/33/53/31/175335331.db2.gz NQWCBAKSFZLNIQ-UHFFFAOYSA-N 0 2 248.238 0.781 50 0 BCAALN C[C@@H]1CCCC[C@@H]1N1C(=O)NC(=O)C1=O ZINC000002619058 176078962 /nfs/dbraw/zinc/07/89/62/176078962.db2.gz BYUCGTZZXWBWNB-RQJHMYQMSA-N 0 2 210.233 0.644 50 0 BCAALN Nc1nc(NCc2nn[nH]n2)c2c([nH+]1)CCCC2 ZINC000095386960 644748855 /nfs/dbraw/zinc/74/88/55/644748855.db2.gz XSNUVALAPGMNMN-UHFFFAOYSA-N 0 2 246.278 0.063 50 0 BCAALN O=C([O-])c1coc(C[NH+]2CCOCC2)c1 ZINC000004235079 342744955 /nfs/dbraw/zinc/74/49/55/342744955.db2.gz RAMGTGOTVBPNGM-UHFFFAOYSA-N 0 2 211.217 0.810 50 0 BCAALN O=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000005673653 342768218 /nfs/dbraw/zinc/76/82/18/342768218.db2.gz YMTOLLVEJJVJEI-UHFFFAOYSA-N 0 2 222.175 0.404 50 0 BCAALN O=C(CN1CCc2ccccc21)NOCCO ZINC000097165132 398319061 /nfs/dbraw/zinc/31/90/61/398319061.db2.gz LVDYFDGJTHLUGU-UHFFFAOYSA-N 0 2 236.271 0.089 50 0 BCAALN Cn1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cn1 ZINC000020074873 342967835 /nfs/dbraw/zinc/96/78/35/342967835.db2.gz URGOHJSFVQDBFR-NKWVEPMBSA-N 0 2 213.262 0.208 50 0 BCAALN O=C([O-])[C@@H]1CS[C@H](Cn2cc(Cl)cn2)[NH2+]1 ZINC000034926119 343280411 /nfs/dbraw/zinc/28/04/11/343280411.db2.gz ORHDBWFNALEEOT-NKWVEPMBSA-N 0 2 247.707 0.652 50 0 BCAALN COC(=O)C=C([O-])c1cc(OC)cc[nH+]1 ZINC000075088504 348777409 /nfs/dbraw/zinc/77/74/09/348777409.db2.gz XUYOTBWWAGGPNM-UHFFFAOYSA-N 0 2 209.201 0.836 50 0 BCAALN COC[C@H](C)NC(=O)NC(=O)C(F)(F)F ZINC000001891128 351733391 /nfs/dbraw/zinc/73/33/91/351733391.db2.gz SYIVRHWVAOFBAD-BYPYZUCNSA-N 0 2 228.170 0.409 50 0 BCAALN [NH3+]C1([P@@](=O)([O-])O)Cc2ccccc2C1 ZINC000013525586 181332871 /nfs/dbraw/zinc/33/28/71/181332871.db2.gz YJFRDRWPYDVEIH-UHFFFAOYSA-N 0 2 213.173 0.618 50 0 in-vitro BCAALN [NH3+]C1([P@](=O)([O-])O)Cc2ccccc2C1 ZINC000013525586 181332872 /nfs/dbraw/zinc/33/28/72/181332872.db2.gz YJFRDRWPYDVEIH-UHFFFAOYSA-N 0 2 213.173 0.618 50 0 in-vitro BCAALN O=c1cc(O)[nH]c(=O)n1Cc1ccc(F)cc1 ZINC000008767418 372891799 /nfs/dbraw/zinc/89/17/99/372891799.db2.gz IBGDGWWWRZQNAY-UHFFFAOYSA-N 0 2 236.202 0.999 50 0 BCAALN O=c1cnnc(NCc2ccc3c(c2)OCO3)[nH]1 ZINC000011990573 183008221 /nfs/dbraw/zinc/00/82/21/183008221.db2.gz LWJCACSONBBVSG-UHFFFAOYSA-N 0 2 246.226 0.506 50 0 BCAALN CC(=O)c1c(O)n(C)c(=S)n(C)c1=O ZINC000000453034 383868686 /nfs/dbraw/zinc/86/86/86/383868686.db2.gz GQHRGGFDEVXJTK-UHFFFAOYSA-N 0 2 214.246 0.361 50 0 BCAALN Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)s1 ZINC000078995242 384476567 /nfs/dbraw/zinc/47/65/67/384476567.db2.gz ZQCNGRNPNSPCKU-UHFFFAOYSA-N 0 2 238.272 0.398 50 0 BCAALN Cc1cc(C)nc(-n2[nH]c(N)cc2=O)n1 ZINC000100130294 384618123 /nfs/dbraw/zinc/61/81/23/384618123.db2.gz VKUSQZZVKSXGIC-UHFFFAOYSA-N 0 2 205.221 0.155 50 0 BCAALN Cc1cc(C)nc(N=CC2NC(=S)NC2=O)n1 ZINC000100944823 384658138 /nfs/dbraw/zinc/65/81/38/384658138.db2.gz XXRYMQBRVFDIOY-DAXSKMNVSA-N 0 2 249.299 0.351 50 0 BCAALN CO[C@@H](C)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000089573796 384786521 /nfs/dbraw/zinc/78/65/21/384786521.db2.gz HNBNMIDRGWVPCJ-LURJTMIESA-N 0 2 220.232 0.931 50 0 BCAALN O=C([O-])C[C@@H](c1cccnc1)[NH+]1CCOCC1 ZINC000032918882 385192866 /nfs/dbraw/zinc/19/28/66/385192866.db2.gz HTVMQTFMAFHLRH-NSHDSACASA-N 0 2 236.271 0.930 50 0 BCAALN CONC(=O)CNC(=O)c1ccc2c(c1)CCC2 ZINC000067106007 388404787 /nfs/dbraw/zinc/40/47/87/388404787.db2.gz SFHLRENGHWFOFB-UHFFFAOYSA-N 0 2 248.282 0.583 50 0 BCAALN CC[C@@H](C)[C@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 ZINC000262502560 135303125 /nfs/dbraw/zinc/30/31/25/135303125.db2.gz HSXYBKICBUEFDJ-XCBNKYQSSA-N 0 2 222.292 0.976 50 0 BCAALN COC(=O)c1cc(C=O)cc(C=O)c1O ZINC000000435614 397915291 /nfs/dbraw/zinc/91/52/91/397915291.db2.gz BMSUYILCRYEUCO-UHFFFAOYSA-N 0 2 208.169 0.804 50 0 BCAALN O=C([O-])[C@]1(C(=O)NCc2[nH]cc[nH+]2)CC=CCC1 ZINC000653306351 410891808 /nfs/dbraw/zinc/89/18/08/410891808.db2.gz KYKAGIYXOWKPKV-GFCCVEGCSA-N 0 2 249.270 0.837 50 0 BCAALN CC(C)NC(=O)C[C@H]1SC(=N)NC1=O ZINC000006190559 167065968 /nfs/dbraw/zinc/06/59/68/167065968.db2.gz TXIZMUCGZPPCEY-RXMQYKEDSA-N 0 2 215.278 0.067 50 0 BCAALN Cc1n[nH]cc1NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000049476146 411235447 /nfs/dbraw/zinc/23/54/47/411235447.db2.gz XDLYIMCRSLTQCK-IYSWYEEDSA-N 0 2 210.193 0.322 50 0 BCAALN CCOC(=O)C(=O)[C@@H]1c2ccccc2NC1=O ZINC000100368406 170185109 /nfs/dbraw/zinc/18/51/09/170185109.db2.gz UXGCSFRJKPEYBN-VIFPVBQESA-N 0 2 233.223 0.855 50 0 BCAALN CCOC(=O)c1oc2ncccc2c1O ZINC000071864379 170260508 /nfs/dbraw/zinc/26/05/08/170260508.db2.gz SNDPFXPTLCPYFZ-MRVPVSSYSA-N 0 2 207.185 0.588 50 0 BCAALN CCOC(=O)c1cnc(S)n(C)c1=O ZINC000005837083 170301505 /nfs/dbraw/zinc/30/15/05/170301505.db2.gz IYOAWKWLGAFZCQ-UHFFFAOYSA-N 0 2 214.246 0.246 50 0 BCAALN CCc1nn2c(nc(C)c(CCO)c2=O)[nH]1 ZINC000017058475 172015572 /nfs/dbraw/zinc/01/55/72/172015572.db2.gz YTQFKUGORPLZDL-UHFFFAOYSA-N 0 2 222.248 0.236 50 0 BCAALN COC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000005737301 173641715 /nfs/dbraw/zinc/64/17/15/173641715.db2.gz WPHMTVNOXKBZKN-UHFFFAOYSA-N 0 2 221.216 0.459 50 0 BCAALN COCCN(C)c1cc[nH+]c(C(=O)[O-])c1 ZINC000042460218 174283678 /nfs/dbraw/zinc/28/36/78/174283678.db2.gz YRIPALMOFCYREJ-UHFFFAOYSA-N 0 2 210.233 0.862 50 0 BCAALN CS(=O)(=O)c1ccc(O)c(C=O)c1 ZINC000079016504 175437550 /nfs/dbraw/zinc/43/75/50/175437550.db2.gz ULGVXKLEKPONQM-UHFFFAOYSA-N 0 2 200.215 0.608 50 0 BCAALN Nc1cc(-c2ccccc2C(=O)[O-])[nH+]c(N)n1 ZINC000534655968 323157778 /nfs/dbraw/zinc/15/77/78/323157778.db2.gz AQYOKWQTBSQEMF-UHFFFAOYSA-N 0 2 230.227 0.667 50 0 BCAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1CC=CC1 ZINC000085159586 604899643 /nfs/dbraw/zinc/89/96/43/604899643.db2.gz SKAVNIUEIPWYLP-JTQLQIEISA-N 0 2 249.270 0.488 50 0 BCAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1CC=CC1 ZINC000085159586 604899648 /nfs/dbraw/zinc/89/96/48/604899648.db2.gz SKAVNIUEIPWYLP-JTQLQIEISA-N 0 2 249.270 0.488 50 0 BCAALN CO[C@@H]1COCC[C@@H]1CNc1nc(C)ns1 ZINC000649415863 398216518 /nfs/dbraw/zinc/21/65/18/398216518.db2.gz JMTYOLYQAUKHPP-RKDXNWHRSA-N 0 2 243.332 0.732 50 0 BCAALN Cc1ccc(-n2nc(C(N)=O)c(=O)cc2O)cc1 ZINC000005739802 178348205 /nfs/dbraw/zinc/34/82/05/178348205.db2.gz QYMRKOLBFVLKCJ-UHFFFAOYSA-N 0 2 245.238 0.345 50 0 BCAALN COC(=O)c1ccsc1NS(C)(=O)=O ZINC000001389750 342699769 /nfs/dbraw/zinc/69/97/69/342699769.db2.gz KHOIHLDTTZVASG-UHFFFAOYSA-N 0 2 235.286 0.906 50 0 BCAALN O=C([O-])[C@H]1CS[C@H](c2ccccn2)[NH2+]1 ZINC000002159985 342716307 /nfs/dbraw/zinc/71/63/07/342716307.db2.gz FRABGDHEKOTVGC-HTQZYQBOSA-N 0 2 210.258 0.870 50 0 BCAALN Cc1c([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cnn1C ZINC000002757990 342727010 /nfs/dbraw/zinc/72/70/10/342727010.db2.gz ZADLRJKAJGZJSU-JGVFFNPUSA-N 0 2 227.289 0.517 50 0 BCAALN O=C1NC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000005673649 342768269 /nfs/dbraw/zinc/76/82/69/342768269.db2.gz MGVPVRLXERNCTE-UHFFFAOYSA-N 0 2 238.630 0.918 50 0 BCAALN NC(C(=O)Nc1cccnc1)C(F)(F)F ZINC000336003863 136263376 /nfs/dbraw/zinc/26/33/76/136263376.db2.gz SQKBJZZQMVNPBO-LURJTMIESA-N 0 2 219.166 0.910 50 0 BCAALN NC(C(=O)Nc1cccnc1)C(F)(F)F ZINC000336003864 136263416 /nfs/dbraw/zinc/26/34/16/136263416.db2.gz SQKBJZZQMVNPBO-ZCFIWIBFSA-N 0 2 219.166 0.910 50 0 BCAALN CCn1ncc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1C ZINC000034926106 343280547 /nfs/dbraw/zinc/28/05/47/343280547.db2.gz VKZNVGVNZZQMHN-BDAKNGLRSA-N 0 2 241.316 1.000 50 0 BCAALN O=C([O-])[C@@H]1CS[C@@H](Cn2cc(Cl)cn2)[NH2+]1 ZINC000034926120 343280574 /nfs/dbraw/zinc/28/05/74/343280574.db2.gz ORHDBWFNALEEOT-BQBZGAKWSA-N 0 2 247.707 0.652 50 0 BCAALN C[C@@H](O)CCNc1[nH+]cccc1C(=O)[O-] ZINC000042783900 343453461 /nfs/dbraw/zinc/45/34/61/343453461.db2.gz IGCXDFLDNALDOG-SSDOTTSWSA-N 0 2 210.233 0.963 50 0 BCAALN O=C([O-])c1ccc[nH+]c1N1CC[C@@H](O)C1 ZINC000042783577 343453788 /nfs/dbraw/zinc/45/37/88/343453788.db2.gz BILSMTPKWHRMBA-SSDOTTSWSA-N 0 2 208.217 0.351 50 0 BCAALN O=c1[nH]nc2sc3ccccc3n2c1=O ZINC000000347203 344716007 /nfs/dbraw/zinc/71/60/07/344716007.db2.gz GWOWLRPLMWPCNW-UHFFFAOYSA-N 0 2 219.225 0.598 50 0 BCAALN C[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)C(C)(C)C)CC1 ZINC000020180636 347411930 /nfs/dbraw/zinc/41/19/30/347411930.db2.gz ROEXQYBROINXNV-VIFPVBQESA-N 0 2 242.319 0.650 50 0 BCAALN Cc1nn(C)cc1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000005577074 180380683 /nfs/dbraw/zinc/38/06/83/180380683.db2.gz DBEAJUWJEQROSB-JGVFFNPUSA-N 0 2 227.289 0.517 50 0 BCAALN Cn1c(O)c(Cc2ccccc2)c(=O)n(C)c1=O ZINC000000980099 350967508 /nfs/dbraw/zinc/96/75/08/350967508.db2.gz JOBKZALYQYGIAA-UHFFFAOYSA-N 0 2 246.266 0.896 50 0 BCAALN C[C@@]([NH3+])(c1ccccc1)[P@@](=O)([O-])O ZINC000001879688 351631090 /nfs/dbraw/zinc/63/10/90/351631090.db2.gz FWXVKXCQHFDWHU-QMMMGPOBSA-N 0 2 201.162 0.996 50 0 BCAALN C[C@@]([NH3+])(c1ccccc1)[P@](=O)([O-])O ZINC000001879688 351631093 /nfs/dbraw/zinc/63/10/93/351631093.db2.gz FWXVKXCQHFDWHU-QMMMGPOBSA-N 0 2 201.162 0.996 50 0 BCAALN O=C(c1ccccc1)C1NC(=O)NC(=O)C1=O ZINC000001406589 353402297 /nfs/dbraw/zinc/40/22/97/353402297.db2.gz MRLUZABRNQYRDV-UHFFFAOYSA-N 0 2 232.195 0.412 50 0 BCAALN O=C(c1ccccc1)c1[nH]c(=O)[nH]c(=O)c1O ZINC000001406589 353402300 /nfs/dbraw/zinc/40/23/00/353402300.db2.gz MRLUZABRNQYRDV-UHFFFAOYSA-N 0 2 232.195 0.412 50 0 BCAALN [NH3+]Nc1nc(=O)c(Cc2ccccc2)n[n-]1 ZINC000005124014 181520990 /nfs/dbraw/zinc/52/09/90/181520990.db2.gz NEKXLDHACYGHCD-UHFFFAOYSA-N 0 2 217.232 0.041 50 0 BCAALN Cc1nc(=NCc2nccc(C)n2)s[nH]1 ZINC000408524129 384289411 /nfs/dbraw/zinc/28/94/11/384289411.db2.gz QLZGINIDSYQPBH-UHFFFAOYSA-N 0 2 221.289 0.979 50 0 BCAALN O=c1[nH]nc(CSCc2ccon2)[nH]1 ZINC000096191821 384443954 /nfs/dbraw/zinc/44/39/54/384443954.db2.gz RJUOEJKUJGEXLR-UHFFFAOYSA-N 0 2 212.234 0.519 50 0 BCAALN CCCCOC(=O)CCc1n[nH]c(=O)[nH]c1=O ZINC000008578916 384817112 /nfs/dbraw/zinc/81/71/12/384817112.db2.gz QQNUVQNPMKMXLK-UHFFFAOYSA-N 0 2 241.247 0.559 50 0 BCAALN O=c1cc(O)[nH]c(=O)n1Cc1ccccc1 ZINC000018227446 385038322 /nfs/dbraw/zinc/03/83/22/385038322.db2.gz PBVUYUGITDSSDN-UHFFFAOYSA-N 0 2 218.212 0.291 50 0 BCAALN O=c1cc(O)n(Cc2ccccc2)c(=O)[nH]1 ZINC000018227446 385038326 /nfs/dbraw/zinc/03/83/26/385038326.db2.gz PBVUYUGITDSSDN-UHFFFAOYSA-N 0 2 218.212 0.291 50 0 BCAALN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000227147999 385096810 /nfs/dbraw/zinc/09/68/10/385096810.db2.gz KNUKAHXOZIDGMO-VHSXEESVSA-N 0 2 242.319 0.792 50 0 BCAALN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000227147999 385096817 /nfs/dbraw/zinc/09/68/17/385096817.db2.gz KNUKAHXOZIDGMO-VHSXEESVSA-N 0 2 242.319 0.792 50 0 BCAALN C[N@H+](CC(=O)[O-])CC(=O)Nc1cccc(N)c1 ZINC000062462210 385172784 /nfs/dbraw/zinc/17/27/84/385172784.db2.gz DRMAIBQXCGCOCU-UHFFFAOYSA-N 0 2 237.259 0.224 50 0 BCAALN C[N@@H+](CC(=O)[O-])CC(=O)Nc1cccc(N)c1 ZINC000062462210 385172790 /nfs/dbraw/zinc/17/27/90/385172790.db2.gz DRMAIBQXCGCOCU-UHFFFAOYSA-N 0 2 237.259 0.224 50 0 BCAALN [NH3+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000000319723 132313360 /nfs/dbraw/zinc/31/33/60/132313360.db2.gz XHGJRPHMWRRIDE-UHFFFAOYSA-N 0 2 222.244 0.804 50 0 BCAALN C[C@@H](CN(C)c1nc[nH+]c(N)c1Cl)C(=O)[O-] ZINC000263556026 135360129 /nfs/dbraw/zinc/36/01/29/135360129.db2.gz OIICLZHOXQWDQH-YFKPBYRVSA-N 0 2 244.682 0.869 50 0 BCAALN C[C@@H](CN(C)c1[nH+]cnc(N)c1Cl)C(=O)[O-] ZINC000263556026 135360130 /nfs/dbraw/zinc/36/01/30/135360130.db2.gz OIICLZHOXQWDQH-YFKPBYRVSA-N 0 2 244.682 0.869 50 0 BCAALN CCOC(=O)Cc1c(C)nc2cc(C)[nH]n2c1=O ZINC000005686397 170234628 /nfs/dbraw/zinc/23/46/28/170234628.db2.gz JADBLRMJQKLAFV-UHFFFAOYSA-N 0 2 249.270 0.745 50 0 BCAALN CCOC(=O)NC(=O)Nc1nncs1 ZINC000001423277 170240761 /nfs/dbraw/zinc/24/07/61/170240761.db2.gz POZFUMBXHNREDV-UHFFFAOYSA-N 0 2 216.222 0.816 50 0 BCAALN CCOC(=O)c1cnc2cc[nH]n2c1=N ZINC000102751278 170302761 /nfs/dbraw/zinc/30/27/61/170302761.db2.gz FVSDKKQFPUMUPN-UHFFFAOYSA-N 0 2 206.205 0.319 50 0 BCAALN CCc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000100137517 172008349 /nfs/dbraw/zinc/00/83/49/172008349.db2.gz PRYMGXULUFBYGM-UHFFFAOYSA-N 0 2 204.233 0.469 50 0 BCAALN CCn1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)n1 ZINC000034926099 172196356 /nfs/dbraw/zinc/19/63/56/172196356.db2.gz KKLBTWRDGHHNJP-DTWKUNHWSA-N 0 2 241.316 1.000 50 0 BCAALN CCn1cc2[nH]c(=S)n(CC)c(=O)c2n1 ZINC000006908141 172199207 /nfs/dbraw/zinc/19/92/07/172199207.db2.gz GMIPQYFDYDHBDQ-UHFFFAOYSA-N 0 2 224.289 0.922 50 0 BCAALN CN1C(=O)[C@@H](O)N(c2ccccc2)C1=O ZINC000000248349 172970953 /nfs/dbraw/zinc/97/09/53/172970953.db2.gz HRUQFAAWUDHYBX-SECBINFHSA-N 0 2 206.201 0.403 50 0 BCAALN COc1ccc(-c2cnnc(NN)n2)cc1 ZINC000019090313 175037274 /nfs/dbraw/zinc/03/72/74/175037274.db2.gz RUDCQPZUCFMBSP-UHFFFAOYSA-N 0 2 217.232 0.833 50 0 BCAALN COc1ccc(-c2cnnc(=NN)[nH]2)cc1 ZINC000019090313 175037276 /nfs/dbraw/zinc/03/72/76/175037276.db2.gz RUDCQPZUCFMBSP-UHFFFAOYSA-N 0 2 217.232 0.833 50 0 BCAALN O=C([O-])C1(C(=O)NCc2[nH]cc[nH+]2)CCC1 ZINC000070820626 490111770 /nfs/dbraw/zinc/11/17/70/490111770.db2.gz AYMCJDWCTBBQGB-UHFFFAOYSA-N 0 2 223.232 0.281 50 0 BCAALN Cc1n[nH]c(CNCc2n[nH]c(=O)[nH]2)c1Cl ZINC000952979880 644448964 /nfs/dbraw/zinc/44/89/64/644448964.db2.gz GGBSJZCLODQJEQ-UHFFFAOYSA-N 0 2 242.670 0.485 50 0 BCAALN Cc1cc2ncc(-n3cncn3)c(=O)n2[nH]1 ZINC000005737321 178304077 /nfs/dbraw/zinc/30/40/77/178304077.db2.gz BKCKMZJYWYSRDJ-UHFFFAOYSA-N 0 2 216.204 0.324 50 0 BCAALN O=C1NC(=O)[C@]23CCCc4cccc(c42)C(=O)[C@H]13 ZINC000000119861 342675359 /nfs/dbraw/zinc/67/53/59/342675359.db2.gz KWUXACIWMYKRCI-QMTHXVAHSA-N 0 2 241.246 0.730 50 0 BCAALN O=C1NC(=O)N(CCc2cccs2)C1=O ZINC000004206558 342744162 /nfs/dbraw/zinc/74/41/62/342744162.db2.gz IDYWZSYRNZHKBR-UHFFFAOYSA-N 0 2 224.241 0.369 50 0 BCAALN Cc1c([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cnn1C ZINC000002757988 342727024 /nfs/dbraw/zinc/72/70/24/342727024.db2.gz ZADLRJKAJGZJSU-HTQZYQBOSA-N 0 2 227.289 0.517 50 0 BCAALN O=C1NC(=O)N(Cc2ccccc2Cl)C1=O ZINC000005679445 342768486 /nfs/dbraw/zinc/76/84/86/342768486.db2.gz PAIXXXIGLYMQHM-UHFFFAOYSA-N 0 2 238.630 0.918 50 0 BCAALN Cc1cc2nc(C)c(CCO)c(=O)n2[nH]1 ZINC000018199569 259359570 /nfs/dbraw/zinc/35/95/70/259359570.db2.gz WIMBPDSXSLALMB-UHFFFAOYSA-N 0 2 207.233 0.174 50 0 BCAALN CC[C@@H](O)C(F)(F)C(O)(O)C(F)(F)F ZINC000005476762 346618912 /nfs/dbraw/zinc/61/89/12/346618912.db2.gz PXVCBGPRJSKCAW-GSVOUGTGSA-N 0 2 224.125 0.636 50 0 BCAALN Cc1nc2c(=O)[nH]c(=S)nc-2[nH]c1C ZINC000008462106 180060643 /nfs/dbraw/zinc/06/06/43/180060643.db2.gz FMPVXDGAZOSEMT-UHFFFAOYSA-N 0 2 208.246 0.619 50 0 BCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000054068008 387124887 /nfs/dbraw/zinc/12/48/87/387124887.db2.gz KNUKAHXOZIDGMO-ZJUUUORDSA-N 0 2 242.319 0.792 50 0 BCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000054068008 387124891 /nfs/dbraw/zinc/12/48/91/387124891.db2.gz KNUKAHXOZIDGMO-ZJUUUORDSA-N 0 2 242.319 0.792 50 0 BCAALN Cc1n[n-]c(NCCCn2cc[nH+]c2)nc1=O ZINC000007996493 388399376 /nfs/dbraw/zinc/39/93/76/388399376.db2.gz OEEWXOWCFCJNRG-UHFFFAOYSA-N 0 2 234.263 0.172 50 0 BCAALN CCOC[C@@H]1C[N@@H+]([C@@H](CC)C(=O)[O-])CCO1 ZINC000530173678 388620705 /nfs/dbraw/zinc/62/07/05/388620705.db2.gz XZHOZXVLGBVTNH-UWVGGRQHSA-N 0 2 231.292 0.587 50 0 BCAALN CCOC[C@@H]1C[N@H+]([C@@H](CC)C(=O)[O-])CCO1 ZINC000530173678 388620708 /nfs/dbraw/zinc/62/07/08/388620708.db2.gz XZHOZXVLGBVTNH-UWVGGRQHSA-N 0 2 231.292 0.587 50 0 BCAALN CC(C)[C@H](C)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000095428045 388770091 /nfs/dbraw/zinc/77/00/91/388770091.db2.gz GNZRGLZYVRJVLS-UWVGGRQHSA-N 0 2 242.319 0.696 50 0 BCAALN CC(C)[C@H](C)NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000095428045 388770094 /nfs/dbraw/zinc/77/00/94/388770094.db2.gz GNZRGLZYVRJVLS-UWVGGRQHSA-N 0 2 242.319 0.696 50 0 BCAALN COCCOCCc1[nH]cc(C(=O)[O-])[nH+]1 ZINC000229904498 174360194 /nfs/dbraw/zinc/36/01/94/174360194.db2.gz VQNVGWVXXPMEEE-UHFFFAOYSA-N 0 2 214.221 0.313 50 0 BCAALN Cc1n[nH]cc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000049476145 411235465 /nfs/dbraw/zinc/23/54/65/411235465.db2.gz XDLYIMCRSLTQCK-FSPLSTOPSA-N 0 2 210.193 0.322 50 0 BCAALN Cc1[nH]n(C)c(=O)c1C(=O)NCc1ccco1 ZINC000155409320 168133827 /nfs/dbraw/zinc/13/38/27/168133827.db2.gz GYNNJZBJFZMWDV-VIFPVBQESA-N 0 2 235.243 0.360 50 0 BCAALN CC1=NN(c2ccccc2)C(=O)[C@@H]1NO ZINC000005614446 168135271 /nfs/dbraw/zinc/13/52/71/168135271.db2.gz YUFVPYWFFFVWSA-SECBINFHSA-N 0 2 205.217 0.757 50 0 BCAALN Cc1[nH]n(-c2ccccc2)c(=O)c1NO ZINC000005614446 168135273 /nfs/dbraw/zinc/13/52/73/168135273.db2.gz YUFVPYWFFFVWSA-SECBINFHSA-N 0 2 205.217 0.757 50 0 BCAALN CC1CCN(Cn2[nH]c(=O)ccc2=O)CC1 ZINC000013479816 168184292 /nfs/dbraw/zinc/18/42/92/168184292.db2.gz QGXVCRAQWNVWIH-UHFFFAOYSA-N 0 2 223.276 0.638 50 0 BCAALN CCOC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000101457498 170235321 /nfs/dbraw/zinc/23/53/21/170235321.db2.gz WLLPQMBOWITASS-UHFFFAOYSA-N 0 2 235.243 0.849 50 0 BCAALN CCOC(=O)NC(=O)NC(=O)OCC ZINC000001641462 170241018 /nfs/dbraw/zinc/24/10/18/170241018.db2.gz FWARNCMTCYKUBS-UHFFFAOYSA-N 0 2 204.182 0.599 50 0 BCAALN CCOC(=O)[C@H]([NH3+])/C=C(\C)C[P@@](=O)([O-])O ZINC000022309273 170274092 /nfs/dbraw/zinc/27/40/92/170274092.db2.gz OKDOWCKDTWNRCB-PTYLAXBQSA-N 0 2 237.192 0.001 50 0 in-vitro BCAALN CCOC(=O)[C@H]([NH3+])/C=C(\C)C[P@](=O)([O-])O ZINC000022309273 170274094 /nfs/dbraw/zinc/27/40/94/170274094.db2.gz OKDOWCKDTWNRCB-PTYLAXBQSA-N 0 2 237.192 0.001 50 0 in-vitro BCAALN CCOC(=O)c1oc2ncccc2c1O ZINC000199658572 170282859 /nfs/dbraw/zinc/28/28/59/170282859.db2.gz SNDPFXPTLCPYFZ-QMMMGPOBSA-N 0 2 207.185 0.588 50 0 BCAALN CCc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000009341700 172015557 /nfs/dbraw/zinc/01/55/57/172015557.db2.gz VTEXRVMXTNXZSI-UHFFFAOYSA-N 0 2 204.233 0.881 50 0 BCAALN C[N@@H+]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000021984122 173069813 /nfs/dbraw/zinc/06/98/13/173069813.db2.gz VWZNEKDBBGXKOE-MRVPVSSYSA-N 0 2 244.291 0.622 50 0 BCAALN C[N@H+]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000021984122 173069815 /nfs/dbraw/zinc/06/98/15/173069815.db2.gz VWZNEKDBBGXKOE-MRVPVSSYSA-N 0 2 244.291 0.622 50 0 BCAALN COc1cccc(-c2cnnc(NN)n2)c1 ZINC000019090310 175235212 /nfs/dbraw/zinc/23/52/12/175235212.db2.gz VFQKUNUNUMFNQG-UHFFFAOYSA-N 0 2 217.232 0.833 50 0 BCAALN C[C@@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)CC(=O)[O-] ZINC000035304820 176078782 /nfs/dbraw/zinc/07/87/82/176078782.db2.gz WMZVGNVCYZWJQC-ZJUUUORDSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)CC(=O)[O-] ZINC000035304820 176078783 /nfs/dbraw/zinc/07/87/83/176078783.db2.gz WMZVGNVCYZWJQC-ZJUUUORDSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@H]1CCCC[C@@H]1N1C(=O)NC(=O)C1=O ZINC000002619057 177082324 /nfs/dbraw/zinc/08/23/24/177082324.db2.gz BYUCGTZZXWBWNB-BQBZGAKWSA-N 0 2 210.233 0.644 50 0 BCAALN C[C@H]1CN(Cn2[nH]c(=O)ccc2=O)C[C@H](C)O1 ZINC000008853600 177272165 /nfs/dbraw/zinc/27/21/65/177272165.db2.gz ZENFBONHKZIOCR-IUCAKERBSA-N 0 2 239.275 0.016 50 0 BCAALN CCCC[C@H](NC(=O)Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000863981637 589332930 /nfs/dbraw/zinc/33/29/30/589332930.db2.gz ANFHNBJXIRHQQZ-QMMMGPOBSA-N 0 2 239.275 0.712 50 0 BCAALN O=C([O-])[C@@H]1CS[C@H](c2cccnc2)[NH2+]1 ZINC000000295212 342682629 /nfs/dbraw/zinc/68/26/29/342682629.db2.gz FSNGLHIMQHWTNF-JGVFFNPUSA-N 0 2 210.258 0.870 50 0 BCAALN Cc1ccc(-c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000004086637 342741915 /nfs/dbraw/zinc/74/19/15/342741915.db2.gz IHHIJOXCOGNCCB-UHFFFAOYSA-N 0 2 218.212 0.445 50 0 BCAALN Cc1onc(C(=O)[O-])c1C[NH+]1CCOCC1 ZINC000012404883 342851524 /nfs/dbraw/zinc/85/15/24/342851524.db2.gz WWEQFPZKRLFAKK-UHFFFAOYSA-N 0 2 226.232 0.513 50 0 BCAALN O=c1ccc(=O)n(CN2CCCCC2)[nH]1 ZINC000015799982 342901498 /nfs/dbraw/zinc/90/14/98/342901498.db2.gz GFGVOKCVPFVNSC-UHFFFAOYSA-N 0 2 209.249 0.392 50 0 BCAALN C[C@H](NC(=O)Cc1cn2ccccc2[nH+]1)C(=O)[O-] ZINC000037434688 343345445 /nfs/dbraw/zinc/34/54/45/343345445.db2.gz ZBWIWSHWIGKQDR-QMMMGPOBSA-N 0 2 247.254 0.466 50 0 BCAALN COC(=O)Cc1c(O)c2ccccc2n(C)c1=O ZINC000001322594 353139170 /nfs/dbraw/zinc/13/91/70/353139170.db2.gz CWRPUDYMTMQRPB-UHFFFAOYSA-N 0 2 247.250 0.960 50 0 BCAALN Cc1ccccc1C(N)=[NH+]c1nnn[n-]1 ZINC000008775341 188161665 /nfs/dbraw/zinc/16/16/65/188161665.db2.gz FREGYVABOSQYKW-UHFFFAOYSA-N 0 2 202.221 0.946 50 0 BCAALN CCOC(=O)c1cc2[nH]cccc-2c1O ZINC000225458335 188181108 /nfs/dbraw/zinc/18/11/08/188181108.db2.gz ZVXZPBMNQFQOSR-MRVPVSSYSA-N 0 2 205.213 1.000 50 0 BCAALN COC(=O)Cc1c(O)c2ccccc2[nH]c1=O ZINC000008995147 359684946 /nfs/dbraw/zinc/68/49/46/359684946.db2.gz WKLBKDODKZAROM-UHFFFAOYSA-N 0 2 233.223 0.949 50 0 BCAALN O=c1[nH]cnc(O)c1I ZINC000085225006 183011763 /nfs/dbraw/zinc/01/17/63/183011763.db2.gz OAUCVETUZZGRQY-UHFFFAOYSA-N 0 2 237.984 0.080 50 0 BCAALN CS(=O)(=O)c1ccc2nnn(O)c2c1 ZINC000003289669 384002236 /nfs/dbraw/zinc/00/22/36/384002236.db2.gz NRPKIXCTALATKX-UHFFFAOYSA-N 0 2 213.218 0.072 50 0 BCAALN C[N@H+](CC(=O)[O-])[C@H]1CCN(c2ccccc2)C1=O ZINC000237183743 383977162 /nfs/dbraw/zinc/97/71/62/383977162.db2.gz QKHDOSZYFSBROR-NSHDSACASA-N 0 2 248.282 0.808 50 0 BCAALN C[N@@H+](CC(=O)[O-])[C@H]1CCN(c2ccccc2)C1=O ZINC000237183743 383977169 /nfs/dbraw/zinc/97/71/69/383977169.db2.gz QKHDOSZYFSBROR-NSHDSACASA-N 0 2 248.282 0.808 50 0 BCAALN CC(=O)c1ccc(S(C)(=O)=O)c(O)c1 ZINC000039947723 384125011 /nfs/dbraw/zinc/12/50/11/384125011.db2.gz LTRQTGVLIJZYIO-UHFFFAOYSA-N 0 2 214.242 0.998 50 0 BCAALN CC(NCc1ccco1)=C1C(=O)NC(=O)NC1=O ZINC000101034430 384180986 /nfs/dbraw/zinc/18/09/86/384180986.db2.gz VWVFTUNXOXLFMA-UHFFFAOYSA-N 0 2 249.226 0.009 50 0 BCAALN COC(=O)c1c(O)nc2ccccn2c1=O ZINC000011919856 384301039 /nfs/dbraw/zinc/30/10/39/384301039.db2.gz XXZMPJQRBSTHCX-UHFFFAOYSA-N 0 2 220.184 0.187 50 0 BCAALN CCOP(=O)(OCC)[C@@H]1NC=NC1=O ZINC000002277731 384561842 /nfs/dbraw/zinc/56/18/42/384561842.db2.gz HJIFEAZLVODTDF-ZETCQYMHSA-N 0 2 220.165 0.737 50 0 BCAALN CCOP(=O)(OCC)c1nc[nH]c1O ZINC000002277731 384561850 /nfs/dbraw/zinc/56/18/50/384561850.db2.gz HJIFEAZLVODTDF-ZETCQYMHSA-N 0 2 220.165 0.737 50 0 BCAALN O=C([O-])c1ccc(C[NH+]2CCOCC2)cn1 ZINC000084193055 384845121 /nfs/dbraw/zinc/84/51/21/384845121.db2.gz JBLXBBXKIFHEBB-UHFFFAOYSA-N 0 2 222.244 0.612 50 0 BCAALN CCCn1nc(C(=O)NOCC)ccc1=O ZINC000070275270 384989653 /nfs/dbraw/zinc/98/96/53/384989653.db2.gz SGZDFTWGAFQZHM-UHFFFAOYSA-N 0 2 225.248 0.335 50 0 BCAALN CCCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000005847635 385052604 /nfs/dbraw/zinc/05/26/04/385052604.db2.gz FFBPHMIUFVJBOZ-LURJTMIESA-N 0 2 229.305 0.459 50 0 BCAALN O=C([O-])c1cccc(NC[C@]2(O)CCOC2)[nH+]1 ZINC000227168183 385101917 /nfs/dbraw/zinc/10/19/17/385101917.db2.gz GVIWLHBLFWFQMC-LLVKDONJSA-N 0 2 238.243 0.343 50 0 BCAALN COc1nonc1NCn1nc(C)cc1C ZINC000000139961 385259067 /nfs/dbraw/zinc/25/90/67/385259067.db2.gz GJYAUNIMZKFPJY-UHFFFAOYSA-N 0 2 223.236 0.961 50 0 BCAALN CO[C@H](C)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000089573798 387369198 /nfs/dbraw/zinc/36/91/98/387369198.db2.gz HNBNMIDRGWVPCJ-ZCFIWIBFSA-N 0 2 220.232 0.931 50 0 BCAALN Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)c(C)o1 ZINC000336079556 134074049 /nfs/dbraw/zinc/07/40/49/134074049.db2.gz ILMIZFMONHMKCE-UHFFFAOYSA-N 0 2 236.231 0.650 50 0 BCAALN CCOC(=O)c1cc2[nH]cccc-2c1O ZINC000225458373 170282650 /nfs/dbraw/zinc/28/26/50/170282650.db2.gz ZVXZPBMNQFQOSR-QMMMGPOBSA-N 0 2 205.213 1.000 50 0 BCAALN CCn1c(=O)c2c(cnn2C)[nH]c1=S ZINC000101621721 172146679 /nfs/dbraw/zinc/14/66/79/172146679.db2.gz LCMBITOQDSLXTN-UHFFFAOYSA-N 0 2 210.262 0.439 50 0 BCAALN CN1CC[C@@H](Nc2nc(C3CC3)no2)C1=O ZINC000078020875 173125339 /nfs/dbraw/zinc/12/53/39/173125339.db2.gz FSBNSORMUJWTKC-SSDOTTSWSA-N 0 2 222.248 0.590 50 0 BCAALN CS(=O)(=O)N[C@@H](C1CC1)C(F)(F)F ZINC000308193618 175431245 /nfs/dbraw/zinc/43/12/45/175431245.db2.gz QJPSJBCNPBIFBZ-YFKPBYRVSA-N 0 2 217.212 0.877 50 0 BCAALN C[C@@H]1CN(c2cc[nH+]c(C(=O)[O-])c2)C[C@]1(C)O ZINC000091986854 176319733 /nfs/dbraw/zinc/31/97/33/176319733.db2.gz LAMAAZGRYHCTSF-PELKAZGASA-N 0 2 236.271 0.987 50 0 BCAALN CCn1ncc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1C ZINC000034926103 487673035 /nfs/dbraw/zinc/67/30/35/487673035.db2.gz VKZNVGVNZZQMHN-DTWKUNHWSA-N 0 2 241.316 1.000 50 0 BCAALN CC[C@H](C(=O)NCc1n[nH]c(=O)[nH]1)n1cccc1 ZINC000670438211 487488008 /nfs/dbraw/zinc/48/80/08/487488008.db2.gz GCSYWEWTPWPICU-MRVPVSSYSA-N 0 2 249.274 0.579 50 0 BCAALN Cc1c[nH]c(CN(C)C(=O)N[C@H](C)C(=O)[O-])[nH+]1 ZINC000670452366 487505420 /nfs/dbraw/zinc/50/54/20/487505420.db2.gz AXRXHXVHHAZBRS-SSDOTTSWSA-N 0 2 240.263 0.333 50 0 BCAALN Cc1nonc1C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000070618079 643052324 /nfs/dbraw/zinc/05/23/24/643052324.db2.gz HPMOXOXNSLPQBR-SNVBAGLBSA-N 0 2 225.248 0.817 50 0 BCAALN Cc1nonc1C[N@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000070618079 643052329 /nfs/dbraw/zinc/05/23/29/643052329.db2.gz HPMOXOXNSLPQBR-SNVBAGLBSA-N 0 2 225.248 0.817 50 0 BCAALN CCSC1=[NH+]CN(CCCC(=O)[O-])CN1 ZINC000000371907 342685353 /nfs/dbraw/zinc/68/53/53/342685353.db2.gz LMBOKPMILJTZFF-UHFFFAOYSA-N 0 2 231.321 0.781 50 0 BCAALN O=c1nc[nH]c2c3ccnnc3sc21 ZINC000003847010 342738226 /nfs/dbraw/zinc/73/82/26/342738226.db2.gz CQOJUGRUKJBDDU-UHFFFAOYSA-N 0 2 204.214 0.928 50 0 BCAALN Cc1onc(C(=O)[O-])c1Cn1cc[nH+]c1 ZINC000013945716 342874396 /nfs/dbraw/zinc/87/43/96/342874396.db2.gz KJENJEJHBPHCQT-UHFFFAOYSA-N 0 2 207.189 0.926 50 0 BCAALN Cn1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cn1 ZINC000020074868 342967872 /nfs/dbraw/zinc/96/78/72/342967872.db2.gz URGOHJSFVQDBFR-RNFRBKRXSA-N 0 2 213.262 0.208 50 0 BCAALN O=C([O-])c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000022145962 343042424 /nfs/dbraw/zinc/04/24/24/343042424.db2.gz SHBBSWCAQFGGHI-UHFFFAOYSA-N 0 2 234.255 0.317 50 0 BCAALN O=C([O-])c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000022145962 343042425 /nfs/dbraw/zinc/04/24/25/343042425.db2.gz SHBBSWCAQFGGHI-UHFFFAOYSA-N 0 2 234.255 0.317 50 0 BCAALN O=c1c2cnc3ccnn3c2ccn1O ZINC000040162891 343397338 /nfs/dbraw/zinc/39/73/38/343397338.db2.gz LNBBAAKEXPSAEB-UHFFFAOYSA-N 0 2 202.173 0.282 50 0 BCAALN O=C([O-])CC1(NC(=O)/C=C/c2[nH]cc[nH+]2)CCC1 ZINC000585134929 344147569 /nfs/dbraw/zinc/14/75/69/344147569.db2.gz POKIXCBSVCFPHC-NSCUHMNNSA-N 0 2 249.270 0.937 50 0 BCAALN CC(=O)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O ZINC000003068562 346228015 /nfs/dbraw/zinc/22/80/15/346228015.db2.gz QRUPMTNRRVKRFO-UHFFFAOYSA-N 0 2 246.222 0.434 50 0 BCAALN Nc1c(-c2n[nH]c(=O)[nH]2)cnn1-c1ccccc1 ZINC000042040311 352617074 /nfs/dbraw/zinc/61/70/74/352617074.db2.gz LTPTVTSKVAEQMV-UHFFFAOYSA-N 0 2 242.242 0.533 50 0 BCAALN O=c1cc(O)nc2n1CC[C@@H](C(F)(F)F)N2 ZINC000114866201 368386632 /nfs/dbraw/zinc/38/66/32/368386632.db2.gz GGXZASLIACHMJE-BYPYZUCNSA-N 0 2 235.165 0.695 50 0 BCAALN Cc1cc(=O)n(-c2ccc(Cl)nn2)[nH]1 ZINC000096068589 371395243 /nfs/dbraw/zinc/39/52/43/371395243.db2.gz GLEZUMPZSBSIJX-UHFFFAOYSA-N 0 2 210.624 0.917 50 0 BCAALN CCCc1nn2c(nc(C)c(N)c2=O)[nH]1 ZINC000009605542 374177107 /nfs/dbraw/zinc/17/71/07/374177107.db2.gz ISCNKBXRVKFCCW-UHFFFAOYSA-N 0 2 207.237 0.673 50 0 BCAALN O=C([O-])[C@H]1CS[C@H](c2cccnc2)[NH2+]1 ZINC000000295207 182544694 /nfs/dbraw/zinc/54/46/94/182544694.db2.gz FSNGLHIMQHWTNF-HTQZYQBOSA-N 0 2 210.258 0.870 50 0 BCAALN [O-][NH2+][C@H]1[C@@H]2C[C@H]3C4C5C(C42)[C@@H]1C[C@H]5[C@@H]3NO ZINC000257357737 183172603 /nfs/dbraw/zinc/17/26/03/183172603.db2.gz PQJYHEKFAHEHBV-LQPJYNCMSA-N 0 2 222.288 0.459 50 0 BCAALN CCC[C@@H](C)NC(=O)Cn1[nH]c(=O)ccc1=O ZINC000089949464 169368175 /nfs/dbraw/zinc/36/81/75/169368175.db2.gz KVNAICXWFRLLQN-MRVPVSSYSA-N 0 2 239.275 0.254 50 0 BCAALN O=C([O-])C1([NH2+]Cc2ccccc2)COC1 ZINC000087597672 383853472 /nfs/dbraw/zinc/85/34/72/383853472.db2.gz KMSVJIAOOXCXQL-UHFFFAOYSA-N 0 2 207.229 0.630 50 0 BCAALN CSc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000100643238 384649368 /nfs/dbraw/zinc/64/93/68/384649368.db2.gz LMBAQBMNOQODDY-UHFFFAOYSA-N 0 2 222.273 0.628 50 0 BCAALN Cn1nccc1C(=O)C=C(O)c1ccnn1C ZINC000100781518 384653831 /nfs/dbraw/zinc/65/38/31/384653831.db2.gz ZXXSGKVVNSJBPN-UHFFFAOYSA-N 0 2 232.243 0.609 50 0 BCAALN c1ccc(C[N@@H+]2CCO[C@H](c3nnn[n-]3)C2)cc1 ZINC000060276591 385078402 /nfs/dbraw/zinc/07/84/02/385078402.db2.gz NTUBGCSUPDGRHM-NSHDSACASA-N 0 2 245.286 0.773 50 0 BCAALN c1ccc(C[N@H+]2CCO[C@H](c3nnn[n-]3)C2)cc1 ZINC000060276591 385078413 /nfs/dbraw/zinc/07/84/13/385078413.db2.gz NTUBGCSUPDGRHM-NSHDSACASA-N 0 2 245.286 0.773 50 0 BCAALN c1ccc(CN2CCO[C@H](c3nn[nH]n3)C2)cc1 ZINC000060276591 385078437 /nfs/dbraw/zinc/07/84/37/385078437.db2.gz NTUBGCSUPDGRHM-NSHDSACASA-N 0 2 245.286 0.773 50 0 BCAALN CC(=O)c1cccc(NC(=O)c2nn[nH]n2)c1O ZINC000027628000 388596407 /nfs/dbraw/zinc/59/64/07/388596407.db2.gz OIKJIJFUQSAJBU-UHFFFAOYSA-N 0 2 247.214 0.360 50 0 BCAALN O=C([O-])[C@H]1CN(c2cccc[nH+]2)CCO1 ZINC000072343511 132396029 /nfs/dbraw/zinc/39/60/29/132396029.db2.gz XTLJUOOVAAKIFK-MRVPVSSYSA-N 0 2 208.217 0.371 50 0 BCAALN Cc1nc2[nH]ccc2c(N(C)CC(=O)[O-])[nH+]1 ZINC000263417668 135352845 /nfs/dbraw/zinc/35/28/45/135352845.db2.gz OLFUIAVEPQRBGU-UHFFFAOYSA-N 0 2 220.232 0.787 50 0 BCAALN Cc1nc(N(C)C[C@@H](C)C(=O)[O-])cc[nH+]1 ZINC000054935289 398020072 /nfs/dbraw/zinc/02/00/72/398020072.db2.gz PJOOELZBJDZRTG-SSDOTTSWSA-N 0 2 209.249 0.942 50 0 BCAALN Cc1[nH]n(C)c(=O)c1C(=O)NCc1ccco1 ZINC000155409422 168133859 /nfs/dbraw/zinc/13/38/59/168133859.db2.gz GYNNJZBJFZMWDV-SECBINFHSA-N 0 2 235.243 0.360 50 0 BCAALN COCc1csc(NS(C)(=O)=O)n1 ZINC000097143818 411660412 /nfs/dbraw/zinc/66/04/12/411660412.db2.gz COKZVLGDJHOIEZ-UHFFFAOYSA-N 0 2 222.291 0.661 50 0 BCAALN CCc1nnc(NS(C)(=O)=O)s1 ZINC000005582456 172060476 /nfs/dbraw/zinc/06/04/76/172060476.db2.gz YNMPHLTVJLYWDB-UHFFFAOYSA-N 0 2 207.280 0.472 50 0 BCAALN CCn1c(=O)c2nn(C)cc2[nH]c1=S ZINC000033268061 172146533 /nfs/dbraw/zinc/14/65/33/172146533.db2.gz JBBMHXLSAMJVDC-UHFFFAOYSA-N 0 2 210.262 0.439 50 0 BCAALN CCn1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)n1 ZINC000034926102 172199363 /nfs/dbraw/zinc/19/93/63/172199363.db2.gz KKLBTWRDGHHNJP-BDAKNGLRSA-N 0 2 241.316 1.000 50 0 BCAALN CN1CC[C@H](Nc2nc(C3CC3)no2)C1=O ZINC000078020873 173155927 /nfs/dbraw/zinc/15/59/27/173155927.db2.gz FSBNSORMUJWTKC-ZETCQYMHSA-N 0 2 222.248 0.590 50 0 BCAALN COc1ccc(CN2C(=O)NC(=O)C2=O)cc1 ZINC000005526996 175097560 /nfs/dbraw/zinc/09/75/60/175097560.db2.gz KRYQKSADJFFJLA-UHFFFAOYSA-N 0 2 234.211 0.274 50 0 BCAALN C[C@@H](c1ccccc1)N(C)C(=O)c1nc(=O)[nH][nH]1 ZINC000095953986 176019329 /nfs/dbraw/zinc/01/93/29/176019329.db2.gz SGUZERINJDTYQV-QMMMGPOBSA-N 0 2 246.270 0.931 50 0 BCAALN O=C([O-])Cn1nnnc1C[NH+]1CCCCCC1 ZINC000034925452 487673477 /nfs/dbraw/zinc/67/34/77/487673477.db2.gz RPQFAEGQONGBPP-UHFFFAOYSA-N 0 2 239.279 0.134 50 0 BCAALN O=c1[n-]c(CCn2cc[nH+]c2[C@H]2CCOC2)n[nH]1 ZINC000072133183 491122344 /nfs/dbraw/zinc/12/23/44/491122344.db2.gz CTNRMRWAJZINAM-QMMMGPOBSA-N 0 2 249.274 0.041 50 0 BCAALN Cc1cc(C)n(CCC(=O)Nc2nc(C)n[nH]2)n1 ZINC000112703010 588812959 /nfs/dbraw/zinc/81/29/59/588812959.db2.gz IUVIZTPDLJMEOR-UHFFFAOYSA-N 0 2 248.290 0.955 50 0 BCAALN Cc1cc(Cl)cc(-n2ncc(=O)[nH]c2=O)c1 ZINC000026028022 178063926 /nfs/dbraw/zinc/06/39/26/178063926.db2.gz NCKLWLWXSMEUSL-UHFFFAOYSA-N 0 2 237.646 0.883 50 0 BCAALN CO[C@H]1COCC[C@@H]1CNc1nc(C)ns1 ZINC000649415860 398216306 /nfs/dbraw/zinc/21/63/06/398216306.db2.gz JMTYOLYQAUKHPP-BDAKNGLRSA-N 0 2 243.332 0.732 50 0 BCAALN Cc1cc(=O)n2nc(CC(C)C)[nH]c2n1 ZINC000004732929 398246412 /nfs/dbraw/zinc/24/64/12/398246412.db2.gz BVOUQEJBQWHRNA-UHFFFAOYSA-N 0 2 206.249 0.925 50 0 BCAALN O=C1NC(=O)N(Cc2ccccc2)C1=O ZINC000006079072 342773193 /nfs/dbraw/zinc/77/31/93/342773193.db2.gz GGLAGGHAVVZWSQ-UHFFFAOYSA-N 0 2 204.185 0.265 50 0 BCAALN Cn1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cn1 ZINC000020074875 342968055 /nfs/dbraw/zinc/96/80/55/342968055.db2.gz URGOHJSFVQDBFR-BQBZGAKWSA-N 0 2 213.262 0.208 50 0 BCAALN Cc1ccc(S(=O)(=O)c2nn[nH]n2)cc1 ZINC000004806427 343273272 /nfs/dbraw/zinc/27/32/72/343273272.db2.gz IOKNULFAYJSSHW-UHFFFAOYSA-N 0 2 224.245 0.341 50 0 BCAALN O=C([O-])[C@H]1CS[C@H](Cn2cc(Cl)cn2)[NH2+]1 ZINC000034926121 343280434 /nfs/dbraw/zinc/28/04/34/343280434.db2.gz ORHDBWFNALEEOT-RNFRBKRXSA-N 0 2 247.707 0.652 50 0 BCAALN O=c1[nH]nc2n(c1=O)CCN2c1ccc(F)cc1 ZINC000034936018 343280873 /nfs/dbraw/zinc/28/08/73/343280873.db2.gz NKKFSCXZNDOMIS-UHFFFAOYSA-N 0 2 248.217 0.635 50 0 BCAALN C[N@H+](CC(=O)[O-])CC(=O)Nc1nccs1 ZINC000035304473 343293035 /nfs/dbraw/zinc/29/30/35/343293035.db2.gz MFRAQLYWMFUPNG-UHFFFAOYSA-N 0 2 229.261 0.098 50 0 BCAALN C[N@@H+](CC(=O)[O-])CC(=O)Nc1nccs1 ZINC000035304473 343293037 /nfs/dbraw/zinc/29/30/37/343293037.db2.gz MFRAQLYWMFUPNG-UHFFFAOYSA-N 0 2 229.261 0.098 50 0 BCAALN CN1C(=O)[C@H](O)N(c2ccccc2)C1=O ZINC000000248351 344660172 /nfs/dbraw/zinc/66/01/72/344660172.db2.gz HRUQFAAWUDHYBX-VIFPVBQESA-N 0 2 206.201 0.403 50 0 BCAALN CC(=O)Nc1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000011903660 345061209 /nfs/dbraw/zinc/06/12/09/345061209.db2.gz JVYJJWWDOTWPPL-UHFFFAOYSA-N 0 2 245.242 0.867 50 0 BCAALN Cc1ncc(CO[P@@](=O)([O-])O)c(C[NH3+])c1O ZINC000001532708 180160908 /nfs/dbraw/zinc/16/09/08/180160908.db2.gz ZMJGSOSNSPKHNH-UHFFFAOYSA-N 0 2 248.175 0.164 50 0 endogenous,in-man BCAALN Cc1ncc(CO[P@](=O)([O-])O)c(C[NH3+])c1O ZINC000001532708 180160909 /nfs/dbraw/zinc/16/09/09/180160909.db2.gz ZMJGSOSNSPKHNH-UHFFFAOYSA-N 0 2 248.175 0.164 50 0 endogenous,in-man BCAALN CCCn1c(=O)c2nn(C)cc2[nH]c1=S ZINC000033268060 356699926 /nfs/dbraw/zinc/69/99/26/356699926.db2.gz MZEJQTJPVGOFIK-UHFFFAOYSA-N 0 2 224.289 0.829 50 0 BCAALN O=c1[nH]nc(CNc2cccc(F)c2)[nH]1 ZINC000036559156 361172923 /nfs/dbraw/zinc/17/29/23/361172923.db2.gz WUHCFXVWUALICX-UHFFFAOYSA-N 0 2 208.196 0.849 50 0 BCAALN O=[N+]([O-])c1ccc(O)c(C=Nc2nn[nH]n2)c1 ZINC000252627807 364360727 /nfs/dbraw/zinc/36/07/27/364360727.db2.gz SBWGREZBYUTATE-UHFFFAOYSA-N 0 2 234.175 0.564 50 0 BCAALN O=c1cc(O)nc2n1CC[C@H](C(F)(F)F)N2 ZINC000114866199 368387002 /nfs/dbraw/zinc/38/70/02/368387002.db2.gz GGXZASLIACHMJE-SCSAIBSYSA-N 0 2 235.165 0.695 50 0 BCAALN Nc1nc(N)c2cc(C(=O)[O-])sc2[nH+]1 ZINC000090411837 181785209 /nfs/dbraw/zinc/78/52/09/181785209.db2.gz YRSNNPNXQJUEHL-UHFFFAOYSA-N 0 2 210.218 0.554 50 0 BCAALN CC1(C)Cc2ccccc2-c2nc(=O)[nH]c(=O)n21 ZINC000009237466 373643424 /nfs/dbraw/zinc/64/34/24/373643424.db2.gz ZNWUQLKQBLAZQB-UHFFFAOYSA-N 0 2 243.266 0.890 50 0 BCAALN O=C(NCCO)C(F)(F)C(F)(F)Cl ZINC000002765362 182188989 /nfs/dbraw/zinc/18/89/89/182188989.db2.gz SPGWIURUHBIKFA-UHFFFAOYSA-N 0 2 223.553 0.562 50 0 BCAALN O=c1cc(C(F)(F)F)nc2[nH]cnn21 ZINC000013399919 183256488 /nfs/dbraw/zinc/25/64/88/183256488.db2.gz KCCYYMMHNVDRKT-UHFFFAOYSA-N 0 2 204.111 0.849 50 0 BCAALN O=C([O-])CNc1ccc(-n2cc[nH+]c2)nn1 ZINC000004386409 384061629 /nfs/dbraw/zinc/06/16/29/384061629.db2.gz KRBKRMJLTMNOGN-UHFFFAOYSA-N 0 2 219.204 0.159 50 0 BCAALN CC(C)c1nn2c(nc(=O)cc2O)s1 ZINC000101945401 384695781 /nfs/dbraw/zinc/69/57/81/384695781.db2.gz GGZQJDLVPIUGGO-UHFFFAOYSA-N 0 2 211.246 0.980 50 0 BCAALN CC(C)CCS(=O)(=O)c1nc(N)n[nH]1 ZINC000085343328 384769570 /nfs/dbraw/zinc/76/95/70/384769570.db2.gz CZNIRTXOMNIQJA-UHFFFAOYSA-N 0 2 218.282 0.207 50 0 BCAALN CC(=O)C1c2ccccc2C(=O)N(C)C1=O ZINC000062721637 386592996 /nfs/dbraw/zinc/59/29/96/386592996.db2.gz UNIOFLXMKUJYER-SNVBAGLBSA-N 0 2 217.224 0.971 50 0 BCAALN Cn1nccc1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000002785047 388350521 /nfs/dbraw/zinc/35/05/21/388350521.db2.gz XDLNAZDVAWQTNL-VDTYLAMSSA-N 0 2 213.262 0.208 50 0 BCAALN CCONC(=O)CNC(=O)c1ccc(F)cc1 ZINC000040490234 388417920 /nfs/dbraw/zinc/41/79/20/388417920.db2.gz HOVRKHLKHYEREH-UHFFFAOYSA-N 0 2 240.234 0.623 50 0 BCAALN CC[C@H](C(=O)[O-])[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000263180554 135338178 /nfs/dbraw/zinc/33/81/78/135338178.db2.gz UEBFCPOKXWGSLY-SNVBAGLBSA-N 0 2 242.319 0.650 50 0 BCAALN CC[C@H](C(=O)[O-])[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000263180554 135338179 /nfs/dbraw/zinc/33/81/79/135338179.db2.gz UEBFCPOKXWGSLY-SNVBAGLBSA-N 0 2 242.319 0.650 50 0 BCAALN CCONC(=O)CNC(=O)c1cccc(F)c1 ZINC000022874952 397975890 /nfs/dbraw/zinc/97/58/90/397975890.db2.gz VQJDTMRGQLDPRE-UHFFFAOYSA-N 0 2 240.234 0.623 50 0 BCAALN Cc1n[nH]c(-c2ccccc2N)nc1=O ZINC000012534109 398073677 /nfs/dbraw/zinc/07/36/77/398073677.db2.gz GHPKGKUELOGSIW-UHFFFAOYSA-N 0 2 202.217 0.723 50 0 BCAALN CCONC(=O)CNC(=O)Cc1ccccc1 ZINC000032907422 398120127 /nfs/dbraw/zinc/12/01/27/398120127.db2.gz DXZHBXVDEDVUIM-UHFFFAOYSA-N 0 2 236.271 0.413 50 0 BCAALN CC(C)NC(=O)c1ccc2nnn(O)c2c1 ZINC000067321361 167087663 /nfs/dbraw/zinc/08/76/63/167087663.db2.gz ADNPNFCUOLYDOM-UHFFFAOYSA-N 0 2 220.232 0.807 50 0 BCAALN CC(C)[C@@H](C)NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000095428044 167372836 /nfs/dbraw/zinc/37/28/36/167372836.db2.gz GNZRGLZYVRJVLS-ZJUUUORDSA-N 0 2 242.319 0.696 50 0 BCAALN CC(C)[C@@H](C)NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000095428044 167372841 /nfs/dbraw/zinc/37/28/41/167372841.db2.gz GNZRGLZYVRJVLS-ZJUUUORDSA-N 0 2 242.319 0.696 50 0 BCAALN CCNC(=S)NS(=O)(=O)c1ccccc1 ZINC000013483300 170106023 /nfs/dbraw/zinc/10/60/23/170106023.db2.gz VCBJLGXHPJFFNI-UHFFFAOYSA-N 0 2 244.341 0.859 50 0 BCAALN CCOC(=O)Cc1cc(=O)n2nc(C)[nH]c2n1 ZINC000017028829 170235469 /nfs/dbraw/zinc/23/54/69/170235469.db2.gz VYDYDTYYUAKEMG-UHFFFAOYSA-N 0 2 236.231 0.244 50 0 BCAALN CCONC(=O)CN1CCCCCCC1=O ZINC000071946153 170462163 /nfs/dbraw/zinc/46/21/63/170462163.db2.gz MECDSMLFICZURN-UHFFFAOYSA-N 0 2 228.292 0.847 50 0 BCAALN CC[C@H]1C(=O)N(CC)CC[N@H+]1CC(=O)[O-] ZINC000662222538 412017839 /nfs/dbraw/zinc/01/78/39/412017839.db2.gz OAVZTAZTXNXRHL-QMMMGPOBSA-N 0 2 214.265 0.014 50 0 BCAALN CC[C@H]1C(=O)N(CC)CC[N@@H+]1CC(=O)[O-] ZINC000662222538 412017840 /nfs/dbraw/zinc/01/78/40/412017840.db2.gz OAVZTAZTXNXRHL-QMMMGPOBSA-N 0 2 214.265 0.014 50 0 BCAALN COc1ccc(CCN2C(=O)NC(=O)C2=O)cc1 ZINC000036927219 175090735 /nfs/dbraw/zinc/09/07/35/175090735.db2.gz UOEUPJAWIJGIRE-UHFFFAOYSA-N 0 2 248.238 0.316 50 0 BCAALN COc1ccc(Cc2c(O)nc(N)[nH]c2=O)cc1 ZINC000010013032 175117953 /nfs/dbraw/zinc/11/79/53/175117953.db2.gz WUUAOXNTCQWTOU-UHFFFAOYSA-N 0 2 247.254 0.657 50 0 BCAALN COc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1 ZINC000100741159 175123432 /nfs/dbraw/zinc/12/34/32/175123432.db2.gz YYZVWXFBAYXSJH-UHFFFAOYSA-N 0 2 248.238 0.711 50 0 BCAALN COc1cccc(CN2C(=O)NC(=O)C2=O)c1 ZINC000090225597 175257517 /nfs/dbraw/zinc/25/75/17/175257517.db2.gz DJWLYVPRBMBDOO-UHFFFAOYSA-N 0 2 234.211 0.274 50 0 BCAALN COc1c[nH]n(-c2ccccc2)c(=O)c1=O ZINC000013113578 175387703 /nfs/dbraw/zinc/38/77/03/175387703.db2.gz OCOVSCZOSMAWHD-UHFFFAOYSA-N 0 2 218.212 0.947 50 0 BCAALN C[C@@H]1CCCC[C@H]1N1C(=O)NC(=O)C1=O ZINC000002619056 176086069 /nfs/dbraw/zinc/08/60/69/176086069.db2.gz BYUCGTZZXWBWNB-RNFRBKRXSA-N 0 2 210.233 0.644 50 0 BCAALN O=C([O-])[C@H]1CS[C@@H](c2ccccn2)[NH2+]1 ZINC000002159979 342716288 /nfs/dbraw/zinc/71/62/88/342716288.db2.gz FRABGDHEKOTVGC-SFYZADRCSA-N 0 2 210.258 0.870 50 0 BCAALN O=S1(=O)CC[C@H](Cc2n[nH]c(=S)o2)C1 ZINC000004218386 342744507 /nfs/dbraw/zinc/74/45/07/342744507.db2.gz JOTGICFDWDTKPC-RXMQYKEDSA-N 0 2 234.302 0.709 50 0 BCAALN COc1ccc(CN=c2nc(C)[nH]s2)nn1 ZINC000521395203 398324095 /nfs/dbraw/zinc/32/40/95/398324095.db2.gz ZDKNBVWGVXQFGX-UHFFFAOYSA-N 0 2 237.288 0.679 50 0 BCAALN CCn1ncc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1C ZINC000034926105 343280285 /nfs/dbraw/zinc/28/02/85/343280285.db2.gz VKZNVGVNZZQMHN-RKDXNWHRSA-N 0 2 241.316 1.000 50 0 BCAALN O=C(Nc1ccsc1)c1nc(=O)[nH][nH]1 ZINC000072294981 344530025 /nfs/dbraw/zinc/53/00/25/344530025.db2.gz RZRSLXHBTCWLBI-UHFFFAOYSA-N 0 2 210.218 0.412 50 0 BCAALN COc1c(=O)cnn(-c2ccccc2)c1O ZINC000005729750 346626923 /nfs/dbraw/zinc/62/69/23/346626923.db2.gz IHRUCOODPMSJSZ-UHFFFAOYSA-N 0 2 218.212 0.947 50 0 BCAALN C[C@H](C(=O)[O-])[NH+]1CCN(C(=O)C(C)(C)C)CC1 ZINC000020180634 347411983 /nfs/dbraw/zinc/41/19/83/347411983.db2.gz ROEXQYBROINXNV-SECBINFHSA-N 0 2 242.319 0.650 50 0 BCAALN CC(=O)N[C@H]1C(C)=NN(c2ccccc2)C1=O ZINC000100564221 191063323 /nfs/dbraw/zinc/06/33/23/191063323.db2.gz BPYOBXVAFUNEJV-NSHDSACASA-N 0 2 231.255 0.914 50 0 BCAALN Cc1nn(C)c(C)c1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000034926096 180349162 /nfs/dbraw/zinc/34/91/62/180349162.db2.gz PIMSTSHCQXFPGE-CBAPKCEASA-N 0 2 241.316 0.825 50 0 BCAALN Cc1nn(C)cc1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000004396852 180383331 /nfs/dbraw/zinc/38/33/31/180383331.db2.gz DBEAJUWJEQROSB-SFYZADRCSA-N 0 2 227.289 0.517 50 0 BCAALN CC(=O)C1c2ccccc2C(=O)N(C)C1=O ZINC000062721638 187834809 /nfs/dbraw/zinc/83/48/09/187834809.db2.gz UNIOFLXMKUJYER-JTQLQIEISA-N 0 2 217.224 0.971 50 0 BCAALN N=NC(N)N1N=C(c2ccccc2)CC1=O ZINC000004776349 181198623 /nfs/dbraw/zinc/19/86/23/181198623.db2.gz LGEOPMYTJMQBRJ-UHFFFAOYSA-N 0 2 217.232 0.021 50 0 BCAALN NC(=O)c1c(O)[nH]c2ccccc2c1=O ZINC000006494013 181286465 /nfs/dbraw/zinc/28/64/65/181286465.db2.gz YOLDGFOLHQULBD-UHFFFAOYSA-N 0 2 204.185 0.333 50 0 BCAALN NC(=O)c1nn(-c2ccccc2)c(O)cc1=O ZINC000013118299 181314369 /nfs/dbraw/zinc/31/43/69/181314369.db2.gz AIINGFYSVHNOOZ-UHFFFAOYSA-N 0 2 231.211 0.037 50 0 BCAALN NC(=S)N1N=C(c2ccccc2)CC1=O ZINC000004787512 181318336 /nfs/dbraw/zinc/31/83/36/181318336.db2.gz LQRTZZUNSKIADN-UHFFFAOYSA-N 0 2 219.269 0.867 50 0 BCAALN O=C(NCc1n[nH]c(=S)o1)c1ccco1 ZINC000032501611 182275446 /nfs/dbraw/zinc/27/54/46/182275446.db2.gz BEMVZFCPGQEVNB-UHFFFAOYSA-N 0 2 225.229 0.881 50 0 BCAALN CCOC(=O)c1n[nH]c(Br)n1 ZINC000040448596 170306054 /nfs/dbraw/zinc/30/60/54/170306054.db2.gz IKUFDPUSUXPOAC-UHFFFAOYSA-N 0 2 220.026 0.744 50 0 BCAALN O=C1NC(=S)N(c2ccccc2)C1=O ZINC000006575377 384157754 /nfs/dbraw/zinc/15/77/54/384157754.db2.gz URRIADZIXILTHY-UHFFFAOYSA-N 0 2 206.226 0.434 50 0 BCAALN O=c1cc(C(F)(F)F)nc2[nH]cnn21 ZINC000100421785 384456595 /nfs/dbraw/zinc/45/65/95/384456595.db2.gz QHTMBKSOMNTQJU-UHFFFAOYSA-N 0 2 204.111 0.436 50 0 BCAALN CS(=O)(=O)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000002458699 384824210 /nfs/dbraw/zinc/82/42/10/384824210.db2.gz AKXZMGKVCONBRD-UHFFFAOYSA-N 0 2 216.218 0.151 50 0 BCAALN O=C([O-])[C@@H]1C[N@H+](Cc2ccccc2)CC1=O ZINC000103622187 384782788 /nfs/dbraw/zinc/78/27/88/384782788.db2.gz WAQWKBNCMREKAE-SNVBAGLBSA-N 0 2 219.240 0.772 50 0 BCAALN O=C([O-])[C@@H]1C[N@@H+](Cc2ccccc2)CC1=O ZINC000103622187 384782792 /nfs/dbraw/zinc/78/27/92/384782792.db2.gz WAQWKBNCMREKAE-SNVBAGLBSA-N 0 2 219.240 0.772 50 0 BCAALN Cc1cc(=O)n2nc(C3CCC3)[nH]c2n1 ZINC000085389270 384942345 /nfs/dbraw/zinc/94/23/45/384942345.db2.gz CYCJMGCDNKLTJH-UHFFFAOYSA-N 0 2 204.233 0.994 50 0 BCAALN Nn1c(=O)c2ccc(F)cc2[nH]c1=S ZINC000071289370 387097746 /nfs/dbraw/zinc/09/77/46/387097746.db2.gz JSSSWCDRTZASBD-UHFFFAOYSA-N 0 2 211.221 0.538 50 0 BCAALN Cc1c(O)nc(-c2ccccn2)[nH]c1=O ZINC000082473757 387154317 /nfs/dbraw/zinc/15/43/17/387154317.db2.gz FONVMUAAGGNQEH-UHFFFAOYSA-N 0 2 203.201 0.846 50 0 BCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000054068010 388018572 /nfs/dbraw/zinc/01/85/72/388018572.db2.gz KNUKAHXOZIDGMO-UWVGGRQHSA-N 0 2 242.319 0.792 50 0 BCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000054068010 388018578 /nfs/dbraw/zinc/01/85/78/388018578.db2.gz KNUKAHXOZIDGMO-UWVGGRQHSA-N 0 2 242.319 0.792 50 0 BCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCCCC1 ZINC000054070608 388022472 /nfs/dbraw/zinc/02/24/72/388022472.db2.gz KBOMUKCSYHGPDV-JTQLQIEISA-N 0 2 242.319 0.794 50 0 BCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCCCC1 ZINC000054070608 388022473 /nfs/dbraw/zinc/02/24/73/388022473.db2.gz KBOMUKCSYHGPDV-JTQLQIEISA-N 0 2 242.319 0.794 50 0 BCAALN O=C([O-])c1ccc[nH+]c1N1CCC(O)CC1 ZINC000019845226 132327474 /nfs/dbraw/zinc/32/74/74/132327474.db2.gz YWQZHAHVGRJMTO-UHFFFAOYSA-N 0 2 222.244 0.741 50 0 BCAALN CCOC(=O)Cn1[nH]cc(C(=O)OCC)c1=N ZINC000100819859 410320549 /nfs/dbraw/zinc/32/05/49/410320549.db2.gz OCVQFFYTMYUSQM-UHFFFAOYSA-N 0 2 241.247 0.035 50 0 BCAALN CCOC(=O)CSc1nnc(C)c(=O)[nH]1 ZINC000008653870 170230574 /nfs/dbraw/zinc/23/05/74/170230574.db2.gz VQAOLALBQSQFDV-UHFFFAOYSA-N 0 2 229.261 0.129 50 0 BCAALN CCOC(=O)Cc1cc(=O)n2[nH]c(C)cc2n1 ZINC000008653877 170235238 /nfs/dbraw/zinc/23/52/38/170235238.db2.gz BOOKTZWXBGEEEQ-UHFFFAOYSA-N 0 2 235.243 0.437 50 0 BCAALN CCOC(=O)c1c(O)cc(=O)[nH]c1Cl ZINC000071255551 170288561 /nfs/dbraw/zinc/28/85/61/170288561.db2.gz XAMKYZWQQAAKRH-UHFFFAOYSA-N 0 2 217.608 0.911 50 0 BCAALN CCOC(=O)c1c(=O)cc(O)[nH]c1Cl ZINC000071255551 170288563 /nfs/dbraw/zinc/28/85/63/170288563.db2.gz XAMKYZWQQAAKRH-UHFFFAOYSA-N 0 2 217.608 0.911 50 0 BCAALN CC[C@@H]1C(=O)N(CC)CC[N@H+]1CC(=O)[O-] ZINC000662222536 412031018 /nfs/dbraw/zinc/03/10/18/412031018.db2.gz OAVZTAZTXNXRHL-MRVPVSSYSA-N 0 2 214.265 0.014 50 0 BCAALN CC[C@@H]1C(=O)N(CC)CC[N@@H+]1CC(=O)[O-] ZINC000662222536 412031020 /nfs/dbraw/zinc/03/10/20/412031020.db2.gz OAVZTAZTXNXRHL-MRVPVSSYSA-N 0 2 214.265 0.014 50 0 BCAALN CCn1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)n1 ZINC000034926101 172195968 /nfs/dbraw/zinc/19/59/68/172195968.db2.gz KKLBTWRDGHHNJP-RKDXNWHRSA-N 0 2 241.316 1.000 50 0 BCAALN COC(=O)Cc1cc(=O)n(-c2ccccn2)[nH]1 ZINC000100027438 173641257 /nfs/dbraw/zinc/64/12/57/173641257.db2.gz YMVAIFGDEJDZCV-UHFFFAOYSA-N 0 2 233.227 0.688 50 0 BCAALN COc1cccc(NCc2n[nH]c(=O)[nH]2)c1 ZINC000061717471 175278881 /nfs/dbraw/zinc/27/88/81/175278881.db2.gz AINHDTIKGHYERA-UHFFFAOYSA-N 0 2 220.232 0.719 50 0 BCAALN C[C@@H]1CCCC[C@H]1NC(=O)C[N@H+](C)CC(=O)[O-] ZINC000035304826 176086251 /nfs/dbraw/zinc/08/62/51/176086251.db2.gz WMZVGNVCYZWJQC-NXEZZACHSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)CC(=O)[O-] ZINC000035304826 176086253 /nfs/dbraw/zinc/08/62/53/176086253.db2.gz WMZVGNVCYZWJQC-NXEZZACHSA-N 0 2 242.319 0.698 50 0 BCAALN CCC1=NO[C@@H](C[N@H+](CCOC)CC(=O)[O-])C1 ZINC000534653387 323157655 /nfs/dbraw/zinc/15/76/55/323157655.db2.gz RIOGIEWRZLEDAQ-SNVBAGLBSA-N 0 2 244.291 0.574 50 0 BCAALN CCC1=NO[C@@H](C[N@@H+](CCOC)CC(=O)[O-])C1 ZINC000534653387 323157656 /nfs/dbraw/zinc/15/76/56/323157656.db2.gz RIOGIEWRZLEDAQ-SNVBAGLBSA-N 0 2 244.291 0.574 50 0 BCAALN O=c1[n-]c(CCn2cc[nH+]c2[C@@H]2CCOC2)n[nH]1 ZINC000072133182 491122326 /nfs/dbraw/zinc/12/23/26/491122326.db2.gz CTNRMRWAJZINAM-MRVPVSSYSA-N 0 2 249.274 0.041 50 0 BCAALN CC[C@@H](C(=O)[O-])[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000263180553 535438015 /nfs/dbraw/zinc/43/80/15/535438015.db2.gz UEBFCPOKXWGSLY-JTQLQIEISA-N 0 2 242.319 0.650 50 0 BCAALN CC[C@@H](C(=O)[O-])[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000263180553 535438018 /nfs/dbraw/zinc/43/80/18/535438018.db2.gz UEBFCPOKXWGSLY-JTQLQIEISA-N 0 2 242.319 0.650 50 0 BCAALN COc1nc(N(C)C[C@H](C)C(=O)[O-])cc(C)[nH+]1 ZINC000257640834 537132197 /nfs/dbraw/zinc/13/21/97/537132197.db2.gz CMBHRCYKKWPWBC-ZETCQYMHSA-N 0 2 239.275 0.951 50 0 BCAALN O=c1cc(CC2CCOCC2)nc2[nH]cnn21 ZINC000102427104 632671447 /nfs/dbraw/zinc/67/14/47/632671447.db2.gz YEBYRIOQILNLKD-UHFFFAOYSA-N 0 2 234.259 0.387 50 0 BCAALN Cc1nonc1C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000070618078 643052821 /nfs/dbraw/zinc/05/28/21/643052821.db2.gz HPMOXOXNSLPQBR-JTQLQIEISA-N 0 2 225.248 0.817 50 0 BCAALN Cc1nonc1C[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000070618078 643052828 /nfs/dbraw/zinc/05/28/28/643052828.db2.gz HPMOXOXNSLPQBR-JTQLQIEISA-N 0 2 225.248 0.817 50 0 BCAALN COC(=O)C1N=NN(c2ccc(F)cc2)C1=O ZINC000004343015 342746957 /nfs/dbraw/zinc/74/69/57/342746957.db2.gz VJWINMKVJXBFEV-UHFFFAOYSA-N 0 2 237.190 0.899 50 0 BCAALN O=C1NC(=O)N(OCc2ccc(F)cc2)C1=O ZINC000005674001 342768252 /nfs/dbraw/zinc/76/82/52/342768252.db2.gz WHVOKMDXSHIWTP-UHFFFAOYSA-N 0 2 238.174 0.336 50 0 BCAALN Nc1n[nH]c(S(=O)(=O)Cc2ccccc2)n1 ZINC000008015764 342795591 /nfs/dbraw/zinc/79/55/91/342795591.db2.gz MLZSFHYAJVDZQF-UHFFFAOYSA-N 0 2 238.272 0.361 50 0 BCAALN NC(=O)c1[nH]c(=O)c2ccccc2c1O ZINC000165278972 342895573 /nfs/dbraw/zinc/89/55/73/342895573.db2.gz IBXVQOAFBNLVDH-UHFFFAOYSA-N 0 2 204.185 0.333 50 0 BCAALN COC(=O)C1N=NN(c2ccccc2)C1=O ZINC000016361189 342909932 /nfs/dbraw/zinc/90/99/32/342909932.db2.gz KJKCKHUHVGRLDQ-UHFFFAOYSA-N 0 2 219.200 0.760 50 0 BCAALN C[C@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000252129399 398342228 /nfs/dbraw/zinc/34/22/28/398342228.db2.gz KNUKAHXOZIDGMO-NXEZZACHSA-N 0 2 242.319 0.792 50 0 BCAALN C[C@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000252129399 398342229 /nfs/dbraw/zinc/34/22/29/398342229.db2.gz KNUKAHXOZIDGMO-NXEZZACHSA-N 0 2 242.319 0.792 50 0 BCAALN Cc1cc(C)n(C[C@H]2[NH2+][C@H](C(=O)[O-])CS2)n1 ZINC000034926116 343280530 /nfs/dbraw/zinc/28/05/30/343280530.db2.gz ZOUDRAXEHREGFN-IUCAKERBSA-N 0 2 241.316 0.616 50 0 BCAALN O=c1[nH]nc(CNc2ccc(F)cc2)[nH]1 ZINC000036559151 343320600 /nfs/dbraw/zinc/32/06/00/343320600.db2.gz LRSMLSUFPDMYND-UHFFFAOYSA-N 0 2 208.196 0.849 50 0 BCAALN O=c1cc(-c2nn[nH]n2)oc2ccccc12 ZINC000003608872 346240390 /nfs/dbraw/zinc/24/03/90/346240390.db2.gz ZZLXVXGOFGHKHP-UHFFFAOYSA-N 0 2 214.184 0.973 50 0 BCAALN Cc1nc(NCC(=O)[O-])c2c([nH+]1)CCC2 ZINC000055408897 180067763 /nfs/dbraw/zinc/06/77/63/180067763.db2.gz PFGULSXYDKROBW-UHFFFAOYSA-N 0 2 207.233 0.770 50 0 BCAALN Cc1nn(C)cc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000005577081 180382878 /nfs/dbraw/zinc/38/28/78/180382878.db2.gz DBEAJUWJEQROSB-YUMQZZPRSA-N 0 2 227.289 0.517 50 0 BCAALN Cn1cnnc1NC(=O)c1ccc2[nH]nnc2c1 ZINC000170598378 180795744 /nfs/dbraw/zinc/79/57/44/180795744.db2.gz RTEMYFCBVWMZKF-UHFFFAOYSA-N 0 2 243.230 0.339 50 0 BCAALN CONC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000008768052 372891707 /nfs/dbraw/zinc/89/17/07/372891707.db2.gz MOUKINWTRSGWNU-UHFFFAOYSA-N 0 2 219.200 0.214 50 0 BCAALN CCCCn1nc(C(=O)NOC)ccc1=O ZINC000042003716 169038258 /nfs/dbraw/zinc/03/82/58/169038258.db2.gz GOMQCPCOHCZFFK-UHFFFAOYSA-N 0 2 225.248 0.335 50 0 BCAALN O=c1[nH]c(-c2ccccn2)nc2n[nH]nc21 ZINC000097021079 183306564 /nfs/dbraw/zinc/30/65/64/183306564.db2.gz LGYOUPMPTWDSRD-UHFFFAOYSA-N 0 2 214.188 0.516 50 0 BCAALN O=c1[nH]c(-c2ccncc2)nc2n[nH]nc21 ZINC000067866710 183307982 /nfs/dbraw/zinc/30/79/82/183307982.db2.gz NWVFCQRYIOXLFA-UHFFFAOYSA-N 0 2 214.188 0.516 50 0 BCAALN CCCc1nc2[nH]c(CC)nn2c(=O)c1N ZINC000019816233 169594945 /nfs/dbraw/zinc/59/49/45/169594945.db2.gz LXHLMOUNIRNUIX-UHFFFAOYSA-N 0 2 221.264 0.927 50 0 BCAALN Nc1ncnc2[nH]c(Br)nc21 ZINC000000967449 384535056 /nfs/dbraw/zinc/53/50/56/384535056.db2.gz FVXHPCVBOXMRJP-UHFFFAOYSA-N 0 2 214.026 0.698 50 0 in-vivo BCAALN O=Cc1c(O)nc(N2CCCCC2)[nH]c1=O ZINC000098087124 384590231 /nfs/dbraw/zinc/59/02/31/384590231.db2.gz IHUAUWFPKUZLNT-UHFFFAOYSA-N 0 2 223.232 0.278 50 0 BCAALN O=S(=O)(Cc1ccccc1)c1nn[nH]n1 ZINC000034078242 385028105 /nfs/dbraw/zinc/02/81/05/385028105.db2.gz JKULSROEFZWDLY-UHFFFAOYSA-N 0 2 224.245 0.174 50 0 BCAALN Cc1nc(=NC[C@H]2CC(C)=NO2)s[nH]1 ZINC000408523025 385215804 /nfs/dbraw/zinc/21/58/04/385215804.db2.gz OAIMUKUUFMEXOT-SSDOTTSWSA-N 0 2 212.278 0.845 50 0 BCAALN Cn1nccc1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000002785050 388350528 /nfs/dbraw/zinc/35/05/28/388350528.db2.gz XDLNAZDVAWQTNL-CAHLUQPWSA-N 0 2 213.262 0.208 50 0 BCAALN O=C([O-])c1cc(N2CCOCC2)cc[nH+]1 ZINC000003356975 132315362 /nfs/dbraw/zinc/31/53/62/132315362.db2.gz WNGUXTKNKZIMJC-UHFFFAOYSA-N 0 2 208.217 0.616 50 0 BCAALN CC[C@@H](C)[C@@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 ZINC000262502558 135303353 /nfs/dbraw/zinc/30/33/53/135303353.db2.gz HSXYBKICBUEFDJ-GMSGAONNSA-N 0 2 222.292 0.976 50 0 BCAALN O=C([O-])[C@@]1(C(=O)NCc2[nH]cc[nH+]2)CC=CCC1 ZINC000653306352 410892042 /nfs/dbraw/zinc/89/20/42/410892042.db2.gz KYKAGIYXOWKPKV-LBPRGKRZSA-N 0 2 249.270 0.837 50 0 BCAALN CCOC(=O)c1c(O)nc2ccccn2c1=O ZINC000008888319 170289170 /nfs/dbraw/zinc/28/91/70/170289170.db2.gz YZRPKTDJOUNZMV-UHFFFAOYSA-N 0 2 234.211 0.577 50 0 BCAALN CCOC(=O)c1c[nH]c(=O)c(F)c1O ZINC000035287430 170290029 /nfs/dbraw/zinc/29/00/29/170290029.db2.gz KRPFLIYEGCRSFO-UHFFFAOYSA-N 0 2 201.153 0.396 50 0 BCAALN COC1CCC(c2c(O)[nH]c(=O)[nH]c2=O)CC1 ZINC000003845061 174020253 /nfs/dbraw/zinc/02/02/53/174020253.db2.gz XKKVAPSBPOOHBZ-UHFFFAOYSA-N 0 2 240.259 0.174 50 0 BCAALN COc1ccccc1-c1cnnc(NN)n1 ZINC000005662193 175310088 /nfs/dbraw/zinc/31/00/88/175310088.db2.gz MOMVAWDLPRIMFO-UHFFFAOYSA-N 0 2 217.232 0.833 50 0 BCAALN C[C@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)CC(=O)[O-] ZINC000035304823 177081836 /nfs/dbraw/zinc/08/18/36/177081836.db2.gz WMZVGNVCYZWJQC-UWVGGRQHSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)CC(=O)[O-] ZINC000035304823 177081838 /nfs/dbraw/zinc/08/18/38/177081838.db2.gz WMZVGNVCYZWJQC-UWVGGRQHSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@H]1CCCC[C@H]1NC(=O)C[N@H+](C)CC(=O)[O-] ZINC000035304828 177088224 /nfs/dbraw/zinc/08/82/24/177088224.db2.gz WMZVGNVCYZWJQC-VHSXEESVSA-N 0 2 242.319 0.698 50 0 BCAALN C[C@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)CC(=O)[O-] ZINC000035304828 177088225 /nfs/dbraw/zinc/08/82/25/177088225.db2.gz WMZVGNVCYZWJQC-VHSXEESVSA-N 0 2 242.319 0.698 50 0 BCAALN CCC1=NO[C@H](C[N@H+](CCOC)CC(=O)[O-])C1 ZINC000534653386 323157574 /nfs/dbraw/zinc/15/75/74/323157574.db2.gz RIOGIEWRZLEDAQ-JTQLQIEISA-N 0 2 244.291 0.574 50 0 BCAALN CCC1=NO[C@H](C[N@@H+](CCOC)CC(=O)[O-])C1 ZINC000534653386 323157575 /nfs/dbraw/zinc/15/75/75/323157575.db2.gz RIOGIEWRZLEDAQ-JTQLQIEISA-N 0 2 244.291 0.574 50 0 BCAALN CC(C)c1nccc(CNCc2n[nH]c(=O)[nH]2)n1 ZINC000952983065 644448534 /nfs/dbraw/zinc/44/85/34/644448534.db2.gz RKJIPTZFKSQTQU-UHFFFAOYSA-N 0 2 248.290 0.714 50 0 BCAALN O=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O ZINC000004013385 342740698 /nfs/dbraw/zinc/74/06/98/342740698.db2.gz URRVXTBMFKWZPH-UHFFFAOYSA-N 0 2 238.630 0.918 50 0 BCAALN C[C@H]1C[NH2+]N(c2ccc(S(=O)(=O)[O-])cc2)C1 ZINC000002809992 342727267 /nfs/dbraw/zinc/72/72/67/342727267.db2.gz RPCJQBMRKCDONH-QMMMGPOBSA-N 0 2 242.300 0.894 50 0 BCAALN C[NH+](C)Cc1nnnn1-c1cccc(C(=O)[O-])c1 ZINC000004951403 342755070 /nfs/dbraw/zinc/75/50/70/342755070.db2.gz VQOWHMJEMIYRHO-UHFFFAOYSA-N 0 2 247.258 0.422 50 0 BCAALN CC(=O)Nc1c(O)[nH]c(=S)[nH]c1=O ZINC000005458069 342764180 /nfs/dbraw/zinc/76/41/80/342764180.db2.gz DUMSXOYIBUHSOA-UHFFFAOYSA-N 0 2 201.207 0.135 50 0 BCAALN Cc1ccc(CN2C(=O)NC(=O)C2=O)cc1 ZINC000005541088 342765526 /nfs/dbraw/zinc/76/55/26/342765526.db2.gz INLCRTZJAXVETM-UHFFFAOYSA-N 0 2 218.212 0.573 50 0 BCAALN CC(=O)Nc1nc2nc[nH]c2c(Cl)n1 ZINC000006761421 342782498 /nfs/dbraw/zinc/78/24/98/342782498.db2.gz RZZCIBFHZYEENN-UHFFFAOYSA-N 0 2 211.612 0.965 50 0 BCAALN CN(C)c1cc(C(=O)[O-])[nH+]c(N(C)C)n1 ZINC000019735117 342955285 /nfs/dbraw/zinc/95/52/85/342955285.db2.gz DWPRJVXKQCFURP-UHFFFAOYSA-N 0 2 210.237 0.307 50 0 BCAALN CN(Cc1c[nH]nc1C(=O)[O-])Cc1[nH]cc[nH+]1 ZINC000071760084 343318877 /nfs/dbraw/zinc/31/88/77/343318877.db2.gz YRARFEAJSKHVDU-UHFFFAOYSA-N 0 2 235.247 0.463 50 0 BCAALN NS(=O)(=O)c1c(F)ccc(F)c1F ZINC000040571849 343407172 /nfs/dbraw/zinc/40/71/72/343407172.db2.gz YRAITQGEDDYCMA-UHFFFAOYSA-N 0 2 211.164 0.751 50 0 BCAALN O=C([O-])c1cccn(CCCn2cc[nH+]c2)c1=O ZINC000043593516 343478362 /nfs/dbraw/zinc/47/83/62/343478362.db2.gz AXVTZBHHKFKCDW-UHFFFAOYSA-N 0 2 247.254 0.833 50 0 BCAALN Cc1cc2oc(=O)c(C)c(O)c2c(=O)n1C ZINC000006556629 346651548 /nfs/dbraw/zinc/65/15/48/346651548.db2.gz KAJOGZYXEBCNGE-UHFFFAOYSA-N 0 2 221.212 0.814 50 0 BCAALN Cc1nn(C)c(C)c1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000034926098 180349441 /nfs/dbraw/zinc/34/94/41/180349441.db2.gz PIMSTSHCQXFPGE-APPZFPTMSA-N 0 2 241.316 0.825 50 0 BCAALN CC(C)(CO)Nc1[nH+]cccc1C(=O)[O-] ZINC000042783975 188120472 /nfs/dbraw/zinc/12/04/72/188120472.db2.gz LVRAHEKTVFAZTE-UHFFFAOYSA-N 0 2 210.233 0.963 50 0 BCAALN Nc1nc(O)c(-c2ccccc2)c(=O)[nH]1 ZINC000002550808 181209246 /nfs/dbraw/zinc/20/92/46/181209246.db2.gz HPPMTXLIFATOQB-UHFFFAOYSA-N 0 2 203.201 0.555 50 0 BCAALN COC(=O)c1cc(C=O)c(O)c(C=O)c1 ZINC000000268609 383846953 /nfs/dbraw/zinc/84/69/53/383846953.db2.gz JNBXUZUEBXPEMC-UHFFFAOYSA-N 0 2 208.169 0.804 50 0 BCAALN Cc1ccc(C(=O)C[C@H]2NC(=S)NC2=O)cc1 ZINC000000272985 383851685 /nfs/dbraw/zinc/85/16/85/383851685.db2.gz WFDMONCMQTVPDI-SECBINFHSA-N 0 2 248.307 0.941 50 0 BCAALN O=C([O-])C[NH2+]c1ccc(-n2cnnc2)cc1 ZINC000066329334 383858019 /nfs/dbraw/zinc/85/80/19/383858019.db2.gz OPGXGNXZSUMCIF-UHFFFAOYSA-N 0 2 218.216 0.764 50 0 BCAALN O=C1O[C@@H](c2c(O)nc[nH]c2=O)c2ccccc21 ZINC000011691402 384016927 /nfs/dbraw/zinc/01/69/27/384016927.db2.gz FJHIJMAFSQKWAN-SECBINFHSA-N 0 2 244.206 0.735 50 0 BCAALN Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 ZINC000100049856 384612923 /nfs/dbraw/zinc/61/29/23/384612923.db2.gz GSZQAIJMONCDFZ-UHFFFAOYSA-N 0 2 229.199 0.555 50 0 in-vitro BCAALN C[C@@H](C(=O)N1CCn2c[nH+]cc2C1)[NH+]1CCCC1 ZINC000072169338 384794268 /nfs/dbraw/zinc/79/42/68/384794268.db2.gz PQFMDWBCLPDYTQ-NSHDSACASA-N 0 2 248.330 0.710 50 0 BCAALN CC(C)C[C@H](NC(=O)Cn1cc[nH+]c1)C(=O)[O-] ZINC000310547517 384866004 /nfs/dbraw/zinc/86/60/04/384866004.db2.gz SUEDGOCATJKNIK-VIFPVBQESA-N 0 2 239.275 0.499 50 0 BCAALN CS(=O)(=O)Nc1ncn(-c2ccccc2)n1 ZINC000130578255 385262620 /nfs/dbraw/zinc/26/26/20/385262620.db2.gz MXMJLGRLUPHICF-UHFFFAOYSA-N 0 2 238.272 0.639 50 0 BCAALN CC(=O)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O ZINC000100316165 385564764 /nfs/dbraw/zinc/56/47/64/385564764.db2.gz QRFZVXIQSQOFMD-VIFPVBQESA-N 0 2 246.222 0.475 50 0 BCAALN CC(=O)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O ZINC000100316163 385565292 /nfs/dbraw/zinc/56/52/92/385565292.db2.gz QRFZVXIQSQOFMD-SECBINFHSA-N 0 2 246.222 0.475 50 0 BCAALN CC(=O)N[C@@H]1C(C)=NN(c2ccccc2)C1=O ZINC000004151134 388392313 /nfs/dbraw/zinc/39/23/13/388392313.db2.gz BPYOBXVAFUNEJV-LLVKDONJSA-N 0 2 231.255 0.914 50 0 BCAALN CCOP(=O)(OCC)[C@H]1NC=NC1=O ZINC000002277732 388583034 /nfs/dbraw/zinc/58/30/34/388583034.db2.gz HJIFEAZLVODTDF-SSDOTTSWSA-N 0 2 220.165 0.737 50 0 BCAALN CCOP(=O)(OCC)c1nc[nH]c1O ZINC000002277732 388583037 /nfs/dbraw/zinc/58/30/37/388583037.db2.gz HJIFEAZLVODTDF-SSDOTTSWSA-N 0 2 220.165 0.737 50 0 BCAALN CCOC[C@H]1C[N@@H+]([C@@H](CC)C(=O)[O-])CCO1 ZINC000530173680 388620181 /nfs/dbraw/zinc/62/01/81/388620181.db2.gz XZHOZXVLGBVTNH-ZJUUUORDSA-N 0 2 231.292 0.587 50 0 BCAALN CCOC[C@H]1C[N@H+]([C@@H](CC)C(=O)[O-])CCO1 ZINC000530173680 388620184 /nfs/dbraw/zinc/62/01/84/388620184.db2.gz XZHOZXVLGBVTNH-ZJUUUORDSA-N 0 2 231.292 0.587 50 0 BCAALN CCOC[C@H]1C[N@@H+]([C@H](CC)C(=O)[O-])CCO1 ZINC000530173676 388620839 /nfs/dbraw/zinc/62/08/39/388620839.db2.gz XZHOZXVLGBVTNH-NXEZZACHSA-N 0 2 231.292 0.587 50 0 BCAALN CCOC[C@H]1C[N@H+]([C@H](CC)C(=O)[O-])CCO1 ZINC000530173676 388620840 /nfs/dbraw/zinc/62/08/40/388620840.db2.gz XZHOZXVLGBVTNH-NXEZZACHSA-N 0 2 231.292 0.587 50 0 BCAALN CC(C)[C@@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302254 167372222 /nfs/dbraw/zinc/37/22/22/167372222.db2.gz GNZRGLZYVRJVLS-NXEZZACHSA-N 0 2 242.319 0.696 50 0 BCAALN CC(C)[C@@H](C)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302254 167372225 /nfs/dbraw/zinc/37/22/25/167372225.db2.gz GNZRGLZYVRJVLS-NXEZZACHSA-N 0 2 242.319 0.696 50 0 BCAALN CCn1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cn1 ZINC000034926091 172196398 /nfs/dbraw/zinc/19/63/98/172196398.db2.gz DSGAIHRKMRKKBE-JGVFFNPUSA-N 0 2 227.289 0.691 50 0 BCAALN CCn1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cn1 ZINC000034926094 172199424 /nfs/dbraw/zinc/19/94/24/172199424.db2.gz DSGAIHRKMRKKBE-SFYZADRCSA-N 0 2 227.289 0.691 50 0 BCAALN COc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cn1 ZINC000156560504 175097092 /nfs/dbraw/zinc/09/70/92/175097092.db2.gz FVMAUQZRMTUZPJ-UHFFFAOYSA-N 0 2 249.226 0.059 50 0 BCAALN COc1cccc([C@@H]([NH3+])[P@@](=O)([O-])O)c1 ZINC000003249306 175288954 /nfs/dbraw/zinc/28/89/54/175288954.db2.gz STVBCMDESZQHMN-QMMMGPOBSA-N 0 2 217.161 0.830 50 0 BCAALN COc1cccc([C@@H]([NH3+])[P@](=O)([O-])O)c1 ZINC000003249306 175288956 /nfs/dbraw/zinc/28/89/56/175288956.db2.gz STVBCMDESZQHMN-QMMMGPOBSA-N 0 2 217.161 0.830 50 0 BCAALN C[C@H](c1ccccc1)N(C)C(=O)c1nc(=O)[nH][nH]1 ZINC000095953987 177037431 /nfs/dbraw/zinc/03/74/31/177037431.db2.gz SGUZERINJDTYQV-MRVPVSSYSA-N 0 2 246.270 0.931 50 0 BCAALN Cc1c[nH]c(CN(C)C(=O)CCCC(=O)[O-])[nH+]1 ZINC000534663957 323159230 /nfs/dbraw/zinc/15/92/30/323159230.db2.gz WTGPFKFOLKKVSQ-UHFFFAOYSA-N 0 2 239.275 0.931 50 0 BCAALN COc1nc(N(C)C[C@@H](C)C(=O)[O-])cc(C)[nH+]1 ZINC000257640833 537132176 /nfs/dbraw/zinc/13/21/76/537132176.db2.gz CMBHRCYKKWPWBC-SSDOTTSWSA-N 0 2 239.275 0.951 50 0 BCAALN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1 ZINC000101449715 178200629 /nfs/dbraw/zinc/20/06/29/178200629.db2.gz KQNIPRUSVXEELM-ZETCQYMHSA-N 0 2 216.262 0.257 50 0 BCAALN Cc1cc2nc(CS(C)(=O)=O)cc(=O)n2[nH]1 ZINC000006008897 178301953 /nfs/dbraw/zinc/30/19/53/178301953.db2.gz FSBXGEIPICBTLV-UHFFFAOYSA-N 0 2 241.272 0.288 50 0 BCAALN O=C1NC(=O)N(Cc2cccs2)C1=O ZINC000004218812 342744614 /nfs/dbraw/zinc/74/46/14/342744614.db2.gz XCEJXYMMXQBUBL-UHFFFAOYSA-N 0 2 210.214 0.327 50 0 BCAALN Cc1cc(C)n(C[C@@H]2[NH2+][C@H](C(=O)[O-])CS2)n1 ZINC000034926115 343280485 /nfs/dbraw/zinc/28/04/85/343280485.db2.gz ZOUDRAXEHREGFN-DTWKUNHWSA-N 0 2 241.316 0.616 50 0 BCAALN O=C([O-])[C@H]1CS[C@@H](Cn2cc(Cl)cn2)[NH2+]1 ZINC000034926122 343280521 /nfs/dbraw/zinc/28/05/21/343280521.db2.gz ORHDBWFNALEEOT-RQJHMYQMSA-N 0 2 247.707 0.652 50 0 BCAALN O=c1ccc(=O)n(Cc2ccccc2)[nH]1 ZINC000000049616 344091122 /nfs/dbraw/zinc/09/11/22/344091122.db2.gz JXOUKUODPDOMDY-UHFFFAOYSA-N 0 2 202.213 0.997 50 0 BCAALN O=c1[nH]c(Cl)c(Br)c(=O)[nH]1 ZINC000001027225 350988422 /nfs/dbraw/zinc/98/84/22/350988422.db2.gz BHFJCCPUFJLYBF-UHFFFAOYSA-N 0 2 225.429 0.479 50 0 BCAALN CN(C(=O)C[N@H+](C)CC(=O)[O-])c1ccccc1 ZINC000035304614 356850871 /nfs/dbraw/zinc/85/08/71/356850871.db2.gz VRIRBHGBMMZUBC-UHFFFAOYSA-N 0 2 236.271 0.666 50 0 BCAALN CN(C(=O)C[N@@H+](C)CC(=O)[O-])c1ccccc1 ZINC000035304614 356850874 /nfs/dbraw/zinc/85/08/74/356850874.db2.gz VRIRBHGBMMZUBC-UHFFFAOYSA-N 0 2 236.271 0.666 50 0 BCAALN C[C@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2)CC(=O)N1 ZINC000387298905 368144243 /nfs/dbraw/zinc/14/42/43/368144243.db2.gz ORFYYJAHUQLOPD-VIFPVBQESA-N 0 2 248.282 0.705 50 0 BCAALN C[C@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2)CC(=O)N1 ZINC000387298905 368144250 /nfs/dbraw/zinc/14/42/50/368144250.db2.gz ORFYYJAHUQLOPD-VIFPVBQESA-N 0 2 248.282 0.705 50 0 BCAALN CCCCn1c(=O)[nH]c(O)c(C(C)=O)c1=O ZINC000009190222 169032022 /nfs/dbraw/zinc/03/20/22/169032022.db2.gz CZEWQXISHHODIJ-UHFFFAOYSA-N 0 2 226.232 0.245 50 0 BCAALN COC(=O)c1cccnc1NS(C)(=O)=O ZINC000095802940 384398001 /nfs/dbraw/zinc/39/80/01/384398001.db2.gz WWUGUBVGURKAGW-UHFFFAOYSA-N 0 2 230.245 0.240 50 0 BCAALN COC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000026420910 384871791 /nfs/dbraw/zinc/87/17/91/384871791.db2.gz DDEWYAMSCNPNRR-UHFFFAOYSA-N 0 2 234.211 0.495 50 0 BCAALN CS(=O)(=O)N[C@H](C1CC1)C(F)(F)F ZINC000308193617 385714946 /nfs/dbraw/zinc/71/49/46/385714946.db2.gz QJPSJBCNPBIFBZ-RXMQYKEDSA-N 0 2 217.212 0.877 50 0 BCAALN Cc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)c(C)n1 ZINC000359828401 387171117 /nfs/dbraw/zinc/17/11/17/387171117.db2.gz FJUAXBZFJPPAEV-UHFFFAOYSA-N 0 2 247.258 0.452 50 0 BCAALN Cc1nc([C@@H](C)NC(=O)c2cncc(O)c2)n[nH]1 ZINC000286473148 387326650 /nfs/dbraw/zinc/32/66/50/387326650.db2.gz UHEZMPXNESGHQR-ZCFIWIBFSA-N 0 2 247.258 0.705 50 0 BCAALN COCn1[nH]c(Br)nc1=N ZINC000503600484 387867800 /nfs/dbraw/zinc/86/78/00/387867800.db2.gz XCNWUIHOFUOSGV-UHFFFAOYSA-N 0 2 207.031 0.057 50 0 BCAALN O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1 ZINC000000314385 388577149 /nfs/dbraw/zinc/57/71/49/388577149.db2.gz YSILWYBOVGFHOQ-UHFFFAOYSA-N 0 2 220.253 0.301 50 0 BCAALN Cc1n[nH]cc1NC(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000049476147 411235293 /nfs/dbraw/zinc/23/52/93/411235293.db2.gz XDLYIMCRSLTQCK-CAHLUQPWSA-N 0 2 210.193 0.322 50 0 BCAALN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCC(C)CC1 ZINC000054068058 168172789 /nfs/dbraw/zinc/17/27/89/168172789.db2.gz BCUSXGLTPKKJKK-JTQLQIEISA-N 0 2 242.319 0.650 50 0 BCAALN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCC(C)CC1 ZINC000054068058 168172791 /nfs/dbraw/zinc/17/27/91/168172791.db2.gz BCUSXGLTPKKJKK-JTQLQIEISA-N 0 2 242.319 0.650 50 0 BCAALN CCc1nn2c(nc(CC(=O)OC)cc2=O)[nH]1 ZINC000009302694 172015585 /nfs/dbraw/zinc/01/55/85/172015585.db2.gz IOSPNAVESBYYCZ-UHFFFAOYSA-N 0 2 236.231 0.108 50 0 BCAALN CCn1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cn1 ZINC000034926093 172196083 /nfs/dbraw/zinc/19/60/83/172196083.db2.gz DSGAIHRKMRKKBE-HTQZYQBOSA-N 0 2 227.289 0.691 50 0 BCAALN CCn1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cn1 ZINC000034926092 172198686 /nfs/dbraw/zinc/19/86/86/172198686.db2.gz DSGAIHRKMRKKBE-YUMQZZPRSA-N 0 2 227.289 0.691 50 0 BCAALN C[NH+]1CCN(C(=S)SCC(=O)[O-])CC1 ZINC000000294238 173073611 /nfs/dbraw/zinc/07/36/11/173073611.db2.gz DKQJANRYSFHQKR-UHFFFAOYSA-N 0 2 234.346 0.337 50 0 BCAALN COc1cc2nc(C)n(O)c(=O)c2cc1OC ZINC000061714950 175028279 /nfs/dbraw/zinc/02/82/79/175028279.db2.gz WVGGWRQXRFVXFA-UHFFFAOYSA-N 0 2 236.227 0.959 50 0 BCAALN COc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1 ZINC000008770242 175097821 /nfs/dbraw/zinc/09/78/21/175097821.db2.gz LKCYCJUPVHLNTE-UHFFFAOYSA-N 0 2 248.238 0.868 50 0 BCAALN C[C@@H]1C[NH2+]N(c2ccc(S(=O)(=O)[O-])cc2)C1 ZINC000002809993 176330902 /nfs/dbraw/zinc/33/09/02/176330902.db2.gz RPCJQBMRKCDONH-MRVPVSSYSA-N 0 2 242.300 0.894 50 0 BCAALN C[C@H](c1ccccc1)N1C(=O)NC(=O)C1=O ZINC000095908791 177038257 /nfs/dbraw/zinc/03/82/57/177038257.db2.gz JPMSKOJBIRMXIP-SSDOTTSWSA-N 0 2 218.212 0.826 50 0 BCAALN C[C@@H]1CN(Cn2[nH]c(=O)ccc2=O)C[C@H](C)O1 ZINC000008853598 177271512 /nfs/dbraw/zinc/27/15/12/177271512.db2.gz ZENFBONHKZIOCR-DTORHVGOSA-N 0 2 239.275 0.016 50 0 BCAALN O=C([O-])CC[N@@H+]1CCN(c2ccccc2)C(=O)C1 ZINC000083254479 491160722 /nfs/dbraw/zinc/16/07/22/491160722.db2.gz OUUUOZNLPJOYHF-UHFFFAOYSA-N 0 2 248.282 0.810 50 0 BCAALN O=C([O-])CC[N@H+]1CCN(c2ccccc2)C(=O)C1 ZINC000083254479 491160723 /nfs/dbraw/zinc/16/07/23/491160723.db2.gz OUUUOZNLPJOYHF-UHFFFAOYSA-N 0 2 248.282 0.810 50 0 BCAALN