smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H]1CN[C@@H](CO)[C@@H](O)[C@H]1O ZINC000001492252 350081206 /nfs/dbraw/zinc/08/12/06/350081206.db2.gz GBRAQQUMMCVTAV-VGRMVHKJSA-N 0 1 204.226 -2.823 10 0 BAAEMN NC(=O)C1=CC2[C@@H]3C=C[C@@]2(O)C(=O)O[C@@H]3O1 ZINC000001583583 181215083 /nfs/dbraw/zinc/21/50/83/181215083.db2.gz OXSZHYWOGQJUST-PDXIVQBHSA-N 0 1 223.184 -1.198 10 0 BAAEMN NCC(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000001730670 181354672 /nfs/dbraw/zinc/35/46/72/181354672.db2.gz VJXDBZDWOCSPNM-SECBINFHSA-N 0 1 237.259 -1.137 10 0 BAAEMN CCCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000002387141 342777189 /nfs/dbraw/zinc/77/71/89/342777189.db2.gz UQRORFVVSGFNRO-XKNYDFJKSA-N 0 1 219.281 -1.454 10 0 BAAEMN [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000002522642 342782608 /nfs/dbraw/zinc/78/26/08/342782608.db2.gz YZMPDHTZJJCGEI-BQBZGAKWSA-N 0 1 242.235 -2.159 10 0 endogenous,in-man BAAEMN CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O ZINC000003794730 372069281 /nfs/dbraw/zinc/06/92/81/372069281.db2.gz GBRAQQUMMCVTAV-OSMVPFSASA-N 0 1 204.226 -2.823 10 0 in-vitro BAAEMN [NH3+]CCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000004096184 571685083 /nfs/dbraw/zinc/68/50/83/571685083.db2.gz UQDJGEHQDNVPGU-BYPYZUCNSA-N 0 1 228.141 -1.509 10 0 endogenous,in-man BAAEMN [NH3+]CCO[P@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-] ZINC000004096185 571685090 /nfs/dbraw/zinc/68/50/90/571685090.db2.gz UQDJGEHQDNVPGU-SCSAIBSYSA-N 0 1 228.141 -1.509 10 0 endogenous,in-man BAAEMN CN(C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000004102318 560196767 /nfs/dbraw/zinc/19/67/67/560196767.db2.gz UNIOAPGQAGSMOR-PVFLNQBWSA-N 0 1 207.226 -2.652 10 0 in-vitro BAAEMN OCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000004165583 183077181 /nfs/dbraw/zinc/07/71/81/183077181.db2.gz IBAQFPQHRJAVAV-WCTZXXKLSA-N 0 1 207.226 -3.262 10 0 in-man BAAEMN OCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000004165606 183077717 /nfs/dbraw/zinc/07/77/17/183077717.db2.gz IBAQFPQHRJAVAV-OOJXKGFFSA-N 0 1 207.226 -3.262 10 0 in-man BAAEMN C[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000004533520 571686996 /nfs/dbraw/zinc/68/69/96/571686996.db2.gz FRJIAZKQGSCKPQ-CAHLUQPWSA-N 0 1 226.236 -1.131 10 0 endogenous,in-man BAAEMN C[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000004533521 571686904 /nfs/dbraw/zinc/68/69/04/571686904.db2.gz FRJIAZKQGSCKPQ-IYSWYEEDSA-N 0 1 226.236 -1.131 10 0 endogenous,in-man BAAEMN C[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000004533523 571687171 /nfs/dbraw/zinc/68/71/71/571687171.db2.gz FRJIAZKQGSCKPQ-VDTYLAMSSA-N 0 1 226.236 -1.131 10 0 endogenous,in-man BAAEMN CC(=O)c1ncc([C@@H](O)[C@@H](O)[C@H](O)CO)[nH]1 ZINC000005114224 342758486 /nfs/dbraw/zinc/75/84/86/342758486.db2.gz CQSIXFHVGKMLGQ-PRJMDXOYSA-N 0 1 230.220 -1.640 10 0 in-man BAAEMN C[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005115825 571687749 /nfs/dbraw/zinc/68/77/49/571687749.db2.gz XZWXFWBHYRFLEF-CAHLUQPWSA-N 0 1 226.236 -1.131 10 0 endogenous,in-man BAAEMN C[C@H](O)[C@H](O)[C@@H]1CNc2c(nc(N)[nH]c2=O)N1 ZINC000005115872 177014360 /nfs/dbraw/zinc/01/43/60/177014360.db2.gz UUJCZDAMSPXYEU-FKZODXBYSA-N 0 1 241.251 -1.700 10 0 BAAEMN C[C@H](O)[C@@H](O)[C@@H]1CNc2c(nc(N)[nH]c2=O)N1 ZINC000005115878 177007323 /nfs/dbraw/zinc/00/73/23/177007323.db2.gz UUJCZDAMSPXYEU-RVJQKOHUSA-N 0 1 241.251 -1.700 10 0 BAAEMN C[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005115921 571688087 /nfs/dbraw/zinc/68/80/87/571688087.db2.gz XZWXFWBHYRFLEF-VDTYLAMSSA-N 0 1 226.236 -1.131 10 0 endogenous,in-man BAAEMN [NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005133227 181354367 /nfs/dbraw/zinc/35/43/67/181354367.db2.gz RXAOVSDTBKWPLP-RITPCOANSA-N 0 1 212.209 -1.614 10 0 BAAEMN [NH3+]CC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)[O-] ZINC000005133227 181354364 /nfs/dbraw/zinc/35/43/64/181354364.db2.gz RXAOVSDTBKWPLP-RITPCOANSA-N 0 1 212.209 -1.614 10 0 BAAEMN [NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005133228 181353121 /nfs/dbraw/zinc/35/31/21/181353121.db2.gz RXAOVSDTBKWPLP-WDSKDSINSA-N 0 1 212.209 -1.614 10 0 BAAEMN [NH3+]CC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)[O-] ZINC000005133228 181353118 /nfs/dbraw/zinc/35/31/18/181353118.db2.gz RXAOVSDTBKWPLP-WDSKDSINSA-N 0 1 212.209 -1.614 10 0 BAAEMN C[NH+]1CCN(NC(=O)/C=C\C(=O)[O-])CC1 ZINC000006073153 173089707 /nfs/dbraw/zinc/08/97/07/173089707.db2.gz JEXOQMKLSSJHCO-IHWYPQMZSA-N 0 1 213.237 -1.094 10 0 BAAEMN CC(=O)N[C@@H]1CN[C@H](CO)[C@H](O)[C@@H]1O ZINC000006614433 187248476 /nfs/dbraw/zinc/24/84/76/187248476.db2.gz GBRAQQUMMCVTAV-XUTVFYLZSA-N 0 1 204.226 -2.823 10 0 BAAEMN C[C@H](O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000008568878 571692432 /nfs/dbraw/zinc/69/24/32/571692432.db2.gz HKCYZTKHPLJZDR-IUYQGCFVSA-N 0 1 239.235 -1.492 10 0 endogenous,in-man BAAEMN CN(C(=O)CN)[C@@H]1CCS(=O)(=O)C1 ZINC000011956782 172308095 /nfs/dbraw/zinc/30/80/95/172308095.db2.gz SZZCZDXBCOHSOE-ZCFIWIBFSA-N 0 1 206.267 -1.409 10 0 BAAEMN CN(C(=O)CN)[C@H]1CCS(=O)(=O)C1 ZINC000011956785 172307852 /nfs/dbraw/zinc/30/78/52/172307852.db2.gz SZZCZDXBCOHSOE-LURJTMIESA-N 0 1 206.267 -1.409 10 0 BAAEMN C[C@H](N)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000011957523 342845149 /nfs/dbraw/zinc/84/51/49/342845149.db2.gz WZROLUKPSZECPL-NTSWFWBYSA-N 0 1 206.267 -1.363 10 0 BAAEMN C[C@H](N)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000011957528 342845154 /nfs/dbraw/zinc/84/51/54/342845154.db2.gz WZROLUKPSZECPL-WDSKDSINSA-N 0 1 206.267 -1.363 10 0 BAAEMN C[C@H](N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000011957532 345088599 /nfs/dbraw/zinc/08/85/99/345088599.db2.gz WMFXQTPDGQKCIF-NKWVEPMBSA-N 0 1 220.294 -1.021 10 0 BAAEMN C[C@H](N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000011957538 345088424 /nfs/dbraw/zinc/08/84/24/345088424.db2.gz WMFXQTPDGQKCIF-BQBZGAKWSA-N 0 1 220.294 -1.021 10 0 BAAEMN C[C@@H](O)C(=O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000012495470 571694228 /nfs/dbraw/zinc/69/42/28/571694228.db2.gz HKCYZTKHPLJZDR-DMTCNVIQSA-N 0 1 239.235 -1.492 10 0 endogenous,in-man BAAEMN C[C@H](O)C(=O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000012495474 571694700 /nfs/dbraw/zinc/69/47/00/571694700.db2.gz HKCYZTKHPLJZDR-IMJSIDKUSA-N 0 1 239.235 -1.492 10 0 endogenous,in-man BAAEMN C[C@@H](O)C(=O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000012495479 571694882 /nfs/dbraw/zinc/69/48/82/571694882.db2.gz HKCYZTKHPLJZDR-QWWZWVQMSA-N 0 1 239.235 -1.492 10 0 endogenous,in-man BAAEMN NC(=O)c1c(N)n[nH]c1OCCCO ZINC000012505955 181287462 /nfs/dbraw/zinc/28/74/62/181287462.db2.gz LVBLCVVXFVUANF-UHFFFAOYSA-N 0 1 200.198 -1.148 10 0 BAAEMN C[C@H](O)[C@H](O)[C@H]1CNc2c(nc(N)[nH]c2=O)N1 ZINC000013509296 177013838 /nfs/dbraw/zinc/01/38/38/177013838.db2.gz UUJCZDAMSPXYEU-RPDRRWSUSA-N 0 1 241.251 -1.700 10 0 BAAEMN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000013518986 571702953 /nfs/dbraw/zinc/70/29/53/571702953.db2.gz HXWUJJADFMXNKA-BQBZGAKWSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000013541500 181234614 /nfs/dbraw/zinc/23/46/14/181234614.db2.gz BXNPPNGZGCSIBK-LURJTMIESA-N 0 1 211.225 -2.119 10 0 BAAEMN NC(=O)CNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000013541500 181234612 /nfs/dbraw/zinc/23/46/12/181234612.db2.gz BXNPPNGZGCSIBK-LURJTMIESA-N 0 1 211.225 -2.119 10 0 BAAEMN NC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000013542103 181234514 /nfs/dbraw/zinc/23/45/14/181234514.db2.gz GHWBPRSHPWIAOH-SECBINFHSA-N 0 1 237.259 -1.137 10 0 BAAEMN OCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO ZINC000013840506 183094430 /nfs/dbraw/zinc/09/44/30/183094430.db2.gz SDSTWOAKIQDIPW-BZNPZCIMSA-N 0 1 221.253 -2.872 10 0 BAAEMN OCC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO ZINC000013840508 183098271 /nfs/dbraw/zinc/09/82/71/183098271.db2.gz SDSTWOAKIQDIPW-RBXMUDONSA-N 0 1 221.253 -2.872 10 0 BAAEMN COCCNC(=O)CN(C)CCC(N)=O ZINC000016386667 174320298 /nfs/dbraw/zinc/32/02/98/174320298.db2.gz DPDCMELNCNGQKD-UHFFFAOYSA-N 0 1 217.269 -1.444 10 0 BAAEMN C[C@@H](N)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000019432093 175799455 /nfs/dbraw/zinc/79/94/55/175799455.db2.gz WZROLUKPSZECPL-PHDIDXHHSA-N 0 1 206.267 -1.363 10 0 BAAEMN COCCNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000019433348 174325574 /nfs/dbraw/zinc/32/55/74/174325574.db2.gz VHZZLODWWJZRQM-ZETCQYMHSA-N 0 1 238.309 -1.489 10 0 BAAEMN COCCNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019433350 174327831 /nfs/dbraw/zinc/32/78/31/174327831.db2.gz VHZZLODWWJZRQM-SSDOTTSWSA-N 0 1 238.309 -1.489 10 0 BAAEMN CCNC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000019472399 170089797 /nfs/dbraw/zinc/08/97/97/170089797.db2.gz CZRRMWSGCHGPRK-LURJTMIESA-N 0 1 208.283 -1.116 10 0 BAAEMN CCNC(=O)[C@H](N)CCS(C)(=O)=O ZINC000019472400 170097539 /nfs/dbraw/zinc/09/75/39/170097539.db2.gz CZRRMWSGCHGPRK-ZCFIWIBFSA-N 0 1 208.283 -1.116 10 0 BAAEMN O=C(Cn1cccnc1=O)N1CCNCC1 ZINC000019508040 182069892 /nfs/dbraw/zinc/06/98/92/182069892.db2.gz KFQIDJJIIVLDJI-UHFFFAOYSA-N 0 1 222.248 -1.325 10 0 BAAEMN COCCNC(=O)C(=O)N1CCNCC1 ZINC000019977680 174319478 /nfs/dbraw/zinc/31/94/78/174319478.db2.gz RZVDQNQDRRKFKZ-UHFFFAOYSA-N 0 1 215.253 -1.819 10 0 BAAEMN COCCCNC(=O)C(=O)N1CCNCC1 ZINC000019977682 174236581 /nfs/dbraw/zinc/23/65/81/174236581.db2.gz INRXENBSNMSBNI-UHFFFAOYSA-N 0 1 229.280 -1.429 10 0 BAAEMN O=C(NC[C@H]1CCCO1)C(=O)N1CCNCC1 ZINC000019977689 182237845 /nfs/dbraw/zinc/23/78/45/182237845.db2.gz MZNPZHOKKLTFLE-SECBINFHSA-N 0 1 241.291 -1.287 10 0 BAAEMN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NCCS1 ZINC000020146258 183113258 /nfs/dbraw/zinc/11/32/58/183113258.db2.gz AWVZVRNVQCAWAJ-DBRKOABJSA-N 0 1 209.267 -2.276 10 0 BAAEMN O=C(c1c[nH]c(=O)cn1)N1CCNCC1 ZINC000020258058 182646045 /nfs/dbraw/zinc/64/60/45/182646045.db2.gz KAIUQTDAOIYUKD-UHFFFAOYSA-N 0 1 208.221 -1.185 10 0 BAAEMN NC(=O)[C@@H]1CCCN1C(=O)N1CCNCC1 ZINC000020294610 181268766 /nfs/dbraw/zinc/26/87/66/181268766.db2.gz UXFYATMSWKNIOY-QMMMGPOBSA-N 0 1 226.280 -1.039 10 0 BAAEMN NC(=O)[C@H]1CCCN1C(=O)N1CCNCC1 ZINC000020294614 181280504 /nfs/dbraw/zinc/28/05/04/181280504.db2.gz UXFYATMSWKNIOY-MRVPVSSYSA-N 0 1 226.280 -1.039 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)NCC(N)=O ZINC000020361883 173288360 /nfs/dbraw/zinc/28/83/60/173288360.db2.gz XXDGTXIFBYLSLP-SCSAIBSYSA-N 0 1 202.214 -2.095 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)NCC(N)=O ZINC000020361884 173288874 /nfs/dbraw/zinc/28/88/74/173288874.db2.gz XXDGTXIFBYLSLP-BYPYZUCNSA-N 0 1 202.214 -2.095 10 0 BAAEMN CC(=O)N[C@@H]1CN[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000022046682 343889166 /nfs/dbraw/zinc/88/91/66/343889166.db2.gz GBRAQQUMMCVTAV-ULAWRXDQSA-N 0 1 204.226 -2.823 10 0 BAAEMN [NH3+][C@H](C[C@H]([NH3+])C[P@](=O)([O-])O)C(=O)[O-] ZINC000026182882 188010013 /nfs/dbraw/zinc/01/00/13/188010013.db2.gz NYOOXBAYYJJAGM-IUYQGCFVSA-N 0 1 212.142 -1.707 10 0 BAAEMN [NH3+][C@@H](C[C@H]([NH3+])C(=O)[O-])C[P@](=O)([O-])O ZINC000026182892 188357119 /nfs/dbraw/zinc/35/71/19/188357119.db2.gz NYOOXBAYYJJAGM-IMJSIDKUSA-N 0 1 212.142 -1.707 10 0 BAAEMN NC(=S)CN1CCN(CCO)CC1 ZINC000031945352 181316722 /nfs/dbraw/zinc/31/67/22/181316722.db2.gz BRGJLQFXIAIZTF-UHFFFAOYSA-N 0 1 203.311 -1.118 10 0 BAAEMN CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000031990082 173091795 /nfs/dbraw/zinc/09/17/95/173091795.db2.gz CVIYEGQWXJYIMQ-DTWKUNHWSA-N 0 1 233.337 -1.642 10 0 BAAEMN CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000031990086 173094680 /nfs/dbraw/zinc/09/46/80/173094680.db2.gz CVIYEGQWXJYIMQ-IUCAKERBSA-N 0 1 233.337 -1.642 10 0 BAAEMN CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000031990089 173092465 /nfs/dbraw/zinc/09/24/65/173092465.db2.gz CVIYEGQWXJYIMQ-RKDXNWHRSA-N 0 1 233.337 -1.642 10 0 BAAEMN CN1CCN([C@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000031990092 173094388 /nfs/dbraw/zinc/09/43/88/173094388.db2.gz CVIYEGQWXJYIMQ-BDAKNGLRSA-N 0 1 233.337 -1.642 10 0 BAAEMN CCN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2N)CC1 ZINC000031990118 169997920 /nfs/dbraw/zinc/99/79/20/169997920.db2.gz ZWJYOYMYTQARJF-VHSXEESVSA-N 0 1 247.364 -1.252 10 0 BAAEMN CCN1CCN([C@@H]2CS(=O)(=O)C[C@H]2N)CC1 ZINC000031990125 169998207 /nfs/dbraw/zinc/99/82/07/169998207.db2.gz ZWJYOYMYTQARJF-NXEZZACHSA-N 0 1 247.364 -1.252 10 0 BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034027887 181243915 /nfs/dbraw/zinc/24/39/15/181243915.db2.gz GADKFYNESXNRLC-WDSKDSINSA-N 0 1 229.236 -1.735 10 0 endogenous,in-man BAAEMN [NH3+][C@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000034113327 571749498 /nfs/dbraw/zinc/74/94/98/571749498.db2.gz YZMPDHTZJJCGEI-RQJHMYQMSA-N 0 1 242.235 -2.159 10 0 endogenous,in-man BAAEMN [NH3+][C@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000034113328 571750028 /nfs/dbraw/zinc/75/00/28/571750028.db2.gz YZMPDHTZJJCGEI-RNFRBKRXSA-N 0 1 242.235 -2.159 10 0 endogenous,in-man BAAEMN [NH3+][C@@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000034113329 571749921 /nfs/dbraw/zinc/74/99/21/571749921.db2.gz YZMPDHTZJJCGEI-NKWVEPMBSA-N 0 1 242.235 -2.159 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034277892 181242121 /nfs/dbraw/zinc/24/21/21/181242121.db2.gz GADKFYNESXNRLC-PHDIDXHHSA-N 0 1 229.236 -1.735 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034277893 181241756 /nfs/dbraw/zinc/24/17/56/181241756.db2.gz GADKFYNESXNRLC-RITPCOANSA-N 0 1 229.236 -1.735 10 0 endogenous,in-man BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034277894 181244162 /nfs/dbraw/zinc/24/41/62/181244162.db2.gz GADKFYNESXNRLC-NTSWFWBYSA-N 0 1 229.236 -1.735 10 0 endogenous,in-man BAAEMN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2=NCCCN21 ZINC000034546365 183133158 /nfs/dbraw/zinc/13/31/58/183133158.db2.gz OBPFIAGUNDLMEP-OOJXKGFFSA-N 0 1 216.237 -2.452 10 0 BAAEMN OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NCCS1 ZINC000034563253 183113707 /nfs/dbraw/zinc/11/37/07/183113707.db2.gz AWVZVRNVQCAWAJ-MVIOUDGNSA-N 0 1 209.267 -2.276 10 0 BAAEMN OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NCCS1 ZINC000034563255 183112977 /nfs/dbraw/zinc/11/29/77/183112977.db2.gz AWVZVRNVQCAWAJ-JWXFUTCRSA-N 0 1 209.267 -2.276 10 0 BAAEMN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1NCCS1 ZINC000034715513 183112366 /nfs/dbraw/zinc/11/23/66/183112366.db2.gz AWVZVRNVQCAWAJ-GBNDHIKLSA-N 0 1 209.267 -2.276 10 0 BAAEMN C[C@]1(NC(=O)CN)CCS(=O)(=O)C1 ZINC000035018149 385717605 /nfs/dbraw/zinc/71/76/05/385717605.db2.gz LHZURBRIAWSUDR-ZETCQYMHSA-N 0 1 206.267 -1.362 10 0 BAAEMN C[C@@]1(NC(=O)CN)CCS(=O)(=O)C1 ZINC000035018150 351381924 /nfs/dbraw/zinc/38/19/24/351381924.db2.gz LHZURBRIAWSUDR-SSDOTTSWSA-N 0 1 206.267 -1.362 10 0 BAAEMN CNC(=O)CNCc1cc(=O)n(C)c(=O)n1C ZINC000035053451 173276790 /nfs/dbraw/zinc/27/67/90/173276790.db2.gz ACAYEBUMIYMSBP-UHFFFAOYSA-N 0 1 240.263 -2.080 10 0 BAAEMN CCNC(=O)CN[C@@H](C)C(=O)NC(=O)NCC ZINC000035133859 170064941 /nfs/dbraw/zinc/06/49/41/170064941.db2.gz IWLKIUHEBXLFRL-ZETCQYMHSA-N 0 1 244.295 -1.054 10 0 BAAEMN CCNC(=O)CN[C@H](C)C(=O)NC(=O)NCC ZINC000035133860 170065747 /nfs/dbraw/zinc/06/57/47/170065747.db2.gz IWLKIUHEBXLFRL-SSDOTTSWSA-N 0 1 244.295 -1.054 10 0 BAAEMN CCNC(=O)CN[C@@H](C)C(=O)N1CCOCC1 ZINC000035133871 170064405 /nfs/dbraw/zinc/06/44/05/170064405.db2.gz JTIBTLNWSPEGKS-VIFPVBQESA-N 0 1 243.307 -1.041 10 0 BAAEMN CCNC(=O)CN[C@H](C)C(=O)N1CCOCC1 ZINC000035133872 170065929 /nfs/dbraw/zinc/06/59/29/170065929.db2.gz JTIBTLNWSPEGKS-SECBINFHSA-N 0 1 243.307 -1.041 10 0 BAAEMN CCNC(=O)CNCC(=O)N1CCN(C)CC1 ZINC000035142025 170065032 /nfs/dbraw/zinc/06/50/32/170065032.db2.gz PCXHHTDIGYQIBZ-UHFFFAOYSA-N 0 1 242.323 -1.514 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)NCC(=O)NC1CC1 ZINC000035142714 173288861 /nfs/dbraw/zinc/28/88/61/173288861.db2.gz LFPJASRJVXJGAT-LURJTMIESA-N 0 1 242.279 -1.301 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)NCC(=O)NC1CC1 ZINC000035142717 173288261 /nfs/dbraw/zinc/28/82/61/173288261.db2.gz LFPJASRJVXJGAT-ZCFIWIBFSA-N 0 1 242.279 -1.301 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)NCC(=O)NC(C)C ZINC000035148304 173288986 /nfs/dbraw/zinc/28/89/86/173288986.db2.gz FNDBHQDYFOQUHY-ZETCQYMHSA-N 0 1 244.295 -1.055 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)NCC(=O)NC(C)C ZINC000035148305 173287969 /nfs/dbraw/zinc/28/79/69/173287969.db2.gz FNDBHQDYFOQUHY-SSDOTTSWSA-N 0 1 244.295 -1.055 10 0 BAAEMN CCCNC(=O)CN[C@@H](C)C(=O)NC(=O)NC ZINC000035148385 169227582 /nfs/dbraw/zinc/22/75/82/169227582.db2.gz DTZDQOGCBPPRAN-ZETCQYMHSA-N 0 1 244.295 -1.054 10 0 BAAEMN CCCNC(=O)CN[C@H](C)C(=O)NC(=O)NC ZINC000035148386 169229536 /nfs/dbraw/zinc/22/95/36/169229536.db2.gz DTZDQOGCBPPRAN-SSDOTTSWSA-N 0 1 244.295 -1.054 10 0 BAAEMN C[C@H](N[C@@H](C)C(=O)N1CCOCC1)C(N)=O ZINC000035149255 176886451 /nfs/dbraw/zinc/88/64/51/176886451.db2.gz QPZIRTVBTYIWFQ-YUMQZZPRSA-N 0 1 229.280 -1.303 10 0 BAAEMN C[C@@H](N[C@@H](C)C(N)=O)C(=O)N1CCOCC1 ZINC000035149257 188284798 /nfs/dbraw/zinc/28/47/98/188284798.db2.gz QPZIRTVBTYIWFQ-JGVFFNPUSA-N 0 1 229.280 -1.303 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@@H](C)C(N)=O ZINC000035149389 173288743 /nfs/dbraw/zinc/28/87/43/173288743.db2.gz ICBGHEHCEZQNHP-WHFBIAKZSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@H](C)C(N)=O ZINC000035149390 173288771 /nfs/dbraw/zinc/28/87/71/173288771.db2.gz ICBGHEHCEZQNHP-UHNVWZDZSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@@H](C)C(N)=O ZINC000035149391 173287938 /nfs/dbraw/zinc/28/79/38/173287938.db2.gz ICBGHEHCEZQNHP-CRCLSJGQSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@H](C)C(N)=O ZINC000035149392 173288315 /nfs/dbraw/zinc/28/83/15/173288315.db2.gz ICBGHEHCEZQNHP-RFZPGFLSSA-N 0 1 216.241 -1.706 10 0 BAAEMN C[C@@H](N[C@@H](C)C(N)=O)C(=O)NC(N)=O ZINC000035149395 188101041 /nfs/dbraw/zinc/10/10/41/188101041.db2.gz NFMRPNYRYYGPCN-IUYQGCFVSA-N 0 1 202.214 -1.967 10 0 BAAEMN C[C@@H](N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035179989 355873981 /nfs/dbraw/zinc/87/39/81/355873981.db2.gz WMFXQTPDGQKCIF-RNFRBKRXSA-N 0 1 220.294 -1.021 10 0 BAAEMN C[C@@H](N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000035179990 355874359 /nfs/dbraw/zinc/87/43/59/355874359.db2.gz WMFXQTPDGQKCIF-RQJHMYQMSA-N 0 1 220.294 -1.021 10 0 BAAEMN C[C@H](NCC(=O)N1CCOCC1)C(N)=O ZINC000035247497 176832815 /nfs/dbraw/zinc/83/28/15/176832815.db2.gz RGLZKTUIYRYJPL-ZETCQYMHSA-N 0 1 215.253 -1.691 10 0 BAAEMN N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307736 571752395 /nfs/dbraw/zinc/75/23/95/571752395.db2.gz SBMNPABNWKXNBJ-BQBZGAKWSA-N 0 1 233.268 -1.996 10 0 endogenous,in-man BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000035307739 181245510 /nfs/dbraw/zinc/24/55/10/181245510.db2.gz RJUHZPRQRQLCFL-IMJSIDKUSA-N 0 1 246.223 -3.366 10 0 endogenous,in-man BAAEMN C[C@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307749 177013416 /nfs/dbraw/zinc/01/34/16/177013416.db2.gz YKRQRPFODDJQTC-FXQIFTODSA-N 0 1 247.295 -1.607 10 0 endogenous,in-man BAAEMN C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307752 571752484 /nfs/dbraw/zinc/75/24/84/571752484.db2.gz YKRQRPFODDJQTC-CSMHCCOUSA-N 0 1 247.295 -1.607 10 0 endogenous,in-man BAAEMN C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000035307758 571752554 /nfs/dbraw/zinc/75/25/54/571752554.db2.gz VBKIFHUVGLOJKT-FKZODXBYSA-N 0 1 233.224 -2.861 10 0 endogenous,in-vitro BAAEMN C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000035307761 571752418 /nfs/dbraw/zinc/75/24/18/571752418.db2.gz VBKIFHUVGLOJKT-IWGUZYHVSA-N 0 1 233.224 -2.861 10 0 endogenous,in-vitro BAAEMN CCCNC(=O)CN(C)C(=O)C[NH2+]CC(=O)[O-] ZINC000035385486 169217879 /nfs/dbraw/zinc/21/78/79/169217879.db2.gz KUSMNMCWXIAWBW-UHFFFAOYSA-N 0 1 245.279 -1.355 10 0 BAAEMN O=C(Nc1cn[nH]c1)C(=O)N1CCNCC1 ZINC000035764335 182391611 /nfs/dbraw/zinc/39/16/11/182391611.db2.gz JDBLUOLIVWKUAS-UHFFFAOYSA-N 0 1 223.236 -1.220 10 0 BAAEMN O=C(Cc1cc(=O)[nH]c(=O)[nH]1)Nc1cn[nH]c1 ZINC000035764414 182033363 /nfs/dbraw/zinc/03/33/63/182033363.db2.gz NNKHWWGUJUZKFZ-UHFFFAOYSA-N 0 1 235.203 -1.033 10 0 BAAEMN C[C@H]1COCCN1C(=O)C(=O)N1CCNCC1 ZINC000035778319 177289411 /nfs/dbraw/zinc/28/94/11/177289411.db2.gz BDDHEFABDJDVIY-VIFPVBQESA-N 0 1 241.291 -1.335 10 0 BAAEMN O=C(N1CCNCC1)N1CCS(=O)(=O)CC1 ZINC000036161173 182082527 /nfs/dbraw/zinc/08/25/27/182082527.db2.gz QSMQBOCCCAUXBI-UHFFFAOYSA-N 0 1 247.320 -1.258 10 0 BAAEMN [NH3+]CC[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000036286462 181396215 /nfs/dbraw/zinc/39/62/15/181396215.db2.gz KFNLEKBVQAKERQ-UHFFFAOYSA-N 0 1 234.237 -2.700 10 0 BAAEMN NCC(=O)NC1CCS(=O)(=O)CC1 ZINC000036331808 181350819 /nfs/dbraw/zinc/35/08/19/181350819.db2.gz XRTPLRPMGYWDAI-UHFFFAOYSA-N 0 1 206.267 -1.362 10 0 BAAEMN NC(=O)CCNC(=O)C(=O)N1CCNCC1 ZINC000036748863 181223883 /nfs/dbraw/zinc/22/38/83/181223883.db2.gz RQGVIWBENJTKBP-UHFFFAOYSA-N 0 1 228.252 -2.590 10 0 BAAEMN CCNC(=O)CNC(=O)C(=O)N1CCNCC1 ZINC000036779856 170062304 /nfs/dbraw/zinc/06/23/04/170062304.db2.gz ISMKOAYFLWHDOF-UHFFFAOYSA-N 0 1 242.279 -2.330 10 0 BAAEMN O=C([O-])[C@H]1CCC[N@H+]1[C@@H]1CC(=O)NC1=O ZINC000036855036 347948189 /nfs/dbraw/zinc/94/81/89/347948189.db2.gz ZOVKQJBRWHBWGE-PHDIDXHHSA-N 0 1 212.205 -1.050 10 0 BAAEMN O=C([O-])[C@H]1CCC[N@@H+]1[C@@H]1CC(=O)NC1=O ZINC000036855036 347948188 /nfs/dbraw/zinc/94/81/88/347948188.db2.gz ZOVKQJBRWHBWGE-PHDIDXHHSA-N 0 1 212.205 -1.050 10 0 BAAEMN O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1CC(=O)NC1=O ZINC000036855038 347948032 /nfs/dbraw/zinc/94/80/32/347948032.db2.gz ZOVKQJBRWHBWGE-NTSWFWBYSA-N 0 1 212.205 -1.050 10 0 BAAEMN O=C([O-])[C@@H]1CCC[N@@H+]1[C@@H]1CC(=O)NC1=O ZINC000036855038 347948027 /nfs/dbraw/zinc/94/80/27/347948027.db2.gz ZOVKQJBRWHBWGE-NTSWFWBYSA-N 0 1 212.205 -1.050 10 0 BAAEMN NC(=O)CNC(=O)C(=O)N1CCNCC1 ZINC000036904439 181233256 /nfs/dbraw/zinc/23/32/56/181233256.db2.gz UQPXQFWNMJRMJR-UHFFFAOYSA-N 0 1 214.225 -2.980 10 0 BAAEMN CNC(=O)CN[C@@H](C)C(=O)N1CCOCC1 ZINC000037207076 173277698 /nfs/dbraw/zinc/27/76/98/173277698.db2.gz GABJOZLCMPTOLQ-QMMMGPOBSA-N 0 1 229.280 -1.431 10 0 BAAEMN CNC(=O)CN[C@H](C)C(=O)N1CCOCC1 ZINC000037207077 173278313 /nfs/dbraw/zinc/27/83/13/173278313.db2.gz GABJOZLCMPTOLQ-MRVPVSSYSA-N 0 1 229.280 -1.431 10 0 BAAEMN CNC(=O)CNCC(=O)N1CCOCC1 ZINC000037207656 173277034 /nfs/dbraw/zinc/27/70/34/173277034.db2.gz SNFHOWHXXCNZGZ-UHFFFAOYSA-N 0 1 215.253 -1.819 10 0 BAAEMN CNC(=O)CN[C@@H](C)C(=O)NC(=O)NC ZINC000037207670 173277285 /nfs/dbraw/zinc/27/72/85/173277285.db2.gz ZEGSEMBZBQWZPU-YFKPBYRVSA-N 0 1 216.241 -1.834 10 0 BAAEMN CNC(=O)CN[C@H](C)C(=O)NC(=O)NC ZINC000037207671 173278043 /nfs/dbraw/zinc/27/80/43/173278043.db2.gz ZEGSEMBZBQWZPU-RXMQYKEDSA-N 0 1 216.241 -1.834 10 0 BAAEMN CNC(=O)CN[C@@H](C)C(=O)NC(N)=O ZINC000037207674 173277316 /nfs/dbraw/zinc/27/73/16/173277316.db2.gz UTPLPDPTUKOSGE-BYPYZUCNSA-N 0 1 202.214 -2.095 10 0 BAAEMN CNC(=O)CN[C@H](C)C(=O)NC(N)=O ZINC000037207675 173277860 /nfs/dbraw/zinc/27/78/60/173277860.db2.gz UTPLPDPTUKOSGE-SCSAIBSYSA-N 0 1 202.214 -2.095 10 0 BAAEMN CNC(=O)CNCC(=O)N1CCN(C)CC1 ZINC000037207915 173276722 /nfs/dbraw/zinc/27/67/22/173276722.db2.gz WWAPXGOTQRGQIE-UHFFFAOYSA-N 0 1 228.296 -1.904 10 0 BAAEMN CN(C)C(=O)CNCC(=O)N1CCOCC1 ZINC000037207925 172369772 /nfs/dbraw/zinc/36/97/72/172369772.db2.gz WBPXMKPMDBWXMK-UHFFFAOYSA-N 0 1 229.280 -1.477 10 0 BAAEMN CN(C)C(=O)CNCC(=O)NC(N)=O ZINC000037207947 172370245 /nfs/dbraw/zinc/37/02/45/172370245.db2.gz RHCRAALYYPFSEN-UHFFFAOYSA-N 0 1 202.214 -2.141 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)NCC(=O)N(C)C ZINC000037207959 173288686 /nfs/dbraw/zinc/28/86/86/173288686.db2.gz VJRXSKRWVDANLR-LURJTMIESA-N 0 1 230.268 -1.492 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)NCC(=O)N(C)C ZINC000037207960 173288076 /nfs/dbraw/zinc/28/80/76/173288076.db2.gz VJRXSKRWVDANLR-ZCFIWIBFSA-N 0 1 230.268 -1.492 10 0 BAAEMN CNC(=O)CNC(=O)C(=O)N1CCNCC1 ZINC000037225127 173275214 /nfs/dbraw/zinc/27/52/14/173275214.db2.gz FRAHFMWPIDCPGP-UHFFFAOYSA-N 0 1 228.252 -2.720 10 0 BAAEMN CNC(=O)CN(C)C(=O)C(=O)N1CCNCC1 ZINC000037269374 173264062 /nfs/dbraw/zinc/26/40/62/173264062.db2.gz LBULQPPVBKBYMM-UHFFFAOYSA-N 0 1 242.279 -2.377 10 0 BAAEMN CNC(=O)CN(C)C[C@H](O)Cn1cc(N)cn1 ZINC000037269558 173267606 /nfs/dbraw/zinc/26/76/06/173267606.db2.gz 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QJKLEIQLYKNRRJ-LURJTMIESA-N 0 1 206.267 -1.504 10 0 BAAEMN NCC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083681 181353019 /nfs/dbraw/zinc/35/30/19/181353019.db2.gz QJKLEIQLYKNRRJ-ZCFIWIBFSA-N 0 1 206.267 -1.504 10 0 BAAEMN CCCN(CC(=O)NC)C(=O)CNC(=O)CN ZINC000038100994 169093866 /nfs/dbraw/zinc/09/38/66/169093866.db2.gz OPJCFSHUGTXKGQ-UHFFFAOYSA-N 0 1 244.295 -1.954 10 0 BAAEMN CN1C[C@@H](O)c2cc(N=NC(N)=[NH2+])c([O-])cc21 ZINC000038212370 343373008 /nfs/dbraw/zinc/37/30/08/343373008.db2.gz KPOUTWIDLUWMPD-SECBINFHSA-O 0 1 236.255 -1.335 10 0 BAAEMN C[NH2+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000038922537 173331766 /nfs/dbraw/zinc/33/17/66/173331766.db2.gz FFHVWZAZBDMXHD-ZETCQYMHSA-N 0 1 226.236 -1.259 10 0 BAAEMN C[NH2+]CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000038922539 173332777 /nfs/dbraw/zinc/33/27/77/173332777.db2.gz FFHVWZAZBDMXHD-SSDOTTSWSA-N 0 1 226.236 -1.259 10 0 BAAEMN [NH3+]CCNc1cncc(C(=O)Nc2nn[n-]n2)n1 ZINC000039073068 181398604 /nfs/dbraw/zinc/39/86/04/181398604.db2.gz OHXGZIWNFPBZER-UHFFFAOYSA-N 0 1 249.238 -1.387 10 0 BAAEMN OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C2=NCCCN21 ZINC000039097764 183132320 /nfs/dbraw/zinc/13/23/20/183132320.db2.gz OBPFIAGUNDLMEP-NGJRWZKOSA-N 0 1 216.237 -2.452 10 0 BAAEMN CCCNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000039097973 169255283 /nfs/dbraw/zinc/25/52/83/169255283.db2.gz LIWBMOANWHCHAN-OOJXKGFFSA-N 0 1 218.253 -2.158 10 0 BAAEMN N[C@H]1c2cnnn2[C@H](CO)[C@@H](O)[C@@H]1O ZINC000039185739 358219544 /nfs/dbraw/zinc/21/95/44/358219544.db2.gz SZDUYHOBUYTODU-XZBKPIIZSA-N 0 1 200.198 -2.453 10 0 BAAEMN OCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000039937314 373063001 /nfs/dbraw/zinc/06/30/01/373063001.db2.gz IBAQFPQHRJAVAV-XUTVFYLZSA-N 0 1 207.226 -3.262 10 0 BAAEMN C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040439639 571761892 /nfs/dbraw/zinc/76/18/92/571761892.db2.gz SJUXYGVRSGTPMC-IMJSIDKUSA-N 0 1 203.198 -2.222 10 0 endogenous,in-man BAAEMN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040439647 571761879 /nfs/dbraw/zinc/76/18/79/571761879.db2.gz MQLZLIYPFDIDMZ-CHKWXVPMSA-N 0 1 245.279 -1.195 10 0 endogenous,in-vitro BAAEMN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040439649 571762151 /nfs/dbraw/zinc/76/21/51/571762151.db2.gz MQLZLIYPFDIDMZ-HAFWLYHUSA-N 0 1 245.279 -1.195 10 0 endogenous,in-vitro BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000040439653 181244842 /nfs/dbraw/zinc/24/48/42/181244842.db2.gz SONUFGRSSMFHFN-IMJSIDKUSA-N 0 1 219.197 -3.249 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469394 181242167 /nfs/dbraw/zinc/24/21/67/181242167.db2.gz UYXBJYGFNGHGQT-RFZPGFLSSA-N 0 1 247.276 -1.825 10 0 BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469395 181241103 /nfs/dbraw/zinc/24/11/03/181241103.db2.gz UYXBJYGFNGHGQT-UHNVWZDZSA-N 0 1 247.276 -1.825 10 0 BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469396 181244312 /nfs/dbraw/zinc/24/43/12/181244312.db2.gz UYXBJYGFNGHGQT-CRCLSJGQSA-N 0 1 247.276 -1.825 10 0 BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469397 181244238 /nfs/dbraw/zinc/24/42/38/181244238.db2.gz UYXBJYGFNGHGQT-WHFBIAKZSA-N 0 1 247.276 -1.825 10 0 BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470615 571762495 /nfs/dbraw/zinc/76/24/95/571762495.db2.gz LMVFAFXAMGAFOO-KVQBGUIXSA-N 0 1 245.235 -2.765 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470616 571762689 /nfs/dbraw/zinc/76/26/89/571762689.db2.gz LMVFAFXAMGAFOO-HSUXUTPPSA-N 0 1 245.235 -2.765 10 0 endogenous,in-man BAAEMN C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040470990 574414738 /nfs/dbraw/zinc/41/47/38/574414738.db2.gz VBKIFHUVGLOJKT-RPDRRWSUSA-N 0 1 233.224 -2.861 10 0 endogenous,in-man BAAEMN C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040470991 574414734 /nfs/dbraw/zinc/41/47/34/574414734.db2.gz VBKIFHUVGLOJKT-KODRXGBYSA-N 0 1 233.224 -2.861 10 0 endogenous,in-man BAAEMN C[C@H](O)[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040470992 574414711 /nfs/dbraw/zinc/41/47/11/574414711.db2.gz VBKIFHUVGLOJKT-MRKVFDINSA-N 0 1 233.224 -2.861 10 0 endogenous,in-man BAAEMN CC(C)C[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471221 571762462 /nfs/dbraw/zinc/76/24/62/571762462.db2.gz HXWUJJADFMXNKA-RQJHMYQMSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471222 571762703 /nfs/dbraw/zinc/76/27/03/571762703.db2.gz HXWUJJADFMXNKA-RNFRBKRXSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471223 571762634 /nfs/dbraw/zinc/76/26/34/571762634.db2.gz HXWUJJADFMXNKA-NKWVEPMBSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN CC(C)[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471439 571763217 /nfs/dbraw/zinc/76/32/17/571763217.db2.gz KWBQPGIYEZKDEG-VDTYLAMSSA-N 0 1 231.252 -1.586 10 0 endogenous,in-man BAAEMN CC(C)[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471440 571763130 /nfs/dbraw/zinc/76/31/30/571763130.db2.gz KWBQPGIYEZKDEG-IYSWYEEDSA-N 0 1 231.252 -1.586 10 0 endogenous,in-man BAAEMN CC(C)[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471441 571763298 /nfs/dbraw/zinc/76/32/98/571763298.db2.gz KWBQPGIYEZKDEG-CAHLUQPWSA-N 0 1 231.252 -1.586 10 0 endogenous,in-man BAAEMN C[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471828 571763221 /nfs/dbraw/zinc/76/32/21/571763221.db2.gz SJUXYGVRSGTPMC-IUYQGCFVSA-N 0 1 203.198 -2.222 10 0 endogenous,in-man BAAEMN C[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471829 571763244 /nfs/dbraw/zinc/76/32/44/571763244.db2.gz SJUXYGVRSGTPMC-QWWZWVQMSA-N 0 1 203.198 -2.222 10 0 endogenous,in-man BAAEMN C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040471831 571763200 /nfs/dbraw/zinc/76/32/00/571763200.db2.gz SJUXYGVRSGTPMC-DMTCNVIQSA-N 0 1 203.198 -2.222 10 0 endogenous,in-man BAAEMN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040472502 574414759 /nfs/dbraw/zinc/41/47/59/574414759.db2.gz MQLZLIYPFDIDMZ-JKMUOGBPSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040472503 574414749 /nfs/dbraw/zinc/41/47/49/574414749.db2.gz MQLZLIYPFDIDMZ-BBVRLYRLSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040472506 574414767 /nfs/dbraw/zinc/41/47/67/574414767.db2.gz MQLZLIYPFDIDMZ-SHYZEUOFSA-N 0 1 245.279 -1.195 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040472687 181244758 /nfs/dbraw/zinc/24/47/58/181244758.db2.gz RJUHZPRQRQLCFL-DMTCNVIQSA-N 0 1 246.223 -3.366 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000040472688 181244982 /nfs/dbraw/zinc/24/49/82/181244982.db2.gz RJUHZPRQRQLCFL-IUYQGCFVSA-N 0 1 246.223 -3.366 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000040472689 181241777 /nfs/dbraw/zinc/24/17/77/181241777.db2.gz RJUHZPRQRQLCFL-QWWZWVQMSA-N 0 1 246.223 -3.366 10 0 endogenous,in-man BAAEMN O=C([O-])[C@H](CO)NC(=O)[C@@H]1CSC[NH2+]1 ZINC000040473003 182526133 /nfs/dbraw/zinc/52/61/33/182526133.db2.gz JKVUHUKOMPDQPZ-WHFBIAKZSA-N 0 1 220.250 -1.789 10 0 BAAEMN O=C([O-])[C@@H](CO)NC(=O)[C@H]1CSC[NH2+]1 ZINC000040473005 182323882 /nfs/dbraw/zinc/32/38/82/182323882.db2.gz JKVUHUKOMPDQPZ-RFZPGFLSSA-N 0 1 220.250 -1.789 10 0 BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000040473156 181241094 /nfs/dbraw/zinc/24/10/94/181241094.db2.gz SONUFGRSSMFHFN-DMTCNVIQSA-N 0 1 219.197 -3.249 10 0 endogenous,in-man BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000040473158 181244567 /nfs/dbraw/zinc/24/45/67/181244567.db2.gz SONUFGRSSMFHFN-IUYQGCFVSA-N 0 1 219.197 -3.249 10 0 endogenous,in-man BAAEMN NC(=O)C[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000040473160 181241142 /nfs/dbraw/zinc/24/11/42/181241142.db2.gz SONUFGRSSMFHFN-QWWZWVQMSA-N 0 1 219.197 -3.249 10 0 endogenous,in-man BAAEMN [NH3+]CCC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040482588 181366709 /nfs/dbraw/zinc/36/67/09/181366709.db2.gz XMFNPRHUQCMSGV-UHFFFAOYSA-N 0 1 215.253 -1.436 10 0 BAAEMN C[NH2+]CC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040482599 173325940 /nfs/dbraw/zinc/32/59/40/173325940.db2.gz RLBJLJDGVJGPCY-UHFFFAOYSA-N 0 1 215.253 -1.565 10 0 BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040486969 574414788 /nfs/dbraw/zinc/41/47/88/574414788.db2.gz LMVFAFXAMGAFOO-SRQIZXRXSA-N 0 1 245.235 -2.765 10 0 endogenous,in-vitro BAAEMN NC(=O)C[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040486970 574414804 /nfs/dbraw/zinc/41/48/04/574414804.db2.gz LMVFAFXAMGAFOO-ZLUOBGJFSA-N 0 1 245.235 -2.765 10 0 endogenous,in-vitro BAAEMN NC(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000040508339 181251639 /nfs/dbraw/zinc/25/16/39/181251639.db2.gz RGLUYVBFPPSRAS-MRVPVSSYSA-N 0 1 226.280 -1.039 10 0 BAAEMN NC(=O)N1CCC[C@H]1C(=O)N1CCNCC1 ZINC000040508340 181251602 /nfs/dbraw/zinc/25/16/02/181251602.db2.gz RGLUYVBFPPSRAS-QMMMGPOBSA-N 0 1 226.280 -1.039 10 0 BAAEMN C[NH+]1CCN(C(=O)N[C@@H](CO)C(=O)[O-])CC1 ZINC000040524785 173068651 /nfs/dbraw/zinc/06/86/51/173068651.db2.gz AXFOCNGLVUGFGQ-ZETCQYMHSA-N 0 1 231.252 -1.611 10 0 BAAEMN C[NH+]1CCN(C(=O)N[C@H](CO)C(=O)[O-])CC1 ZINC000040524786 173069523 /nfs/dbraw/zinc/06/95/23/173069523.db2.gz AXFOCNGLVUGFGQ-SSDOTTSWSA-N 0 1 231.252 -1.611 10 0 BAAEMN C[N@H+]1CCC[C@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000040673479 173045969 /nfs/dbraw/zinc/04/59/69/173045969.db2.gz SYBDOZPNLREMPJ-LURJTMIESA-N 0 1 225.252 -1.036 10 0 BAAEMN C[N@H+]1CCC[C@@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000040673480 173023283 /nfs/dbraw/zinc/02/32/83/173023283.db2.gz SYBDOZPNLREMPJ-ZCFIWIBFSA-N 0 1 225.252 -1.036 10 0 BAAEMN C[N@H+]1CCC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040673643 173046106 /nfs/dbraw/zinc/04/61/06/173046106.db2.gz PVCDVRSGRGPBLG-JGVFFNPUSA-N 0 1 228.296 -1.601 10 0 BAAEMN C[N@H+]1CCC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C1 ZINC000040673644 173020618 /nfs/dbraw/zinc/02/06/18/173020618.db2.gz PVCDVRSGRGPBLG-HTQZYQBOSA-N 0 1 228.296 -1.601 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)NC(C)(C)C(N)=O ZINC000040675091 173288848 /nfs/dbraw/zinc/28/88/48/173288848.db2.gz AFAAHNDFPMWGEB-YFKPBYRVSA-N 0 1 230.268 -1.316 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)NC(C)(C)C(N)=O ZINC000040675092 173288425 /nfs/dbraw/zinc/28/84/25/173288425.db2.gz AFAAHNDFPMWGEB-RXMQYKEDSA-N 0 1 230.268 -1.316 10 0 BAAEMN C[C@H](NC(C)(C)C(N)=O)C(=O)NC(N)=O ZINC000040675095 176823969 /nfs/dbraw/zinc/82/39/69/176823969.db2.gz ZDLILRVHGRBVPV-BYPYZUCNSA-N 0 1 216.241 -1.577 10 0 BAAEMN CC(C)(NCC(=O)NC(N)=O)C(N)=O ZINC000040675193 187450549 /nfs/dbraw/zinc/45/05/49/187450549.db2.gz MFHBADMLOPBZNA-UHFFFAOYSA-N 0 1 202.214 -1.965 10 0 BAAEMN NC(=O)c1nc(-n2cc(CO)nn2)n[nH]1 ZINC000040763077 181312680 /nfs/dbraw/zinc/31/26/80/181312680.db2.gz LHGSLPSURICRSJ-UHFFFAOYSA-N 0 1 209.169 -2.023 10 0 BAAEMN O=c1[nH]cnc2c(CNC(CO)CO)c[nH]c21 ZINC000040835314 358246796 /nfs/dbraw/zinc/24/67/96/358246796.db2.gz YGATXRRSBPFSBK-UHFFFAOYSA-N 0 1 238.247 -1.306 10 0 in-vitro BAAEMN CNS(=O)(=O)c1cnc(NN)nc1 ZINC000041044228 361182798 /nfs/dbraw/zinc/18/27/98/361182798.db2.gz ZRZBRCDIGBKWMZ-UHFFFAOYSA-N 0 1 203.227 -1.330 10 0 BAAEMN O=C(NCc1cn[nH]c1)C(=O)N1CCNCC1 ZINC000042357724 182269310 /nfs/dbraw/zinc/26/93/10/182269310.db2.gz KIZHTQLJOACIQF-UHFFFAOYSA-N 0 1 237.263 -1.542 10 0 BAAEMN C[N@H+]1CC[C@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000042375223 173156277 /nfs/dbraw/zinc/15/62/77/173156277.db2.gz SHHFJRBYZFPTKX-YFKPBYRVSA-N 0 1 211.225 -1.426 10 0 BAAEMN C[N@H+]1CC[C@@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000042375224 173125654 /nfs/dbraw/zinc/12/56/54/173125654.db2.gz SHHFJRBYZFPTKX-RXMQYKEDSA-N 0 1 211.225 -1.426 10 0 BAAEMN [NH3+]CCNC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000042420441 181394641 /nfs/dbraw/zinc/39/46/41/181394641.db2.gz WLOBDWJMAABECY-UHFFFAOYSA-N 0 1 230.268 -1.643 10 0 BAAEMN C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)NCCO ZINC000042438535 176221893 /nfs/dbraw/zinc/22/18/93/176221893.db2.gz GGLLVQRVFGTCSO-BDAKNGLRSA-N 0 1 243.307 -1.319 10 0 BAAEMN C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)NCCO ZINC000042438536 177197754 /nfs/dbraw/zinc/19/77/54/177197754.db2.gz GGLLVQRVFGTCSO-IUCAKERBSA-N 0 1 243.307 -1.319 10 0 BAAEMN C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)NCCO ZINC000042438537 176196436 /nfs/dbraw/zinc/19/64/36/176196436.db2.gz GGLLVQRVFGTCSO-RKDXNWHRSA-N 0 1 243.307 -1.319 10 0 BAAEMN C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)NCCO ZINC000042438538 177181780 /nfs/dbraw/zinc/18/17/80/177181780.db2.gz GGLLVQRVFGTCSO-DTWKUNHWSA-N 0 1 243.307 -1.319 10 0 BAAEMN C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1CC(=O)NCCO ZINC000042438538 177181778 /nfs/dbraw/zinc/18/17/78/177181778.db2.gz GGLLVQRVFGTCSO-DTWKUNHWSA-N 0 1 243.307 -1.319 10 0 BAAEMN COCCN(C)C(=O)C(=O)N1CCNCC1 ZINC000042460662 174269451 /nfs/dbraw/zinc/26/94/51/174269451.db2.gz SHUPALOYVYBOIN-UHFFFAOYSA-N 0 1 229.280 -1.477 10 0 BAAEMN CN(C[C@H]1CCCO1)C(=O)CNC(=O)CN ZINC000042465737 641551050 /nfs/dbraw/zinc/55/10/50/641551050.db2.gz SNDREXINLONIPR-MRVPVSSYSA-N 0 1 229.280 -1.301 10 0 BAAEMN CC(C)N(CCO)C(=O)C(=O)N1CCNCC1 ZINC000042481903 187265488 /nfs/dbraw/zinc/26/54/88/187265488.db2.gz WYTKPMSKVSOEBK-UHFFFAOYSA-N 0 1 243.307 -1.353 10 0 BAAEMN C[C@H](O)[C@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042549712 177014149 /nfs/dbraw/zinc/01/41/49/177014149.db2.gz GSCWBZFSVIBESX-RNJXMRFFSA-N 0 1 245.279 -1.176 10 0 BAAEMN C[C@H](O)[C@@H](NC(=O)N[C@@H]1CC[N@@H+](C)C1)C(=O)[O-] ZINC000042549718 177007577 /nfs/dbraw/zinc/00/75/77/177007577.db2.gz GSCWBZFSVIBESX-XLPZGREQSA-N 0 1 245.279 -1.176 10 0 BAAEMN C[N@H+]1CC[C@@H](NC(=O)N[C@@H](CO)C(=O)[O-])C1 ZINC000042549784 173122861 /nfs/dbraw/zinc/12/28/61/173122861.db2.gz AMTUZSDKCQBBGI-RQJHMYQMSA-N 0 1 231.252 -1.565 10 0 BAAEMN C[N@H+]1CC[C@@H](NC(=O)N[C@@H](CCO)C(=O)[O-])C1 ZINC000042549954 173121472 /nfs/dbraw/zinc/12/14/72/173121472.db2.gz CYYBGIBTLWYJNS-SFYZADRCSA-N 0 1 245.279 -1.175 10 0 BAAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)N1CCOCC1 ZINC000042562913 173303204 /nfs/dbraw/zinc/30/32/04/173303204.db2.gz IGYKGCXYHBGUSC-IUCAKERBSA-N 0 1 243.307 -1.042 10 0 BAAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)N1CCOCC1 ZINC000042562915 173295409 /nfs/dbraw/zinc/29/54/09/173295409.db2.gz IGYKGCXYHBGUSC-BDAKNGLRSA-N 0 1 243.307 -1.042 10 0 BAAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)N1CCOCC1 ZINC000042562917 173303509 /nfs/dbraw/zinc/30/35/09/173303509.db2.gz IGYKGCXYHBGUSC-DTWKUNHWSA-N 0 1 243.307 -1.042 10 0 BAAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)N1CCOCC1 ZINC000042562919 173295077 /nfs/dbraw/zinc/29/50/77/173295077.db2.gz IGYKGCXYHBGUSC-RKDXNWHRSA-N 0 1 243.307 -1.042 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@@H](C)C(=O)NC ZINC000042562922 173288619 /nfs/dbraw/zinc/28/86/19/173288619.db2.gz JZHYAFWLZLDXHF-WDSKDSINSA-N 0 1 230.268 -1.445 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@H](C)C(=O)NC ZINC000042562924 173288943 /nfs/dbraw/zinc/28/89/43/173288943.db2.gz JZHYAFWLZLDXHF-RITPCOANSA-N 0 1 230.268 -1.445 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@@H](C)C(=O)NC ZINC000042562926 173288440 /nfs/dbraw/zinc/28/84/40/173288440.db2.gz JZHYAFWLZLDXHF-NTSWFWBYSA-N 0 1 230.268 -1.445 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@H](C)C(=O)NC ZINC000042562928 173288118 /nfs/dbraw/zinc/28/81/18/173288118.db2.gz JZHYAFWLZLDXHF-PHDIDXHHSA-N 0 1 230.268 -1.445 10 0 BAAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)NC(N)=O ZINC000042562930 173303040 /nfs/dbraw/zinc/30/30/40/173303040.db2.gz WGCAIQDDFLLGTP-WHFBIAKZSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)NC(N)=O ZINC000042562932 173295385 /nfs/dbraw/zinc/29/53/85/173295385.db2.gz WGCAIQDDFLLGTP-UHNVWZDZSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)NC(N)=O ZINC000042562934 173303611 /nfs/dbraw/zinc/30/36/11/173303611.db2.gz WGCAIQDDFLLGTP-CRCLSJGQSA-N 0 1 216.241 -1.706 10 0 BAAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)NC(N)=O ZINC000042562936 173294918 /nfs/dbraw/zinc/29/49/18/173294918.db2.gz WGCAIQDDFLLGTP-RFZPGFLSSA-N 0 1 216.241 -1.706 10 0 BAAEMN CCNC(=O)NC(=O)[C@@H](C)N[C@@H](C)C(=O)NC ZINC000042562938 170077823 /nfs/dbraw/zinc/07/78/23/170077823.db2.gz PHQCZBRRXDNOIU-NKWVEPMBSA-N 0 1 244.295 -1.055 10 0 BAAEMN CCNC(=O)NC(=O)[C@H](C)N[C@@H](C)C(=O)NC ZINC000042562940 170078641 /nfs/dbraw/zinc/07/86/41/170078641.db2.gz PHQCZBRRXDNOIU-BQBZGAKWSA-N 0 1 244.295 -1.055 10 0 BAAEMN CCNC(=O)NC(=O)[C@@H](C)N[C@H](C)C(=O)NC ZINC000042562943 170078101 /nfs/dbraw/zinc/07/81/01/170078101.db2.gz PHQCZBRRXDNOIU-RNFRBKRXSA-N 0 1 244.295 -1.055 10 0 BAAEMN CCNC(=O)NC(=O)[C@H](C)N[C@H](C)C(=O)NC ZINC000042562945 170079072 /nfs/dbraw/zinc/07/90/72/170079072.db2.gz PHQCZBRRXDNOIU-RQJHMYQMSA-N 0 1 244.295 -1.055 10 0 BAAEMN CNC(=O)[C@H](C)NCC(=O)NC(N)=O ZINC000042563116 173302486 /nfs/dbraw/zinc/30/24/86/173302486.db2.gz SRYOMPPCWCKFAK-BYPYZUCNSA-N 0 1 202.214 -2.095 10 0 BAAEMN CNC(=O)[C@@H](C)NCC(=O)NC(N)=O ZINC000042563118 173295097 /nfs/dbraw/zinc/29/50/97/173295097.db2.gz SRYOMPPCWCKFAK-SCSAIBSYSA-N 0 1 202.214 -2.095 10 0 BAAEMN CNC(=O)[C@H](C)NCC(=O)N1CCOCC1 ZINC000042569982 173302475 /nfs/dbraw/zinc/30/24/75/173302475.db2.gz HRUCZPOOTSXBBP-QMMMGPOBSA-N 0 1 229.280 -1.431 10 0 BAAEMN CNC(=O)[C@@H](C)NCC(=O)N1CCOCC1 ZINC000042569985 173294942 /nfs/dbraw/zinc/29/49/42/173294942.db2.gz HRUCZPOOTSXBBP-MRVPVSSYSA-N 0 1 229.280 -1.431 10 0 BAAEMN CNC(=O)[C@H](C)NCC(=O)N1CCN(C)CC1 ZINC000042570010 173302494 /nfs/dbraw/zinc/30/24/94/173302494.db2.gz YANJVWQRBQBIEU-VIFPVBQESA-N 0 1 242.323 -1.516 10 0 BAAEMN CNC(=O)[C@@H](C)NCC(=O)N1CCN(C)CC1 ZINC000042570013 173295298 /nfs/dbraw/zinc/29/52/98/173295298.db2.gz YANJVWQRBQBIEU-SECBINFHSA-N 0 1 242.323 -1.516 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042570844 173288623 /nfs/dbraw/zinc/28/86/23/173288623.db2.gz XYVGBPHFGQQFCH-BQBZGAKWSA-N 0 1 244.295 -1.103 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042570847 173288409 /nfs/dbraw/zinc/28/84/09/173288409.db2.gz XYVGBPHFGQQFCH-RQJHMYQMSA-N 0 1 244.295 -1.103 10 0 BAAEMN CNC(=O)NC(=O)[C@H](C)N[C@H](C)C(=O)N(C)C ZINC000042570850 173288528 /nfs/dbraw/zinc/28/85/28/173288528.db2.gz XYVGBPHFGQQFCH-NKWVEPMBSA-N 0 1 244.295 -1.103 10 0 BAAEMN CNC(=O)NC(=O)[C@@H](C)N[C@H](C)C(=O)N(C)C ZINC000042570852 173288313 /nfs/dbraw/zinc/28/83/13/173288313.db2.gz XYVGBPHFGQQFCH-RNFRBKRXSA-N 0 1 244.295 -1.103 10 0 BAAEMN C[C@@H](N[C@@H](C)C(=O)N(C)C)C(=O)NC(N)=O ZINC000042570857 188121176 /nfs/dbraw/zinc/12/11/76/188121176.db2.gz VZJOVQNQRLNGIV-RITPCOANSA-N 0 1 230.268 -1.364 10 0 BAAEMN CNC(=O)[C@H](C)NC(=O)C(=O)N1CCNCC1 ZINC000042576022 173301676 /nfs/dbraw/zinc/30/16/76/173301676.db2.gz FHBXQTSZIIAWFJ-ZETCQYMHSA-N 0 1 242.279 -2.331 10 0 BAAEMN CNC(=O)[C@@H](C)NC(=O)C(=O)N1CCNCC1 ZINC000042576024 173294268 /nfs/dbraw/zinc/29/42/68/173294268.db2.gz FHBXQTSZIIAWFJ-SSDOTTSWSA-N 0 1 242.279 -2.331 10 0 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