smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc2c1c(=O)n(C[C@@H]1CO1)c(=O)n2C ZINC000000018203 180776206 /nfs/dbraw/zinc/77/62/06/180776206.db2.gz QQCOBPCJWMENCH-ZCFIWIBFSA-N 0 0 236.231 -1.168 10 30 BAEERN Cn1cnc2c1c(=O)n(C[C@H]1CO1)c(=O)n2C ZINC000000164074 344583145 /nfs/dbraw/zinc/58/31/45/344583145.db2.gz QQCOBPCJWMENCH-LURJTMIESA-N 0 0 236.231 -1.168 10 30 BAEERN CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@H](O)[C@H]1O ZINC000001598450 342705116 /nfs/dbraw/zinc/70/51/16/342705116.db2.gz KNXRFNAXZFOFBT-YTLHQDLWSA-N 0 0 242.249 -1.944 10 30 BAEERN C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002525170 388588241 /nfs/dbraw/zinc/58/82/41/388588241.db2.gz XJNKZTHFPGIJNS-PQFOHKHZSA-N 0 0 220.221 -2.011 10 30 BAEERN C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002540736 386250513 /nfs/dbraw/zinc/25/05/13/386250513.db2.gz XJNKZTHFPGIJNS-VRGHQRLXSA-N 0 0 220.221 -2.011 10 30 BAEERN Cn1c2ncn(C[C@@H]3CO3)c2c(=O)n(C)c1=O ZINC000002570361 180610412 /nfs/dbraw/zinc/61/04/12/180610412.db2.gz JNGNWSCREXDRBJ-ZCFIWIBFSA-N 0 0 236.231 -1.168 10 30 BAEERN C=C1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O ZINC000003777835 188585125 /nfs/dbraw/zinc/58/51/25/188585125.db2.gz AHOGIDIXKMOVSP-BWVDBABLSA-N 0 0 240.215 -1.657 10 30 BAEERN [NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-] ZINC000004899752 181354630 /nfs/dbraw/zinc/35/46/30/181354630.db2.gz CEXINUGNTZFNRY-BYPYZUCNSA-N 0 0 235.265 -2.440 10 30 BAEERN [NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000004899754 181351331 /nfs/dbraw/zinc/35/13/31/181351331.db2.gz IDOGEHIWMJMAHT-BYPYZUCNSA-N 0 0 235.265 -2.440 10 30 BAEERN [NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000005131766 344959840 /nfs/dbraw/zinc/95/98/40/344959840.db2.gz OABOXRPGTFRBFZ-IMJSIDKUSA-N 0 0 224.307 -1.257 10 30 endogenous,in-man BAEERN NC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005131883 181322573 /nfs/dbraw/zinc/32/25/73/181322573.db2.gz KSNSQOVBNYYHLW-TXICZTDVSA-N 0 0 234.212 -3.592 10 30 BAEERN NC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005132030 560200675 /nfs/dbraw/zinc/20/06/75/560200675.db2.gz VITVUDZBVHPRHH-SLPGGIOYSA-N 0 0 222.197 -3.703 10 30 in-vitro BAEERN O=C(OC[C@H]1CO1)C(=O)OC[C@@H]1CO1 ZINC000005134875 369005663 /nfs/dbraw/zinc/00/56/63/369005663.db2.gz UEWVYUPDLTWIHL-OLQVQODUSA-N 0 0 202.162 -1.130 10 30 BAEERN O=C(OC[C@H]1CO1)C(=O)OC[C@H]1CO1 ZINC000005134876 369005255 /nfs/dbraw/zinc/00/52/55/369005255.db2.gz UEWVYUPDLTWIHL-PHDIDXHHSA-N 0 0 202.162 -1.130 10 30 BAEERN O=C(OC[C@@H]1CO1)C(=O)OC[C@@H]1CO1 ZINC000005157205 369005528 /nfs/dbraw/zinc/00/55/28/369005528.db2.gz UEWVYUPDLTWIHL-WDSKDSINSA-N 0 0 202.162 -1.130 10 30 BAEERN C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000005157469 188052109 /nfs/dbraw/zinc/05/21/09/188052109.db2.gz PULHLIOPJXPGJN-FTLITQJKSA-N 0 0 239.231 -1.368 10 30 BAEERN CC(=O)N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000005167376 384102820 /nfs/dbraw/zinc/10/28/20/384102820.db2.gz NJBKCLCEXIDHDR-OANDGCGGSA-N 0 0 234.208 -2.608 10 30 in-vitro BAEERN CC(=O)N[C@H](C(=O)[O-])[C@H](O)CCNC(N)=[NH2+] ZINC000005167476 560201199 /nfs/dbraw/zinc/20/11/99/560201199.db2.gz YBWBVAVHEWQYMK-RITPCOANSA-N 0 0 232.240 -2.400 10 30 in-vitro BAEERN CC(=O)N[C@H](C(=O)[O-])[C@@H](O)CCNC(N)=[NH2+] ZINC000005167478 560201182 /nfs/dbraw/zinc/20/11/82/560201182.db2.gz YBWBVAVHEWQYMK-WDSKDSINSA-N 0 0 232.240 -2.400 10 30 in-vitro BAEERN NC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000005438040 346221478 /nfs/dbraw/zinc/22/14/78/346221478.db2.gz KSNSQOVBNYYHLW-SQOUGZDYSA-N 0 0 234.212 -3.592 10 30 BAEERN CCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005818733 168240453 /nfs/dbraw/zinc/24/04/53/168240453.db2.gz KPGOFLYMMXWXNB-SQEXRHODSA-N 0 0 235.236 -2.845 10 30 BAEERN C#Cc1cnc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c1 ZINC000005826941 342770641 /nfs/dbraw/zinc/77/06/41/342770641.db2.gz VXALRNVDFHPLAC-IVZWLZJFSA-N 0 0 236.227 -1.135 10 30 BAEERN CC[C@@]1([C@@H](C)O)OC1(C(N)=O)C(N)=O ZINC000005923914 171215324 /nfs/dbraw/zinc/21/53/24/171215324.db2.gz HWMGNGVQZIBBQM-FBCQKBJTSA-N 0 0 202.210 -1.744 10 30 BAEERN CC[C@@]1([C@H](C)O)OC1(C(N)=O)C(N)=O ZINC000005923916 171215039 /nfs/dbraw/zinc/21/50/39/171215039.db2.gz HWMGNGVQZIBBQM-FFWSUHOLSA-N 0 0 202.210 -1.744 10 30 BAEERN N#Cc1cn(C[C@H](O)CO)c2nc(N)[nH]c(=O)c12 ZINC000005973827 181161224 /nfs/dbraw/zinc/16/12/24/181161224.db2.gz KOBFLDRYMGCXCT-LURJTMIESA-N 0 0 249.230 -1.468 10 30 BAEERN N#Cc1cn(C[C@@H](O)CO)c2nc(N)[nH]c(=O)c12 ZINC000005973831 181161682 /nfs/dbraw/zinc/16/16/82/181161682.db2.gz KOBFLDRYMGCXCT-ZCFIWIBFSA-N 0 0 249.230 -1.468 10 30 BAEERN C[C@@H]1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)C=O)O1 ZINC000006031670 176483728 /nfs/dbraw/zinc/48/37/28/176483728.db2.gz CYJNDOQNVXFIJC-OZRXBMAMSA-N 0 0 206.194 -1.971 10 30 BAEERN NC(=O)C1(C(N)=O)O[C@@H]1C(=O)c1ccccc1 ZINC000006095849 181214084 /nfs/dbraw/zinc/21/40/84/181214084.db2.gz JIPVPTNPSLPAEI-MRVPVSSYSA-N 0 0 234.211 -1.023 10 30 BAEERN NC(=O)C1(C(N)=O)O[C@H]1C(=O)c1ccccc1 ZINC000006095854 181213461 /nfs/dbraw/zinc/21/34/61/181213461.db2.gz JIPVPTNPSLPAEI-QMMMGPOBSA-N 0 0 234.211 -1.023 10 30 BAEERN NC(=[NH2+])NCCC[C@H](C(=O)[O-])N1CCC1=O ZINC000006293178 181322874 /nfs/dbraw/zinc/32/28/74/181322874.db2.gz UYADDEKIZFRINK-ZCFIWIBFSA-N 0 0 228.252 -1.275 10 30 in-vivo BAEERN CC(=O)N[C@@H]1/C(=N\O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000006363390 187241905 /nfs/dbraw/zinc/24/19/05/187241905.db2.gz NJBKCLCEXIDHDR-XKRHVTQQSA-N 0 0 234.208 -2.608 10 30 BAEERN CC(C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000006363706 358004056 /nfs/dbraw/zinc/00/40/56/358004056.db2.gz QLTCHMYAEJEXBT-CBHQDSPSSA-N 0 0 247.247 -1.895 10 30 BAEERN CC(C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000006363708 358004074 /nfs/dbraw/zinc/00/40/74/358004074.db2.gz QLTCHMYAEJEXBT-ABRLLLAPSA-N 0 0 247.247 -1.895 10 30 in-vitro BAEERN COc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1 ZINC000006483970 175357422 /nfs/dbraw/zinc/35/74/22/175357422.db2.gz IOJUZDPNBIAHGR-ZOQUXTDFSA-N 0 0 240.215 -1.091 10 30 BAEERN O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H]2O[C@H]21 ZINC000006524900 183010410 /nfs/dbraw/zinc/01/04/10/183010410.db2.gz LQYKGSDSBXRVAH-XVFCMESISA-N 0 0 241.203 -1.299 10 30 BAEERN N#CCSc1nnc(N)n1CC(N)=O ZINC000008015156 351298733 /nfs/dbraw/zinc/29/87/33/351298733.db2.gz VYTJGHGJPPPKIW-UHFFFAOYSA-N 0 0 212.238 -1.039 10 30 BAEERN [NH3+][C@H](CS)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000013520354 362555464 /nfs/dbraw/zinc/55/54/64/362555464.db2.gz OABOXRPGTFRBFZ-DMTCNVIQSA-N 0 0 224.307 -1.257 10 30 endogenous,in-man BAEERN [NH3+][C@@H](CS)C(=O)N[C@H](CS)C(=O)[O-] ZINC000013520359 362555299 /nfs/dbraw/zinc/55/52/99/362555299.db2.gz OABOXRPGTFRBFZ-IUYQGCFVSA-N 0 0 224.307 -1.257 10 30 endogenous,in-man BAEERN [NH3+][C@H](CS)C(=O)N[C@H](CS)C(=O)[O-] ZINC000013520363 362555469 /nfs/dbraw/zinc/55/54/69/362555469.db2.gz OABOXRPGTFRBFZ-QWWZWVQMSA-N 0 0 224.307 -1.257 10 30 endogenous,in-man BAEERN CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014491387 362889354 /nfs/dbraw/zinc/88/93/54/362889354.db2.gz QLTCHMYAEJEXBT-HXLXBVJFSA-N 0 0 247.247 -1.895 10 30 in-vitro BAEERN CC(=O)OCC1C[C@H](O)C(=O)[C@@H](O)C1=O ZINC000014811330 187819974 /nfs/dbraw/zinc/81/99/74/187819974.db2.gz QNDBYGBRMNCSJX-XVYDVKMFSA-N 0 0 216.189 -1.859 10 30 BAEERN Cn1c2ncn(C[C@H]3CO3)c2c(=O)n(C)c1=O ZINC000015022435 363560473 /nfs/dbraw/zinc/56/04/73/363560473.db2.gz JNGNWSCREXDRBJ-LURJTMIESA-N 0 0 236.231 -1.168 10 30 BAEERN N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N ZINC000016999660 187251543 /nfs/dbraw/zinc/25/15/43/187251543.db2.gz HQUFDEULYSDZNH-JAGXHNFQSA-N 0 0 240.219 -2.052 10 30 BAEERN C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000017158813 166422200 /nfs/dbraw/zinc/42/22/00/166422200.db2.gz XJNKZTHFPGIJNS-BGKGJTHRSA-N 0 0 220.221 -2.011 10 30 in-vitro BAEERN N#CCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019474337 181042618 /nfs/dbraw/zinc/04/26/18/181042618.db2.gz SJZCWPFNERKWKC-YFKPBYRVSA-N 0 0 217.250 -1.229 10 30 BAEERN N#CCNC(=O)CSC[C@@H]([NH3+])C(=O)[O-] ZINC000019474338 181042720 /nfs/dbraw/zinc/04/27/20/181042720.db2.gz SJZCWPFNERKWKC-RXMQYKEDSA-N 0 0 217.250 -1.229 10 30 BAEERN C#CCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019489102 166174377 /nfs/dbraw/zinc/17/43/77/166174377.db2.gz SIVYVRYPVLBUIQ-LURJTMIESA-N 0 0 216.262 -1.119 10 30 BAEERN C#CCNC(=O)CSC[C@@H]([NH3+])C(=O)[O-] ZINC000019489103 166174634 /nfs/dbraw/zinc/17/46/34/166174634.db2.gz SIVYVRYPVLBUIQ-ZCFIWIBFSA-N 0 0 216.262 -1.119 10 30 BAEERN N#CCNC(=O)CN[C@@H]1CCS(=O)(=O)C1 ZINC000020038616 188174971 /nfs/dbraw/zinc/17/49/71/188174971.db2.gz ZMKLBUXNZNAOHR-SSDOTTSWSA-N 0 0 231.277 -1.597 10 30 BAEERN N#CCNC(=O)CN[C@H]1CCS(=O)(=O)C1 ZINC000020038619 187315172 /nfs/dbraw/zinc/31/51/72/187315172.db2.gz ZMKLBUXNZNAOHR-ZETCQYMHSA-N 0 0 231.277 -1.597 10 30 BAEERN C#CCNC(=O)[C@@H](C)N[C@@H]1CCS(=O)(=O)C1 ZINC000020364738 166182415 /nfs/dbraw/zinc/18/24/15/166182415.db2.gz JQOVLPFZKVWHQR-RKDXNWHRSA-N 0 0 244.316 -1.099 10 30 BAEERN C#CCNC(=O)[C@@H](C)N[C@H]1CCS(=O)(=O)C1 ZINC000020364740 166182400 /nfs/dbraw/zinc/18/24/00/166182400.db2.gz JQOVLPFZKVWHQR-BDAKNGLRSA-N 0 0 244.316 -1.099 10 30 BAEERN C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000022047931 383913021 /nfs/dbraw/zinc/91/30/21/383913021.db2.gz XJNKZTHFPGIJNS-LJASKYJCSA-N 0 0 220.221 -2.011 10 30 in-vitro BAEERN C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000022047936 166422846 /nfs/dbraw/zinc/42/28/46/166422846.db2.gz XJNKZTHFPGIJNS-QVWMKHDWSA-N 0 0 220.221 -2.011 10 30 in-vitro BAEERN C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000022047944 343261570 /nfs/dbraw/zinc/26/15/70/343261570.db2.gz XJNKZTHFPGIJNS-DMAGGPPCSA-N 0 0 220.221 -2.011 10 30 BAEERN C=CCOC(=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000022047959 200825277 /nfs/dbraw/zinc/82/52/77/200825277.db2.gz HYPHSXHTCHCXAT-DMHSOCPYSA-N 0 0 234.204 -2.485 10 30 in-vitro BAEERN C=CCOC(=O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000022047969 200825132 /nfs/dbraw/zinc/82/51/32/200825132.db2.gz HYPHSXHTCHCXAT-QYYLWSOASA-N 0 0 234.204 -2.485 10 30 in-vitro BAEERN C=C1C[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC1=O ZINC000022057138 386863928 /nfs/dbraw/zinc/86/39/28/386863928.db2.gz UMKGNATWHHYUEM-WUNNTHRKSA-N 0 0 248.231 -2.706 10 30 in-vitro BAEERN C#Cc1c(C#N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000022059244 187206469 /nfs/dbraw/zinc/20/64/69/187206469.db2.gz OAMMFSMFVAEFOI-VLEAKVRGSA-N 0 0 249.226 -1.652 10 30 BAEERN C#Cc1c(C#N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000022059247 187205730 /nfs/dbraw/zinc/20/57/30/187205730.db2.gz OAMMFSMFVAEFOI-ZDCRXTMVSA-N 0 0 249.226 -1.652 10 30 BAEERN N/C(CC(=O)NCCN1CCOCC1)=N\O ZINC000022146306 181182497 /nfs/dbraw/zinc/18/24/97/181182497.db2.gz LQIPYAJIALGXLJ-UHFFFAOYSA-N 0 0 230.268 -1.429 10 30 BAEERN NC(=[NH2+])NCCC[C@H]([NH3+])P(=O)([O-])[O-] ZINC000025964403 181322696 /nfs/dbraw/zinc/32/26/96/181322696.db2.gz MMEPWCMDQUSOLC-SCSAIBSYSA-N 0 0 210.174 -1.498 10 30 in-vitro BAEERN NC(=[NH2+])NCCC[C@@H]([NH3+])P(=O)([O-])[O-] ZINC000025964409 181323016 /nfs/dbraw/zinc/32/30/16/181323016.db2.gz MMEPWCMDQUSOLC-BYPYZUCNSA-N 0 0 210.174 -1.498 10 30 BAEERN C=C1[C@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O ZINC000026579786 187372037 /nfs/dbraw/zinc/37/20/37/187372037.db2.gz MDZZQBJXVOBNJN-CNUIFLNQSA-N 0 0 239.231 -1.368 10 30 BAEERN N=C(NCCC[C@H]([NH3+])C(=O)[O-])[N+](=O)[O-] ZINC000026668901 181179150 /nfs/dbraw/zinc/17/91/50/181179150.db2.gz YGWCOAKDBQOTML-BYPYZUCNSA-N 0 0 204.186 -1.230 10 30 BAEERN N=C(NCCC[C@@H]([NH3+])C(=O)[O-])[N+](=O)[O-] ZINC000026668907 181179270 /nfs/dbraw/zinc/17/92/70/181179270.db2.gz YGWCOAKDBQOTML-SCSAIBSYSA-N 0 0 204.186 -1.230 10 30 BAEERN [NH2+]=C(NO)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000026947243 188356957 /nfs/dbraw/zinc/35/69/57/188356957.db2.gz ZRHZMTIGDNNBIE-YFKPBYRVSA-N 0 0 204.230 -1.138 10 30 BAEERN C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000027305410 383920420 /nfs/dbraw/zinc/92/04/20/383920420.db2.gz HWMNNLGUQVZSHU-OKNNCHMLSA-N 0 0 219.237 -2.045 10 30 BAEERN C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000027880771 370888482 /nfs/dbraw/zinc/88/84/82/370888482.db2.gz OAMMFSMFVAEFOI-VPOLOUISSA-N 0 0 249.226 -1.652 10 30 BAEERN C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000027880776 370888313 /nfs/dbraw/zinc/88/83/13/370888313.db2.gz OAMMFSMFVAEFOI-LMLFDSFASA-N 0 0 249.226 -1.652 10 30 BAEERN O=C([O-])CNC(NCCO)=[NH+]CCO ZINC000028244755 188358439 /nfs/dbraw/zinc/35/84/39/188358439.db2.gz IWWZOWCEMZETEN-UHFFFAOYSA-N 0 0 205.214 -2.409 10 30 BAEERN C[C@@H]1C=C[C@H](C)N1C(=O)C(=O)N=C(N)N ZINC000029340266 188010479 /nfs/dbraw/zinc/01/04/79/188010479.db2.gz QDZGVELZADMNQX-OLQVQODUSA-N 0 0 210.237 -1.038 10 30 BAEERN C#CC[C@@H](NC(=O)[C@@H]([NH3+])CC#C)C(=O)[O-] ZINC000029467847 188358395 /nfs/dbraw/zinc/35/83/95/188358395.db2.gz QNXFWELSFAEUDM-JGVFFNPUSA-N 0 0 208.217 -1.070 10 30 BAEERN N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000033493922 343255250 /nfs/dbraw/zinc/25/52/50/343255250.db2.gz JCLUSIUTVRQXRU-XVFCMESISA-N 0 0 226.192 -2.239 10 30 BAEERN OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000033821287 183157331 /nfs/dbraw/zinc/15/73/31/183157331.db2.gz NXJZWOCFSMYDAS-NZJLWHDDSA-N 0 0 236.220 -2.798 10 30 in-vitro BAEERN CC(C)(C#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033832278 166502246 /nfs/dbraw/zinc/50/22/46/166502246.db2.gz QLTCHMYAEJEXBT-SYHAXYEDSA-N 0 0 247.247 -1.895 10 30 BAEERN CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](C)O ZINC000033903149 350461647 /nfs/dbraw/zinc/46/16/47/350461647.db2.gz CZRYIXLKTDHMMY-PXBUCIJWSA-N 0 0 205.210 -2.207 10 30 BAEERN OCC(CO)(COC[C@@H]1CO1)COC[C@H]1CO1 ZINC000033985910 183033596 /nfs/dbraw/zinc/03/35/96/183033596.db2.gz FGPFIXISGWXSCE-AOOOYVTPSA-N 0 0 248.275 -1.212 10 30 BAEERN OCC(CO)(COC[C@@H]1CO1)COC[C@@H]1CO1 ZINC000033985911 183033886 /nfs/dbraw/zinc/03/38/86/183033886.db2.gz FGPFIXISGWXSCE-NXEZZACHSA-N 0 0 248.275 -1.212 10 30 BAEERN OCC(CO)(COC[C@H]1CO1)COC[C@H]1CO1 ZINC000033985912 183033513 /nfs/dbraw/zinc/03/35/13/183033513.db2.gz FGPFIXISGWXSCE-UWVGGRQHSA-N 0 0 248.275 -1.212 10 30 BAEERN N#CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000034077034 345816329 /nfs/dbraw/zinc/81/63/29/345816329.db2.gz XQIIWTQYDJZZIJ-JGKVKWKGSA-N 0 0 217.221 -1.867 10 30 BAEERN NC(=O)C[C@H]1NC(=O)[C@@H](CS)NC1=O ZINC000034116817 181246462 /nfs/dbraw/zinc/24/64/62/181246462.db2.gz HFMILYIJQBWNKO-QWWZWVQMSA-N 0 0 217.250 -2.225 10 30 BAEERN NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC1=O ZINC000034116818 181242782 /nfs/dbraw/zinc/24/27/82/181242782.db2.gz HFMILYIJQBWNKO-IUYQGCFVSA-N 0 0 217.250 -2.225 10 30 BAEERN NC(=O)C[C@H]1NC(=O)[C@H](CS)NC1=O ZINC000034116819 181246596 /nfs/dbraw/zinc/24/65/96/181246596.db2.gz HFMILYIJQBWNKO-DMTCNVIQSA-N 0 0 217.250 -2.225 10 30 BAEERN NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC1=O ZINC000034116820 181243818 /nfs/dbraw/zinc/24/38/18/181243818.db2.gz HFMILYIJQBWNKO-IMJSIDKUSA-N 0 0 217.250 -2.225 10 30 BAEERN CC1(C)[C@H]([NH3+])C(=O)N1OS(=O)(=O)[O-] ZINC000034204937 168005146 /nfs/dbraw/zinc/00/51/46/168005146.db2.gz CDGJTKZKKHLQQN-GSVOUGTGSA-N 0 0 210.211 -1.331 10 30 BAEERN NC(=NC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O1)NC=O ZINC000034291575 181211766 /nfs/dbraw/zinc/21/17/66/181211766.db2.gz MJPMQCAEDYSGQK-JKUQZMGJSA-N 0 0 246.223 -1.935 10 30 in-vitro BAEERN NC(=NC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)O1)NC=O ZINC000034291577 346243499 /nfs/dbraw/zinc/24/34/99/346243499.db2.gz MJPMQCAEDYSGQK-PBXRRBTRSA-N 0 0 246.223 -1.935 10 30 BAEERN NC(=NC(=O)N[C@H]1C[C@H](O)[C@@H](CO)O1)NC=O ZINC000034291580 181211382 /nfs/dbraw/zinc/21/13/82/181211382.db2.gz MJPMQCAEDYSGQK-KVQBGUIXSA-N 0 0 246.223 -1.935 10 30 in-vitro BAEERN CC1=CC(=O)[C@H]2[C@@H]1[C@@H](O)O[C@H](CO)[C@H]2O ZINC000034481904 168091850 /nfs/dbraw/zinc/09/18/50/168091850.db2.gz VKXMPKPEYJXFJT-SPFKKGSWSA-N 0 0 214.217 -1.182 10 30 BAEERN N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N ZINC000034586902 345834535 /nfs/dbraw/zinc/83/45/35/345834535.db2.gz HQUFDEULYSDZNH-JXOAFFINSA-N 0 0 240.219 -2.052 10 30 BAEERN C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034615049 397882768 /nfs/dbraw/zinc/88/27/68/397882768.db2.gz OAMMFSMFVAEFOI-GWOFURMSSA-N 0 0 249.226 -1.652 10 30 in-vitro BAEERN NC(=O)CNC(=O)c1ccc(/C(N)=N/O)cc1 ZINC000034975361 181235554 /nfs/dbraw/zinc/23/55/54/181235554.db2.gz MYHHVUMSYGZCQH-UHFFFAOYSA-N 0 0 236.231 -1.004 10 30 BAEERN C=CCOC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000035636283 356705047 /nfs/dbraw/zinc/70/50/47/356705047.db2.gz HYPHSXHTCHCXAT-TVNFTVLESA-N 0 0 234.204 -2.485 10 30 in-vitro BAEERN OC[C@@H]1O[C@@H](OCCS)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000035644958 527600632 /nfs/dbraw/zinc/60/06/32/527600632.db2.gz HUYFGRHVKQZODJ-GWVFRZDISA-N 0 0 240.277 -2.267 10 30 BAEERN OC[C@H]1O[C@@H](OCCS)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000035644962 183157394 /nfs/dbraw/zinc/15/73/94/183157394.db2.gz HUYFGRHVKQZODJ-QQGCVABSSA-N 0 0 240.277 -2.267 10 30 BAEERN C#CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000035653045 358012816 /nfs/dbraw/zinc/01/28/16/358012816.db2.gz DSKUDOWHGLWCBQ-XRBOHMRVSA-N 0 0 218.205 -2.564 10 30 in-vitro BAEERN C[C@@H]1COCCN1C(=O)C(=O)NCC#N ZINC000035776948 176332656 /nfs/dbraw/zinc/33/26/56/176332656.db2.gz VRLRSYJRKZPQPD-SSDOTTSWSA-N 0 0 211.221 -1.127 10 30 BAEERN C[C@H]1COCCN1C(=O)C(=O)NCC#N ZINC000035776951 177288911 /nfs/dbraw/zinc/28/89/11/177288911.db2.gz VRLRSYJRKZPQPD-ZETCQYMHSA-N 0 0 211.221 -1.127 10 30 BAEERN Cn1c2nc(CO)n(CCC#N)c2c(=O)[nH]c1=O ZINC000036075868 360562983 /nfs/dbraw/zinc/56/29/83/360562983.db2.gz WAUKEMUQZDLBFE-UHFFFAOYSA-N 0 0 249.230 -1.171 10 30 BAEERN N/C(CN1CCS(=O)(=O)CC1)=N\O ZINC000036161876 384179421 /nfs/dbraw/zinc/17/94/21/384179421.db2.gz PBEHDUQEKCKRKG-UHFFFAOYSA-N 0 0 207.255 -1.537 10 30 BAEERN N#CCNC(=O)C(=O)NC1CCOCC1 ZINC000036319826 181041712 /nfs/dbraw/zinc/04/17/12/181041712.db2.gz SRMJISKOQIPPOZ-UHFFFAOYSA-N 0 0 211.221 -1.079 10 30 BAEERN CC(=O)NCCNC(=O)C(=O)NCC#N ZINC000036746489 187759447 /nfs/dbraw/zinc/75/94/47/187759447.db2.gz HASLWBPBZLCUJR-UHFFFAOYSA-N 0 0 212.209 -2.122 10 30 BAEERN CC(C)NC(=O)CNC(=O)C(=O)NCC#N ZINC000036781991 167054613 /nfs/dbraw/zinc/05/46/13/167054613.db2.gz LACDYQFVNSIZEG-UHFFFAOYSA-N 0 0 226.236 -1.733 10 30 BAEERN N#CCNC(=O)C(=O)NCC(=O)NC1CC1 ZINC000036782642 181041658 /nfs/dbraw/zinc/04/16/58/181041658.db2.gz BNZRPXRBOVOKFO-UHFFFAOYSA-N 0 0 224.220 -1.979 10 30 BAEERN NC(=O)[C@H]1CCCN1C(=O)C/C(N)=N/O ZINC000036929869 181280570 /nfs/dbraw/zinc/28/05/70/181280570.db2.gz RGVLHEDKRCCECE-RXMQYKEDSA-N 0 0 214.225 -1.401 10 30 BAEERN NC(=O)[C@@H]1CCCN1C(=O)C/C(N)=N/O ZINC000036929870 181268964 /nfs/dbraw/zinc/26/89/64/181268964.db2.gz RGVLHEDKRCCECE-YFKPBYRVSA-N 0 0 214.225 -1.401 10 30 BAEERN N#CCNC(=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000037243043 181042156 /nfs/dbraw/zinc/04/21/56/181042156.db2.gz YWGGGHOEHMDNHT-ZCFIWIBFSA-N 0 0 245.260 -2.071 10 30 BAEERN N#CCNC(=O)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000037243047 181041799 /nfs/dbraw/zinc/04/17/99/181041799.db2.gz YWGGGHOEHMDNHT-LURJTMIESA-N 0 0 245.260 -2.071 10 30 BAEERN N#CCNC(=O)C(=O)NC[C@H]1CCCO1 ZINC000037243519 181041889 /nfs/dbraw/zinc/04/18/89/181041889.db2.gz KIFITRKRDBHHJD-SSDOTTSWSA-N 0 0 211.221 -1.079 10 30 BAEERN N#CCNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000037243522 181041733 /nfs/dbraw/zinc/04/17/33/181041733.db2.gz KIFITRKRDBHHJD-ZETCQYMHSA-N 0 0 211.221 -1.079 10 30 BAEERN CNC(=O)CN(C)C(=O)C(=O)NCC#N ZINC000037271695 173264416 /nfs/dbraw/zinc/26/44/16/173264416.db2.gz FKQDRXHNMAYWBZ-UHFFFAOYSA-N 0 0 212.209 -2.169 10 30 BAEERN Cn1ccc(NC(=O)C(=O)NCC#N)n1 ZINC000037561035 180708099 /nfs/dbraw/zinc/70/80/99/180708099.db2.gz TUCKHPXHUINAOD-UHFFFAOYSA-N 0 0 207.193 -1.002 10 30 BAEERN N#CCNC(=O)C(=O)NCCCC(N)=O ZINC000037660431 181042150 /nfs/dbraw/zinc/04/21/50/181042150.db2.gz NESIXHPIWMBSCQ-UHFFFAOYSA-N 0 0 212.209 -1.992 10 30 BAEERN N#CCNS(=O)(=O)N1CCOCC1 ZINC000037714385 364544333 /nfs/dbraw/zinc/54/43/33/364544333.db2.gz RQASCOYXUDNSMC-UHFFFAOYSA-N 0 0 205.239 -1.323 10 30 BAEERN C#CCN1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000037822823 188152496 /nfs/dbraw/zinc/15/24/96/188152496.db2.gz RQMNVNFHGKHBIV-SECBINFHSA-N 0 0 238.291 -2.034 10 30 BAEERN N#CCCN(CCC#N)C(=O)[C@H](N)CC(N)=O ZINC000037825570 187424857 /nfs/dbraw/zinc/42/48/57/187424857.db2.gz MOYMCJQDOLXYIC-MRVPVSSYSA-N 0 0 237.263 -1.155 10 30 BAEERN N#CCCN(CCC#N)C(=O)[C@@H](N)CC(N)=O ZINC000037825571 187260850 /nfs/dbraw/zinc/26/08/50/187260850.db2.gz MOYMCJQDOLXYIC-QMMMGPOBSA-N 0 0 237.263 -1.155 10 30 BAEERN N#CCN(CC#N)C(=O)Cn1cnc(N)n1 ZINC000038038484 188116658 /nfs/dbraw/zinc/11/66/58/188116658.db2.gz XSIMOKCVDVNNHL-UHFFFAOYSA-N 0 0 219.208 -1.264 10 30 BAEERN NC(=O)CNC(=O)c1cccc(/C(N)=N/O)c1 ZINC000038137639 181235553 /nfs/dbraw/zinc/23/55/53/181235553.db2.gz OIWPFAVQMUNYBU-UHFFFAOYSA-N 0 0 236.231 -1.004 10 30 BAEERN CC(=O)NC[C@H]1N[C@@H](CC#N)[C@@H](O)[C@@H]1O ZINC000038293451 343373642 /nfs/dbraw/zinc/37/36/42/343373642.db2.gz QGCAKJXKXSRUJY-JQCXWYLXSA-N 0 0 213.237 -1.902 10 30 BAEERN NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000038522501 181245198 /nfs/dbraw/zinc/24/51/98/181245198.db2.gz AYKQJQVWUYEZNU-IMJSIDKUSA-N 0 0 235.265 -2.312 10 30 endogenous,in-man BAEERN CO[C@@H](C=O)[C@@H](OC)[C@H](O)[C@H](O)CO ZINC000038609773 387475496 /nfs/dbraw/zinc/47/54/96/387475496.db2.gz CPALRJNELRTQTO-ULAWRXDQSA-N 0 0 208.210 -2.071 10 30 BAEERN NC(=O)CONC=Nc1nonc1N ZINC000038803762 181237736 /nfs/dbraw/zinc/23/77/36/181237736.db2.gz WUOBTSLVJYFPPB-UHFFFAOYSA-N 0 0 200.158 -1.491 10 30 BAEERN CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O ZINC000038917225 188282593 /nfs/dbraw/zinc/28/25/93/188282593.db2.gz JYYJQJKNUQRQSW-YIZRAAEISA-N 0 0 213.189 -1.920 10 30 in-vitro BAEERN C[C@H](O)Cn1cc(C#N)c(=O)n(C)c1=O ZINC000039105774 177002934 /nfs/dbraw/zinc/00/29/34/177002934.db2.gz BAMKJKPRNXMSIY-LURJTMIESA-N 0 0 209.205 -1.201 10 30 BAEERN C[C@@H](O)Cn1cc(C#N)c(=O)n(C)c1=O ZINC000039105775 344847393 /nfs/dbraw/zinc/84/73/93/344847393.db2.gz BAMKJKPRNXMSIY-ZCFIWIBFSA-N 0 0 209.205 -1.201 10 30 BAEERN Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O ZINC000039111001 343385376 /nfs/dbraw/zinc/38/53/76/343385376.db2.gz OPYLJLAJVLGJNV-UHFFFAOYSA-N 0 0 227.180 -1.119 10 30 BAEERN C=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000039407977 350115761 /nfs/dbraw/zinc/11/57/61/350115761.db2.gz WMIBCMZGMYGWHB-BWZBUEFSSA-N 0 0 226.188 -1.699 10 30 BAEERN OC[C@@H]1O[C@@H](OCCS)[C@@H](O)[C@H](O)[C@@H]1O ZINC000039937216 183131521 /nfs/dbraw/zinc/13/15/21/183131521.db2.gz HUYFGRHVKQZODJ-FMGWEMOISA-N 0 0 240.277 -2.267 10 30 BAEERN OC[C@H]1O[C@@H](OCCS)[C@@H](O)[C@H](O)[C@@H]1O ZINC000039937217 183157989 /nfs/dbraw/zinc/15/79/89/183157989.db2.gz HUYFGRHVKQZODJ-UIAUGNHASA-N 0 0 240.277 -2.267 10 30 BAEERN C#CCNS(=O)(=O)c1c[nH]nc1N ZINC000040316013 187354902 /nfs/dbraw/zinc/35/49/02/187354902.db2.gz UEBMONWCQHBMSY-UHFFFAOYSA-N 0 0 200.223 -1.097 10 30 BAEERN C#CC(=O)N1CCC[C@H](S(N)(=O)=O)C1 ZINC000040381273 373218468 /nfs/dbraw/zinc/21/84/68/373218468.db2.gz ZGHNKHLEBRDOIY-ZETCQYMHSA-N 0 0 216.262 -1.101 10 30 BAEERN C#CC(=O)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000040381274 373218330 /nfs/dbraw/zinc/21/83/30/373218330.db2.gz ZGHNKHLEBRDOIY-SSDOTTSWSA-N 0 0 216.262 -1.101 10 30 BAEERN NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000040439566 571761390 /nfs/dbraw/zinc/76/13/90/571761390.db2.gz YHDXIZKDOIWPBW-WHFBIAKZSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN [NH3+][C@@H](CS)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000040439568 571761492 /nfs/dbraw/zinc/76/14/92/571761492.db2.gz YXQDRIRSAHTJKM-IMJSIDKUSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000040439571 571761361 /nfs/dbraw/zinc/76/13/61/571761361.db2.gz WYVKPHCYMTWUCW-YUPRTTJUSA-N 0 0 222.266 -1.806 10 30 endogenous,in-vitro BAEERN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000040439657 571761978 /nfs/dbraw/zinc/76/19/78/571761978.db2.gz XIPZDANNDPMZGQ-WHFBIAKZSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN [NH3+][C@@H](CO)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000040439696 571761816 /nfs/dbraw/zinc/76/18/16/571761816.db2.gz FFOKMZOAVHEWET-IMJSIDKUSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN C=CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000040567151 358239526 /nfs/dbraw/zinc/23/95/26/358239526.db2.gz JDPNGXUXFIFPNG-KVEIKIFDSA-N 0 0 204.222 -1.595 10 30 BAEERN C#CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040828568 187354465 /nfs/dbraw/zinc/35/44/65/187354465.db2.gz WPMZCQVCZYITET-NXRLNHOXSA-N 0 0 234.273 -1.847 10 30 BAEERN CCNC(=O)CN(CC)C(=O)C(=O)NCC#N ZINC000042370708 170055734 /nfs/dbraw/zinc/05/57/34/170055734.db2.gz BGLBSAFHXQQLRS-UHFFFAOYSA-N 0 0 240.263 -1.389 10 30 BAEERN CNC(=O)[C@@H]1CCCN1C(=O)C(=O)NCC#N ZINC000042396607 173298155 /nfs/dbraw/zinc/29/81/55/173298155.db2.gz XMZTZAWKRDXWOT-ZETCQYMHSA-N 0 0 238.247 -1.637 10 30 BAEERN CNC(=O)[C@H]1CCCN1C(=O)C(=O)NCC#N ZINC000042396610 173306364 /nfs/dbraw/zinc/30/63/64/173306364.db2.gz XMZTZAWKRDXWOT-SSDOTTSWSA-N 0 0 238.247 -1.637 10 30 BAEERN CCCN(CC(=O)NC)C(=O)C(=O)NCC#N ZINC000042406421 169092471 /nfs/dbraw/zinc/09/24/71/169092471.db2.gz MZPAVUIGXKFQHU-UHFFFAOYSA-N 0 0 240.263 -1.389 10 30 BAEERN N#CCNC(=O)C(=O)N1CCCC[C@H]1C(N)=O ZINC000042406423 181041929 /nfs/dbraw/zinc/04/19/29/181041929.db2.gz VNXCSSIWZONVKT-ZETCQYMHSA-N 0 0 238.247 -1.507 10 30 BAEERN N#CCNC(=O)C(=O)N1CCCC[C@@H]1C(N)=O ZINC000042406425 181041638 /nfs/dbraw/zinc/04/16/38/181041638.db2.gz VNXCSSIWZONVKT-SSDOTTSWSA-N 0 0 238.247 -1.507 10 30 BAEERN N#CCNC(=O)C(=O)N1CCC[C@H](O)C1 ZINC000042470870 181042064 /nfs/dbraw/zinc/04/20/64/181042064.db2.gz ZTDGEDTWIRYDGX-ZETCQYMHSA-N 0 0 211.221 -1.391 10 30 BAEERN N#CCNC(=O)C(=O)N1CCC[C@@H](O)C1 ZINC000042470873 181041737 /nfs/dbraw/zinc/04/17/37/181041737.db2.gz ZTDGEDTWIRYDGX-SSDOTTSWSA-N 0 0 211.221 -1.391 10 30 BAEERN CCCNC(=O)CN(C)C(=O)C(=O)NCC#N ZINC000042519398 169217864 /nfs/dbraw/zinc/21/78/64/169217864.db2.gz LKHMFMQZPQLZHU-UHFFFAOYSA-N 0 0 240.263 -1.389 10 30 BAEERN CC(C)NC(=O)CN(C)C(=O)C(=O)NCC#N ZINC000042610294 167047097 /nfs/dbraw/zinc/04/70/97/167047097.db2.gz SLOWTCMWYKWDGM-UHFFFAOYSA-N 0 0 240.263 -1.391 10 30 BAEERN CCCCN(CC(N)=O)C(=O)C(=O)NCC#N ZINC000042692005 168788839 /nfs/dbraw/zinc/78/88/39/168788839.db2.gz XMVJMSBMFCNFQB-UHFFFAOYSA-N 0 0 240.263 -1.260 10 30 BAEERN CC(C)CN(CC(N)=O)C(=O)C(=O)NCC#N ZINC000042692011 166949812 /nfs/dbraw/zinc/94/98/12/166949812.db2.gz NIJLVUBMPZYRMY-UHFFFAOYSA-N 0 0 240.263 -1.404 10 30 BAEERN COC(=O)[C@H](C)CN(C)C(=O)C(=O)NCC#N ZINC000042707589 173765138 /nfs/dbraw/zinc/76/51/38/173765138.db2.gz MDFUVMJZXXAOQU-SSDOTTSWSA-N 0 0 241.247 -1.106 10 30 BAEERN C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000044135590 384531743 /nfs/dbraw/zinc/53/17/43/384531743.db2.gz XJNKZTHFPGIJNS-OFPUPOEVSA-N 0 0 220.221 -2.011 10 30 BAEERN N#CCS(=O)(=O)N1CCNC(=O)C1 ZINC000044292711 343497579 /nfs/dbraw/zinc/49/75/79/343497579.db2.gz PHRRWSTZCQSDQB-UHFFFAOYSA-N 0 0 203.223 -1.728 10 30 BAEERN N#CCS(=O)(=O)N1CCC[C@@H]1C(N)=O ZINC000044509601 345099692 /nfs/dbraw/zinc/09/96/92/345099692.db2.gz GAEORWMFHXIEKW-ZCFIWIBFSA-N 0 0 217.250 -1.211 10 30 BAEERN N#CCS(=O)(=O)N1CCC[C@H]1C(N)=O ZINC000044509602 345099694 /nfs/dbraw/zinc/09/96/94/345099694.db2.gz GAEORWMFHXIEKW-LURJTMIESA-N 0 0 217.250 -1.211 10 30 BAEERN N#CCS(=O)(=O)N1CCS(=O)(=O)CC1 ZINC000044509749 345100453 /nfs/dbraw/zinc/10/04/53/345100453.db2.gz MCGBENLXCUATSH-UHFFFAOYSA-N 0 0 238.290 -1.430 10 30 BAEERN N#CCS(=O)(=O)N1CCS(=O)CC1 ZINC000044510023 345100274 /nfs/dbraw/zinc/10/02/74/345100274.db2.gz VMAAHEKHWKEBNH-UHFFFAOYSA-N 0 0 222.291 -1.096 10 30 BAEERN C=CCOC(=O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000044699056 188216468 /nfs/dbraw/zinc/21/64/68/188216468.db2.gz HYPHSXHTCHCXAT-BZCSJUTBSA-N 0 0 234.204 -2.485 10 30 BAEERN C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000044960126 166422530 /nfs/dbraw/zinc/42/25/30/166422530.db2.gz XJNKZTHFPGIJNS-XRBOHMRVSA-N 0 0 220.221 -2.011 10 30 in-vitro BAEERN C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000044960127 386738269 /nfs/dbraw/zinc/73/82/69/386738269.db2.gz XJNKZTHFPGIJNS-ULHDWMFZSA-N 0 0 220.221 -2.011 10 30 in-vitro BAEERN C#CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000044964107 188396832 /nfs/dbraw/zinc/39/68/32/188396832.db2.gz DSKUDOWHGLWCBQ-LJASKYJCSA-N 0 0 218.205 -2.564 10 30 in-vitro BAEERN C#CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000044964109 344553985 /nfs/dbraw/zinc/55/39/85/344553985.db2.gz DSKUDOWHGLWCBQ-QVWMKHDWSA-N 0 0 218.205 -2.564 10 30 in-vitro BAEERN CC(C)(NC(=O)C(=O)NCC#N)C(N)=O ZINC000045109525 188326417 /nfs/dbraw/zinc/32/64/17/188326417.db2.gz QMQCKNVNBFRQKM-UHFFFAOYSA-N 0 0 212.209 -1.994 10 30 BAEERN N#C[C@@H](N)CN1CCS(=O)(=O)CC1 ZINC000045311534 181055968 /nfs/dbraw/zinc/05/59/68/181055968.db2.gz NGOSDKPVRWEYBO-SSDOTTSWSA-N 0 0 203.267 -1.432 10 30 BAEERN N#C[C@H](N)CN1CCS(=O)(=O)CC1 ZINC000045311538 181064534 /nfs/dbraw/zinc/06/45/34/181064534.db2.gz NGOSDKPVRWEYBO-ZETCQYMHSA-N 0 0 203.267 -1.432 10 30 BAEERN CN[C@H](C#N)CN1CCS(=O)(=O)CC1 ZINC000045311542 173441812 /nfs/dbraw/zinc/44/18/12/173441812.db2.gz NRAPMQQUEACWDF-MRVPVSSYSA-N 0 0 217.294 -1.172 10 30 BAEERN CN(C[C@H](N)C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000045312385 172820800 /nfs/dbraw/zinc/82/08/00/172820800.db2.gz DURGDZFQOACORH-HTQZYQBOSA-N 0 0 217.294 -1.044 10 30 BAEERN C=CCNC(=O)CN1CCN(CCO)CC1 ZINC000047865178 166365482 /nfs/dbraw/zinc/36/54/82/166365482.db2.gz KPSHCHLQGMLKLZ-UHFFFAOYSA-N 0 0 227.308 -1.102 10 30 BAEERN C#CCNc1c(N)n(CCOC)c(=O)[nH]c1=O ZINC000048372008 166193849 /nfs/dbraw/zinc/19/38/49/166193849.db2.gz MCTAEVRLRAXCNK-UHFFFAOYSA-N 0 0 238.247 -1.190 10 30 BAEERN CCCNC(=O)[C@@H](C)NC(=O)C(=O)NCC#N ZINC000049223420 169242318 /nfs/dbraw/zinc/24/23/18/169242318.db2.gz UWRRWVPLIAHDLX-SSDOTTSWSA-N 0 0 240.263 -1.343 10 30 BAEERN CCCNC(=O)[C@H](C)NC(=O)C(=O)NCC#N ZINC000049223424 169246494 /nfs/dbraw/zinc/24/64/94/169246494.db2.gz UWRRWVPLIAHDLX-ZETCQYMHSA-N 0 0 240.263 -1.343 10 30 BAEERN CCOC(=O)[C@H](C)NC(=O)C(=O)NCC#N ZINC000049375486 170267117 /nfs/dbraw/zinc/26/71/17/170267117.db2.gz WJGAZWFGYKOPQV-LURJTMIESA-N 0 0 227.220 -1.306 10 30 BAEERN NC(=O)CNC(=O)c1cncc(C#CCO)c1 ZINC000049628221 181235534 /nfs/dbraw/zinc/23/55/34/181235534.db2.gz ZODFISWEXHTGSY-UHFFFAOYSA-N 0 0 233.227 -1.360 10 30 BAEERN CNC(=O)CNC(=O)c1cncc(C#CCO)c1 ZINC000049628461 173277186 /nfs/dbraw/zinc/27/71/86/173277186.db2.gz UWYGEPQTQNPSBL-UHFFFAOYSA-N 0 0 247.254 -1.099 10 30 BAEERN CCNC(=O)CN(C)C(=O)C/C(N)=N/O ZINC000049725030 170054334 /nfs/dbraw/zinc/05/43/34/170054334.db2.gz XZHNIVKBLRIZRX-UHFFFAOYSA-N 0 0 216.241 -1.283 10 30 BAEERN NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050026930 571765687 /nfs/dbraw/zinc/76/56/87/571765687.db2.gz XIPZDANNDPMZGQ-CRCLSJGQSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN [NH3+][C@@H](CO)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050026964 571765371 /nfs/dbraw/zinc/76/53/71/571765371.db2.gz FFOKMZOAVHEWET-IUYQGCFVSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN [NH3+][C@@H](CS)C(=O)N[C@H](CO)C(=O)[O-] ZINC000050027059 571766275 /nfs/dbraw/zinc/76/62/75/571766275.db2.gz YXQDRIRSAHTJKM-IUYQGCFVSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027062 571766298 /nfs/dbraw/zinc/76/62/98/571766298.db2.gz YHDXIZKDOIWPBW-CRCLSJGQSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027066 571766176 /nfs/dbraw/zinc/76/61/76/571766176.db2.gz WYVKPHCYMTWUCW-VAYJURFESA-N 0 0 222.266 -1.806 10 30 endogenous,in-vitro BAEERN NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027072 571766169 /nfs/dbraw/zinc/76/61/69/571766169.db2.gz AYKQJQVWUYEZNU-IUYQGCFVSA-N 0 0 235.265 -2.312 10 30 endogenous,in-man BAEERN [NH3+][C@H](CO)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027397 571767375 /nfs/dbraw/zinc/76/73/75/571767375.db2.gz FFOKMZOAVHEWET-DMTCNVIQSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN [NH3+][C@H](CO)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027410 571767564 /nfs/dbraw/zinc/76/75/64/571767564.db2.gz FFOKMZOAVHEWET-QWWZWVQMSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN NC(=O)CC[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027496 571767576 /nfs/dbraw/zinc/76/75/76/571767576.db2.gz YHDXIZKDOIWPBW-UHNVWZDZSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN [NH3+][C@H](CS)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000050027499 571767473 /nfs/dbraw/zinc/76/74/73/571767473.db2.gz YXQDRIRSAHTJKM-DMTCNVIQSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027519 571767623 /nfs/dbraw/zinc/76/76/23/571767623.db2.gz AYKQJQVWUYEZNU-DMTCNVIQSA-N 0 0 235.265 -2.312 10 30 endogenous,in-man BAEERN [NH3+][C@H](CS)C(=O)N[C@H](CO)C(=O)[O-] ZINC000050027534 571768283 /nfs/dbraw/zinc/76/82/83/571768283.db2.gz YXQDRIRSAHTJKM-QWWZWVQMSA-N 0 0 208.239 -2.195 10 30 endogenous,in-man BAEERN NC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027535 571768161 /nfs/dbraw/zinc/76/81/61/571768161.db2.gz YHDXIZKDOIWPBW-RFZPGFLSSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN C[C@H](O)[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027537 574415026 /nfs/dbraw/zinc/41/50/26/574415026.db2.gz WYVKPHCYMTWUCW-VPENINKCSA-N 0 0 222.266 -1.806 10 30 endogenous,in-man BAEERN NC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027542 571768307 /nfs/dbraw/zinc/76/83/07/571768307.db2.gz AYKQJQVWUYEZNU-QWWZWVQMSA-N 0 0 235.265 -2.312 10 30 endogenous,in-man BAEERN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027571 571768099 /nfs/dbraw/zinc/76/80/99/571768099.db2.gz XIPZDANNDPMZGQ-UHNVWZDZSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027604 571768182 /nfs/dbraw/zinc/76/81/82/571768182.db2.gz XIPZDANNDPMZGQ-RFZPGFLSSA-N 0 0 249.292 -1.922 10 30 endogenous,in-man BAEERN N#CCN(CC#N)C(=O)c1nc(N)n[nH]1 ZINC000055164175 181040516 /nfs/dbraw/zinc/04/05/16/181040516.db2.gz LTXJVTKZRWWQML-UHFFFAOYSA-N 0 0 205.181 -1.124 10 30 BAEERN C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000056634881 574415291 /nfs/dbraw/zinc/41/52/91/574415291.db2.gz WYVKPHCYMTWUCW-LMVFSUKVSA-N 0 0 222.266 -1.806 10 30 endogenous,in-man BAEERN OC[C@@H]1O[C@H](OCCS)[C@H](O)[C@H](O)[C@@H]1O ZINC000056635283 183132390 /nfs/dbraw/zinc/13/23/90/183132390.db2.gz HUYFGRHVKQZODJ-WCMLQCRESA-N 0 0 240.277 -2.267 10 30 BAEERN OC[C@@H]1O[C@@H](OCCS)[C@H](O)[C@H](O)[C@@H]1O ZINC000056635285 371673819 /nfs/dbraw/zinc/67/38/19/371673819.db2.gz HUYFGRHVKQZODJ-SLBCVNJHSA-N 0 0 240.277 -2.267 10 30 BAEERN C=CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O ZINC000059106303 343705462 /nfs/dbraw/zinc/70/54/62/343705462.db2.gz YQUWEXFYFCGYRA-YWIQKCBGSA-N 0 0 234.204 -2.642 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](C)O ZINC000059581988 372200774 /nfs/dbraw/zinc/20/07/74/372200774.db2.gz CZRYIXLKTDHMMY-IHBLQFBFSA-N 0 0 205.210 -2.207 10 30 BAEERN CS(=O)(=O)O[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000059933231 349259816 /nfs/dbraw/zinc/25/98/16/349259816.db2.gz OVXKTWMUCRETTD-ZCFIWIBFSA-N 0 0 243.306 -1.004 10 30 BAEERN N#Cc1ccnc(N(CC(N)=O)CC(N)=O)c1 ZINC000061808887 181155312 /nfs/dbraw/zinc/15/53/12/181155312.db2.gz AIPIJQUMNHEKHN-UHFFFAOYSA-N 0 0 233.231 -1.270 10 30 BAEERN N#Cc1ncn(-c2cncc3nnnn32)n1 ZINC000061843129 181176025 /nfs/dbraw/zinc/17/60/25/181176025.db2.gz GFSOAHBLUJXENQ-UHFFFAOYSA-N 0 0 213.164 -1.028 10 30 BAEERN NC(=O)c1cc(-n2cnc(/C(N)=N/O)n2)ccn1 ZINC000061843753 181287505 /nfs/dbraw/zinc/28/75/05/181287505.db2.gz AHFBDDIEAOHQOB-UHFFFAOYSA-N 0 0 247.218 -1.144 10 30 BAEERN CCn1ccnc(-n2cnc(/C(N)=N/O)n2)c1=O ZINC000061843770 172210278 /nfs/dbraw/zinc/21/02/78/172210278.db2.gz GVVIDSRWTFASOI-UHFFFAOYSA-N 0 0 249.234 -1.062 10 30 BAEERN N/C(=N/O)c1ncn(-c2cncc3nnnn32)n1 ZINC000061843789 181180105 /nfs/dbraw/zinc/18/01/05/181180105.db2.gz INRDEQIXECLUCB-UHFFFAOYSA-N 0 0 246.194 -1.806 10 30 BAEERN NC(=O)CNC(=O)c1ccc(C#CCO)cn1 ZINC000061860557 181235278 /nfs/dbraw/zinc/23/52/78/181235278.db2.gz WSAPKEUSOOSKTJ-UHFFFAOYSA-N 0 0 233.227 -1.360 10 30 BAEERN N#C[C@H]1CCC[C@@H]1NC(=O)CNC(=O)C[NH3+] ZINC000061890700 181069068 /nfs/dbraw/zinc/06/90/68/181069068.db2.gz HZVVSEYOKFVDRZ-SFYZADRCSA-N 0 0 224.264 -1.130 10 30 BAEERN CS(=O)(=O)N1CCN(/C(N)=N/O)CC1 ZINC000062085344 346200767 /nfs/dbraw/zinc/20/07/67/346200767.db2.gz UDSVPHAAULINLC-UHFFFAOYSA-N 0 0 222.270 -1.733 10 30 BAEERN CS(=O)(=O)N1CCN(CC=O)CC1 ZINC000062085346 346200777 /nfs/dbraw/zinc/20/07/77/346200777.db2.gz FRSUKVOONMMJBR-UHFFFAOYSA-N 0 0 206.267 -1.238 10 30 BAEERN CN[C@@H](C#N)CN1CCN(S(C)(=O)=O)CC1 ZINC000062085980 173411054 /nfs/dbraw/zinc/41/10/54/173411054.db2.gz QGLFPMNHWBNMSX-VIFPVBQESA-N 0 0 246.336 -1.325 10 30 BAEERN N#C[C@@H](N)CCN1CCS(=O)(=O)CC1 ZINC000062435090 181055291 /nfs/dbraw/zinc/05/52/91/181055291.db2.gz DKGHDNOWYMLRSF-QMMMGPOBSA-N 0 0 217.294 -1.042 10 30 BAEERN N#C[C@H](N)CCN1CCS(=O)(=O)CC1 ZINC000062435094 181064619 /nfs/dbraw/zinc/06/46/19/181064619.db2.gz DKGHDNOWYMLRSF-MRVPVSSYSA-N 0 0 217.294 -1.042 10 30 BAEERN C#CCN[C@]1(C(=O)[O-])CCS(=O)(=O)C1 ZINC000062963212 353575715 /nfs/dbraw/zinc/57/57/15/353575715.db2.gz OFXIOSHRSUEJKY-MRVPVSSYSA-N 0 0 217.246 -1.149 10 30 BAEERN C#CCN[C@@]1(C(=O)[O-])CCS(=O)(=O)C1 ZINC000062963213 353575794 /nfs/dbraw/zinc/57/57/94/353575794.db2.gz OFXIOSHRSUEJKY-QMMMGPOBSA-N 0 0 217.246 -1.149 10 30 BAEERN Nc1[nH+]c(/C(=N/[O-])C(=O)NCC(O)O)cs1 ZINC000065734318 386663757 /nfs/dbraw/zinc/66/37/57/386663757.db2.gz VRXTXNVEOQTWAG-WZUFQYTHSA-N 0 0 246.248 -1.670 10 30 in-vitro BAEERN OC[C@@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@@H]1O ZINC000065743210 361907524 /nfs/dbraw/zinc/90/75/24/361907524.db2.gz HUYFGRHVKQZODJ-BZCSJUTBSA-N 0 0 240.277 -2.267 10 30 BAEERN OC[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@@H]1O ZINC000065743211 527624086 /nfs/dbraw/zinc/62/40/86/527624086.db2.gz HUYFGRHVKQZODJ-JAJWTYFOSA-N 0 0 240.277 -2.267 10 30 BAEERN C/C(=N\O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1 ZINC000068199892 187274832 /nfs/dbraw/zinc/27/48/32/187274832.db2.gz AMXVYJYMZLDINS-RSWLNLDNSA-N 0 0 245.235 -1.645 10 30 BAEERN N/C(=N\O)N[C@H]1CCCS(=O)(=O)C1 ZINC000068942125 373094081 /nfs/dbraw/zinc/09/40/81/373094081.db2.gz XMOFSTRURVMLBR-YFKPBYRVSA-N 0 0 207.255 -1.143 10 30 BAEERN N/C(=N\O)N[C@@H]1CCCS(=O)(=O)C1 ZINC000068942126 373094980 /nfs/dbraw/zinc/09/49/80/373094980.db2.gz XMOFSTRURVMLBR-RXMQYKEDSA-N 0 0 207.255 -1.143 10 30 BAEERN N#C[C@H]1CC(=O)N(CCS(N)(=O)=O)C1 ZINC000070051610 374113952 /nfs/dbraw/zinc/11/39/52/374113952.db2.gz ZCIXXPDHBJNYKO-ZCFIWIBFSA-N 0 0 217.250 -1.353 10 30 BAEERN N#C[C@@H]1CC(=O)N(CCS(N)(=O)=O)C1 ZINC000070051612 374113635 /nfs/dbraw/zinc/11/36/35/374113635.db2.gz ZCIXXPDHBJNYKO-LURJTMIESA-N 0 0 217.250 -1.353 10 30 BAEERN N/C(CNC1CCS(=O)(=O)CC1)=N\O ZINC000070605714 361614192 /nfs/dbraw/zinc/61/41/92/361614192.db2.gz JPEFDYNYENHSDT-UHFFFAOYSA-N 0 0 221.282 -1.100 10 30 BAEERN NC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000077312911 181323028 /nfs/dbraw/zinc/32/30/28/181323028.db2.gz KSNSQOVBNYYHLW-KKQCNMDGSA-N 0 0 234.212 -3.592 10 30 in-vitro BAEERN CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S ZINC000083291225 368757976 /nfs/dbraw/zinc/75/79/76/368757976.db2.gz VHSKYAXEXJLKPC-VEIUFWFVSA-N 0 0 210.251 -1.630 10 30 BAEERN C[C@H](O)[C@@H](O)[C@@](C)(O)[C@](C)(O)[C@@](C)(O)C=O ZINC000083293754 525831857 /nfs/dbraw/zinc/83/18/57/525831857.db2.gz DSAKBVMOWYDGMT-SQXHDICFSA-N 0 0 236.264 -1.820 10 30 BAEERN C[C@@H](O)[C@@H](O)[C@@](C)(O)[C@](C)(O)[C@@](C)(O)C=O ZINC000083293755 525848617 /nfs/dbraw/zinc/84/86/17/525848617.db2.gz DSAKBVMOWYDGMT-HOTMZDKISA-N 0 0 236.264 -1.820 10 30 BAEERN C#CCNC(=O)CSC[C@H](O)CO ZINC000086660076 643637117 /nfs/dbraw/zinc/63/71/17/643637117.db2.gz MDEWGUHVKDYKMY-SSDOTTSWSA-N 0 0 203.263 -1.178 10 30 BAEERN C#CCNC(=O)CN1CCO[C@H](CO)C1 ZINC000086831536 643640934 /nfs/dbraw/zinc/64/09/34/643640934.db2.gz APXGFMXOBASJML-VIFPVBQESA-N 0 0 212.249 -1.571 10 30 BAEERN C#CCNC(=O)[C@H](C)N1CCO[C@H](CO)C1 ZINC000086831618 188098115 /nfs/dbraw/zinc/09/81/15/188098115.db2.gz PQLGBBLQXWIQLC-UWVGGRQHSA-N 0 0 226.276 -1.183 10 30 BAEERN C#CCNC(=O)[C@@H](C)N1CCO[C@H](CO)C1 ZINC000086831619 187243580 /nfs/dbraw/zinc/24/35/80/187243580.db2.gz PQLGBBLQXWIQLC-ZJUUUORDSA-N 0 0 226.276 -1.183 10 30 BAEERN C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000090628298 368989501 /nfs/dbraw/zinc/98/95/01/368989501.db2.gz DSKUDOWHGLWCBQ-XGQMLPDNSA-N 0 0 218.205 -2.564 10 30 BAEERN C#CCOCCC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091779437 360129091 /nfs/dbraw/zinc/12/90/91/360129091.db2.gz DANQILWXVIJPHS-SECBINFHSA-N 0 0 240.259 -1.261 10 30 BAEERN C#CCOCCC(=O)N1CCOC[C@H]1C(N)=O ZINC000091779439 135565480 /nfs/dbraw/zinc/56/54/80/135565480.db2.gz DANQILWXVIJPHS-VIFPVBQESA-N 0 0 240.259 -1.261 10 30 BAEERN C#CCNC(=O)CN1CCOC[C@@H]1C(N)=O ZINC000092230765 642437098 /nfs/dbraw/zinc/43/70/98/642437098.db2.gz LIQFIATXDUKKCV-MRVPVSSYSA-N 0 0 225.248 -2.078 10 30 BAEERN C#CCNC(=O)CN1CCOC[C@H]1C(N)=O ZINC000092230767 642436627 /nfs/dbraw/zinc/43/66/27/642436627.db2.gz LIQFIATXDUKKCV-QMMMGPOBSA-N 0 0 225.248 -2.078 10 30 BAEERN OC[C@H]1O[C@H](OCCS)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095921636 527624359 /nfs/dbraw/zinc/62/43/59/527624359.db2.gz HUYFGRHVKQZODJ-CBQIKETKSA-N 0 0 240.277 -2.267 10 30 BAEERN [NH3+][C@@H](CC(=O)C1=CC=CC[C@]1([NH3+])O)C(=O)[O-] ZINC000095936431 384414956 /nfs/dbraw/zinc/41/49/56/384414956.db2.gz YETMYMRNRAKMGJ-XVKPBYJWSA-N 0 0 226.232 -1.109 10 30 BAEERN [NH3+][C@@H](CC(=O)C1=CC=CC[C@@]1([NH3+])O)C(=O)[O-] ZINC000095936432 384414066 /nfs/dbraw/zinc/41/40/66/384414066.db2.gz YETMYMRNRAKMGJ-OIBJUYFYSA-N 0 0 226.232 -1.109 10 30 BAEERN CC(=O)NC[C@H]1N[C@@H](CC#N)[C@@H](O)[C@H]1O ZINC000096331725 384453941 /nfs/dbraw/zinc/45/39/41/384453941.db2.gz QGCAKJXKXSRUJY-KDXUFGMBSA-N 0 0 213.237 -1.902 10 30 BAEERN C#CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000097973442 344041997 /nfs/dbraw/zinc/04/19/97/344041997.db2.gz DSKUDOWHGLWCBQ-OFPUPOEVSA-N 0 0 218.205 -2.564 10 30 BAEERN C#CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000097973443 344042094 /nfs/dbraw/zinc/04/20/94/344042094.db2.gz DSKUDOWHGLWCBQ-VRGHQRLXSA-N 0 0 218.205 -2.564 10 30 BAEERN C=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)OC1=O ZINC000098087568 187581815 /nfs/dbraw/zinc/58/18/15/187581815.db2.gz UMKGNATWHHYUEM-GOFVFXDOSA-N 0 0 248.231 -2.706 10 30 BAEERN C=C1C[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)OC1=O ZINC000098087569 188050473 /nfs/dbraw/zinc/05/04/73/188050473.db2.gz UMKGNATWHHYUEM-QKCLAQEOSA-N 0 0 248.231 -2.706 10 30 BAEERN C=C1C[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)OC1=O ZINC000098087570 187362714 /nfs/dbraw/zinc/36/27/14/187362714.db2.gz UMKGNATWHHYUEM-JGKVKWKGSA-N 0 0 248.231 -2.706 10 30 BAEERN C=C1C[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)OC1=O ZINC000098087571 188406525 /nfs/dbraw/zinc/40/65/25/188406525.db2.gz UMKGNATWHHYUEM-ANZWQOBJSA-N 0 0 248.231 -2.706 10 30 BAEERN COS(=O)(=O)CS(=O)(=O)OC ZINC000100419609 523309077 /nfs/dbraw/zinc/30/90/77/523309077.db2.gz WHBMWHKJXUBZFV-UHFFFAOYSA-N 0 0 204.225 -1.104 10 30 BAEERN CSCCC1=C([O-])C(C(N)=O)C(N)=[NH+]1 ZINC000100642664 175508547 /nfs/dbraw/zinc/50/85/47/175508547.db2.gz WCLTWEFSRNQEBI-SCSAIBSYSA-N 0 0 215.278 -1.064 10 30 BAEERN CSCCC1=C([O-])C(C(N)=O)C(N)=[NH+]1 ZINC000100642667 175504817 /nfs/dbraw/zinc/50/48/17/175504817.db2.gz WCLTWEFSRNQEBI-BYPYZUCNSA-N 0 0 215.278 -1.064 10 30 BAEERN NC(=O)C1C(N)=[NH+]C(Cc2c[nH]cn2)=C1[O-] ZINC000100642675 181215309 /nfs/dbraw/zinc/21/53/09/181215309.db2.gz RPKOHRPUHSXWOE-RXMQYKEDSA-N 0 0 221.220 -1.851 10 30 BAEERN NC(=O)C1C(N)=[NH+]C(Cc2c[nH]cn2)=C1[O-] ZINC000100642676 181214817 /nfs/dbraw/zinc/21/48/17/181214817.db2.gz RPKOHRPUHSXWOE-YFKPBYRVSA-N 0 0 221.220 -1.851 10 30 BAEERN CC(=O)N[C@H]1/C(=N\O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000103524664 384778987 /nfs/dbraw/zinc/77/89/87/384778987.db2.gz NJBKCLCEXIDHDR-MXNBCVNWSA-N 0 0 234.208 -2.608 10 30 in-vitro BAEERN CC(=O)N[C@@H]1/C(=N/O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000103645575 187291868 /nfs/dbraw/zinc/29/18/68/187291868.db2.gz NJBKCLCEXIDHDR-RGBJXAQDSA-N 0 0 234.208 -2.608 10 30 BAEERN CCN[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000103696620 170161112 /nfs/dbraw/zinc/16/11/12/170161112.db2.gz BIXCZKNSCJNZBL-OOJXKGFFSA-N 0 0 207.226 -2.762 10 30 BAEERN NC(=O)CNC(=O)c1ccc(/C(N)=N/O)cn1 ZINC000104229161 181235126 /nfs/dbraw/zinc/23/51/26/181235126.db2.gz LLCXYKFOYROKRD-UHFFFAOYSA-N 0 0 237.219 -1.609 10 30 BAEERN C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000106382896 368304181 /nfs/dbraw/zinc/30/41/81/368304181.db2.gz OAMMFSMFVAEFOI-CHWFTXMASA-N 0 0 249.226 -1.652 10 30 BAEERN C#CCN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110433378 588665973 /nfs/dbraw/zinc/66/59/73/588665973.db2.gz LPWRUYNLSVGNJP-SNVBAGLBSA-N 0 0 235.287 -1.100 10 30 BAEERN C#CCN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110433384 588666175 /nfs/dbraw/zinc/66/61/75/588666175.db2.gz LPWRUYNLSVGNJP-JTQLQIEISA-N 0 0 235.287 -1.100 10 30 BAEERN N#CCN(CC#N)C(=O)[C@@H]1CNC(=O)C1 ZINC000111325138 384609327 /nfs/dbraw/zinc/60/93/27/384609327.db2.gz JGWZYKFFQMFHSO-ZETCQYMHSA-N 0 0 206.205 -1.002 10 30 BAEERN N#CCN(CC#N)C(=O)[C@H]1CNC(=O)C1 ZINC000111325139 384607132 /nfs/dbraw/zinc/60/71/32/384607132.db2.gz JGWZYKFFQMFHSO-SSDOTTSWSA-N 0 0 206.205 -1.002 10 30 BAEERN C#CCN1CCN(C(=O)[C@@H](C)NC(N)=O)CC1 ZINC000112921185 588820796 /nfs/dbraw/zinc/82/07/96/588820796.db2.gz CUEZMHGKZBUZSF-SECBINFHSA-N 0 0 238.291 -1.179 10 30 BAEERN N#C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000113196244 135230861 /nfs/dbraw/zinc/23/08/61/135230861.db2.gz GSUGWJNGRCPRBQ-HTQZYQBOSA-N 0 0 223.232 -1.127 10 30 BAEERN N#C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000113196247 135230765 /nfs/dbraw/zinc/23/07/65/135230765.db2.gz GSUGWJNGRCPRBQ-SFYZADRCSA-N 0 0 223.232 -1.127 10 30 BAEERN N#C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000113196249 135230717 /nfs/dbraw/zinc/23/07/17/135230717.db2.gz GSUGWJNGRCPRBQ-JGVFFNPUSA-N 0 0 223.232 -1.127 10 30 BAEERN N#C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000113196251 135230564 /nfs/dbraw/zinc/23/05/64/135230564.db2.gz GSUGWJNGRCPRBQ-YUMQZZPRSA-N 0 0 223.232 -1.127 10 30 BAEERN O=c1[nH]c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1 ZINC000114578851 360456998 /nfs/dbraw/zinc/45/69/98/360456998.db2.gz WFCOXVISFBRIKN-PHDIDXHHSA-N 0 0 241.203 -2.504 10 30 BAEERN O=c1[nH]c(=O)n(C[C@H]2CO2)c(=O)n1C[C@@H]1CO1 ZINC000114578853 368944657 /nfs/dbraw/zinc/94/46/57/368944657.db2.gz WFCOXVISFBRIKN-OLQVQODUSA-N 0 0 241.203 -2.504 10 30 BAEERN O=c1[nH]c(=O)n(C[C@H]2CO2)c(=O)n1C[C@H]1CO1 ZINC000114578855 368944502 /nfs/dbraw/zinc/94/45/02/368944502.db2.gz WFCOXVISFBRIKN-WDSKDSINSA-N 0 0 241.203 -2.504 10 30 BAEERN Nc1nc2[nH]nc(C#CCCO)c2c(=O)[nH]1 ZINC000114784756 368952572 /nfs/dbraw/zinc/95/25/72/368952572.db2.gz QGFLJLFTVOQWKL-UHFFFAOYSA-N 0 0 219.204 -1.038 10 30 BAEERN C=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000116198239 342921852 /nfs/dbraw/zinc/92/18/52/342921852.db2.gz JDPNGXUXFIFPNG-SYHAXYEDSA-N 0 0 204.222 -1.595 10 30 BAEERN CNC(=O)[C@@H]1COCCN1/C(N)=N/O ZINC000131335921 371591448 /nfs/dbraw/zinc/59/14/48/371591448.db2.gz YMBXLOOJTHOBQD-YFKPBYRVSA-N 0 0 202.214 -1.863 10 30 BAEERN CNC(=O)[C@H]1COCCN1/C(N)=N/O ZINC000131336108 371592940 /nfs/dbraw/zinc/59/29/40/371592940.db2.gz YMBXLOOJTHOBQD-RXMQYKEDSA-N 0 0 202.214 -1.863 10 30 BAEERN C#CC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000135347097 344206009 /nfs/dbraw/zinc/20/60/09/344206009.db2.gz HYCCQIXZIZYCNE-SSDOTTSWSA-N 0 0 201.247 -1.035 10 30 BAEERN C#CC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000135347119 344205753 /nfs/dbraw/zinc/20/57/53/344205753.db2.gz HYCCQIXZIZYCNE-ZETCQYMHSA-N 0 0 201.247 -1.035 10 30 BAEERN C=CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000136777491 345820125 /nfs/dbraw/zinc/82/01/25/345820125.db2.gz NIFLCEUASFWSRL-ZKKRXERASA-N 0 0 248.275 -1.231 10 30 BAEERN COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)OC ZINC000138775536 345786010 /nfs/dbraw/zinc/78/60/10/345786010.db2.gz OJBVKTGJVJESJJ-ULAWRXDQSA-N 0 0 208.210 -2.071 10 30 BAEERN CC(=O)N[C@@H]1/C(=N\O)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000140400164 369124277 /nfs/dbraw/zinc/12/42/77/369124277.db2.gz NJBKCLCEXIDHDR-GHUYDYJWSA-N 0 0 234.208 -2.608 10 30 BAEERN C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](OC)[C@H]1O ZINC000141172995 345859081 /nfs/dbraw/zinc/85/90/81/345859081.db2.gz JUQGZDQHBMDAKB-ZJDVBMNYSA-N 0 0 234.248 -1.357 10 30 BAEERN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1S ZINC000143807168 345912963 /nfs/dbraw/zinc/91/29/63/345912963.db2.gz VCMPRRSCFNIDNS-RLMOJYMMSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@@H]1[C@H](S)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000143807383 344333769 /nfs/dbraw/zinc/33/37/69/344333769.db2.gz VCMPRRSCFNIDNS-OMKQZNDVSA-N 0 0 237.277 -2.140 10 30 BAEERN CS(=O)(=O)OC1CN(S(C)(=O)=O)C1 ZINC000145290915 345933997 /nfs/dbraw/zinc/93/39/97/345933997.db2.gz HEECNCBIWFYAQC-UHFFFAOYSA-N 0 0 229.279 -1.394 10 30 BAEERN CS(=O)(=O)OC[C@@H]1COS(=O)(=O)O1 ZINC000145656881 345940371 /nfs/dbraw/zinc/94/03/71/345940371.db2.gz VSKCGJBMHRNFCZ-SCSAIBSYSA-N 0 0 232.235 -1.377 10 30 BAEERN CS(=O)(=O)OC[C@H]1COS(=O)(=O)O1 ZINC000145657076 345940300 /nfs/dbraw/zinc/94/03/00/345940300.db2.gz VSKCGJBMHRNFCZ-BYPYZUCNSA-N 0 0 232.235 -1.377 10 30 BAEERN Nc1ncc(C#CC[C@H](O)CO)c(=O)[nH]1 ZINC000146398334 342769428 /nfs/dbraw/zinc/76/94/28/342769428.db2.gz PJJFOLVHYIBTPR-ZETCQYMHSA-N 0 0 209.205 -1.553 10 30 BAEERN CS(=O)(=O)O[C@H]1CCN(S(C)(=O)=O)C1 ZINC000147275665 346492375 /nfs/dbraw/zinc/49/23/75/346492375.db2.gz OVXKTWMUCRETTD-LURJTMIESA-N 0 0 243.306 -1.004 10 30 BAEERN C=CCOC(=O)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000149877876 347543262 /nfs/dbraw/zinc/54/32/62/347543262.db2.gz HYPHSXHTCHCXAT-HNEXDWKRSA-N 0 0 234.204 -2.485 10 30 BAEERN COC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O ZINC000149921427 368413277 /nfs/dbraw/zinc/41/32/77/368413277.db2.gz UNSKAUSCLTVFGO-FSIIMWSLSA-N 0 0 208.166 -3.198 10 30 BAEERN C[C@@H](/C(N)=N\O)N1CCOC[C@@H]1CO ZINC000159097708 347028943 /nfs/dbraw/zinc/02/89/43/347028943.db2.gz AFDMYTRAIKHKTE-BQBZGAKWSA-N 0 0 203.242 -1.186 10 30 BAEERN C[C@H](/C(N)=N\O)N1CCOC[C@@H]1CO ZINC000159097849 347028298 /nfs/dbraw/zinc/02/82/98/347028298.db2.gz AFDMYTRAIKHKTE-RQJHMYQMSA-N 0 0 203.242 -1.186 10 30 BAEERN C#CCNC(=O)CN1CCOC[C@@H]1CO ZINC000159230881 641673066 /nfs/dbraw/zinc/67/30/66/641673066.db2.gz CEILPQMMAHSWLO-VIFPVBQESA-N 0 0 212.249 -1.571 10 30 BAEERN C=CCNC(=O)CN1CCOC[C@@H]1CO ZINC000159268632 488018021 /nfs/dbraw/zinc/01/80/21/488018021.db2.gz LJSMFKFZDRJHPV-VIFPVBQESA-N 0 0 214.265 -1.018 10 30 BAEERN C#CCNC(=O)[C@H](C)N1CCOC[C@@H]1CO ZINC000159299570 641675661 /nfs/dbraw/zinc/67/56/61/641675661.db2.gz JGQZLRSEOCCKMQ-UWVGGRQHSA-N 0 0 226.276 -1.183 10 30 BAEERN C#CCNC(=O)[C@@H](C)N1CCOC[C@@H]1CO ZINC000159299717 632514671 /nfs/dbraw/zinc/51/46/71/632514671.db2.gz JGQZLRSEOCCKMQ-ZJUUUORDSA-N 0 0 226.276 -1.183 10 30 BAEERN CNC(=O)[C@@H]1COCCN1C(=O)CS ZINC000160520174 357030694 /nfs/dbraw/zinc/03/06/94/357030694.db2.gz HCIFVNGUJZJQFE-LURJTMIESA-N 0 0 218.278 -1.110 10 30 BAEERN CNC(=O)[C@H]1COCCN1C(=O)CS ZINC000160520291 357030842 /nfs/dbraw/zinc/03/08/42/357030842.db2.gz HCIFVNGUJZJQFE-ZCFIWIBFSA-N 0 0 218.278 -1.110 10 30 BAEERN CC#CCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000160563856 387289130 /nfs/dbraw/zinc/28/91/30/387289130.db2.gz XOPPOQXOMVDDOF-HTQZYQBOSA-N 0 0 203.263 -1.243 10 30 BAEERN CC#CCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000160563988 387288852 /nfs/dbraw/zinc/28/88/52/387288852.db2.gz XOPPOQXOMVDDOF-JGVFFNPUSA-N 0 0 203.263 -1.243 10 30 BAEERN CNS(=O)(=O)N1CCNC[C@@H]1C#N ZINC000160918026 359021994 /nfs/dbraw/zinc/02/19/94/359021994.db2.gz AQRMZIBXJPXBSK-LURJTMIESA-N 0 0 204.255 -1.752 10 30 BAEERN CNS(=O)(=O)N1CCNC[C@H]1C#N ZINC000160918176 359022008 /nfs/dbraw/zinc/02/20/08/359022008.db2.gz AQRMZIBXJPXBSK-ZCFIWIBFSA-N 0 0 204.255 -1.752 10 30 BAEERN CNS(=O)(=O)N1CCC[C@@H]1/C(N)=N/O ZINC000161008884 359713963 /nfs/dbraw/zinc/71/39/63/359713963.db2.gz KCLZAAMGKQMARV-RXMQYKEDSA-N 0 0 222.270 -1.339 10 30 BAEERN CNS(=O)(=O)N1CCC[C@H]1/C(N)=N/O ZINC000161009018 359716153 /nfs/dbraw/zinc/71/61/53/359716153.db2.gz KCLZAAMGKQMARV-YFKPBYRVSA-N 0 0 222.270 -1.339 10 30 BAEERN C#C[C@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000166694299 344963501 /nfs/dbraw/zinc/96/35/01/344963501.db2.gz OYZGONYEODYFOU-RNJXMRFFSA-N 0 0 203.263 -1.244 10 30 BAEERN C#C[C@H](C)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000166694459 344963686 /nfs/dbraw/zinc/96/36/86/344963686.db2.gz OYZGONYEODYFOU-FXQIFTODSA-N 0 0 203.263 -1.244 10 30 BAEERN C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000167031974 344710678 /nfs/dbraw/zinc/71/06/78/344710678.db2.gz DSKUDOWHGLWCBQ-ZEBDFXRSSA-N 0 0 218.205 -2.564 10 30 BAEERN O=S1(=O)CCS(=O)(=O)OCO1 ZINC000167328654 346704993 /nfs/dbraw/zinc/70/49/93/346704993.db2.gz WJFJECOBQUNYRJ-UHFFFAOYSA-N 0 0 202.209 -1.350 10 30 BAEERN N#C[C@@]1([C@H](O)C=O)CCS(=O)(=O)C1 ZINC000167501584 346255698 /nfs/dbraw/zinc/25/56/98/346255698.db2.gz QRJCNUSWDBTBLP-RQJHMYQMSA-N 0 0 203.219 -1.125 10 30 BAEERN N#C[C@]1([C@@H](O)C=O)CCS(=O)(=O)C1 ZINC000167501695 346255723 /nfs/dbraw/zinc/25/57/23/346255723.db2.gz QRJCNUSWDBTBLP-NKWVEPMBSA-N 0 0 203.219 -1.125 10 30 BAEERN N#C[C@@]1([C@@H](O)C=O)CCS(=O)(=O)C1 ZINC000167501799 346256600 /nfs/dbraw/zinc/25/66/00/346256600.db2.gz QRJCNUSWDBTBLP-BQBZGAKWSA-N 0 0 203.219 -1.125 10 30 BAEERN N/C(=N\O)[C@H]1CCCN1S(N)(=O)=O ZINC000167558570 346277119 /nfs/dbraw/zinc/27/71/19/346277119.db2.gz PZPWTTARGDRQRC-SCSAIBSYSA-N 0 0 208.243 -1.599 10 30 BAEERN N/C(=N\O)[C@@H]1CCCN1S(N)(=O)=O ZINC000167558687 356234709 /nfs/dbraw/zinc/23/47/09/356234709.db2.gz PZPWTTARGDRQRC-BYPYZUCNSA-N 0 0 208.243 -1.599 10 30 BAEERN N/C(=N\O)[C@@H]1CCCCN1S(N)(=O)=O ZINC000167558821 346277248 /nfs/dbraw/zinc/27/72/48/346277248.db2.gz BVEOBTCINVDVSD-YFKPBYRVSA-N 0 0 222.270 -1.209 10 30 BAEERN N/C(=N\O)[C@H]1CCCCN1S(N)(=O)=O ZINC000167558930 356234535 /nfs/dbraw/zinc/23/45/35/356234535.db2.gz BVEOBTCINVDVSD-RXMQYKEDSA-N 0 0 222.270 -1.209 10 30 BAEERN N/C(=N\O)[C@@H]1CN(S(N)(=O)=O)CCO1 ZINC000167560687 346277147 /nfs/dbraw/zinc/27/71/47/346277147.db2.gz ALWHWSXNSVAYLI-BYPYZUCNSA-N 0 0 224.242 -2.363 10 30 BAEERN N/C(=N\O)[C@H]1CN(S(N)(=O)=O)CCO1 ZINC000167560807 346712010 /nfs/dbraw/zinc/71/20/10/346712010.db2.gz ALWHWSXNSVAYLI-SCSAIBSYSA-N 0 0 224.242 -2.363 10 30 BAEERN CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000169342018 188161238 /nfs/dbraw/zinc/16/12/38/188161238.db2.gz MBLBDJOUHNCFQT-DKXJUACHSA-N 0 0 221.209 -3.235 10 30 BAEERN C=CCNC(=O)CN1C[C@H](O)C[C@@H]1CO ZINC000179184227 366219316 /nfs/dbraw/zinc/21/93/16/366219316.db2.gz VETZACMAEOKYOV-RKDXNWHRSA-N 0 0 214.265 -1.284 10 30 BAEERN C=CCNC(=O)CN1C[C@@H](O)C[C@@H]1CO ZINC000179184242 366219452 /nfs/dbraw/zinc/21/94/52/366219452.db2.gz VETZACMAEOKYOV-BDAKNGLRSA-N 0 0 214.265 -1.284 10 30 BAEERN C=CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000197929402 348503140 /nfs/dbraw/zinc/50/31/40/348503140.db2.gz PWFYUSQMOZEDLN-SAVGLBRCSA-N 0 0 245.275 -1.451 10 30 BAEERN N=C(N)N1OC(=O)N(C(=N)N)OC1=O ZINC000205981658 343666116 /nfs/dbraw/zinc/66/61/16/343666116.db2.gz NBXLSWUUYKNZSJ-UHFFFAOYSA-N 0 0 202.130 -1.506 10 30 BAEERN C[C@@H](/C(N)=N/O)N1CCO[C@@H](CO)C1 ZINC000221125617 344681590 /nfs/dbraw/zinc/68/15/90/344681590.db2.gz RIFKKDVKZXQTSL-NKWVEPMBSA-N 0 0 203.242 -1.186 10 30 BAEERN C[C@H](/C(N)=N/O)N1CCO[C@@H](CO)C1 ZINC000221125672 350197917 /nfs/dbraw/zinc/19/79/17/350197917.db2.gz RIFKKDVKZXQTSL-RNFRBKRXSA-N 0 0 203.242 -1.186 10 30 BAEERN CC(=O)N(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000223704889 357017947 /nfs/dbraw/zinc/01/79/47/357017947.db2.gz XNGRTBJPTAUBTF-DWOUCZDBSA-N 0 0 237.208 -2.976 10 30 BAEERN COc1nc(NC(N)=[NH2+])c(OC)c(=O)[n-]1 ZINC000224571375 491097427 /nfs/dbraw/zinc/09/74/27/491097427.db2.gz DTNINAHQBNABLE-UHFFFAOYSA-N 0 0 213.197 -1.308 10 30 BAEERN C#CCNC(=O)[C@@H](C)N1CCO[C@@H](CO)C1 ZINC000226813767 385056581 /nfs/dbraw/zinc/05/65/81/385056581.db2.gz PQLGBBLQXWIQLC-NXEZZACHSA-N 0 0 226.276 -1.183 10 30 BAEERN C#CCNC(=O)[C@H](C)N1CCO[C@@H](CO)C1 ZINC000226813770 133479549 /nfs/dbraw/zinc/47/95/49/133479549.db2.gz PQLGBBLQXWIQLC-VHSXEESVSA-N 0 0 226.276 -1.183 10 30 BAEERN C[C@@H]1CS(=O)(=O)CCN1/C(N)=N/O ZINC000228858204 351442646 /nfs/dbraw/zinc/44/26/46/351442646.db2.gz QRLGHRMDSMFTON-RXMQYKEDSA-N 0 0 207.255 -1.191 10 30 BAEERN C[C@H]1CS(=O)(=O)CCN1/C(N)=N/O ZINC000228858216 345407808 /nfs/dbraw/zinc/40/78/08/345407808.db2.gz QRLGHRMDSMFTON-YFKPBYRVSA-N 0 0 207.255 -1.191 10 30 BAEERN CN1CC[C@@H](NS(=O)(=O)CC#N)C1=O ZINC000229786521 372194509 /nfs/dbraw/zinc/19/45/09/372194509.db2.gz IWVRLZLPYZUVOQ-ZCFIWIBFSA-N 0 0 217.250 -1.340 10 30 BAEERN CN1CC[C@H](NS(=O)(=O)CC#N)C1=O ZINC000229786524 372194102 /nfs/dbraw/zinc/19/41/02/372194102.db2.gz IWVRLZLPYZUVOQ-LURJTMIESA-N 0 0 217.250 -1.340 10 30 BAEERN C[C@@H](S)C(=O)N1CC(=O)NC(=O)C1 ZINC000235256891 343884207 /nfs/dbraw/zinc/88/42/07/343884207.db2.gz IQUPZBYVBLFQFH-SCSAIBSYSA-N 0 0 202.235 -1.210 10 30 BAEERN C[C@H](S)C(=O)N1CC(=O)NC(=O)C1 ZINC000235547812 344937634 /nfs/dbraw/zinc/93/76/34/344937634.db2.gz IQUPZBYVBLFQFH-BYPYZUCNSA-N 0 0 202.235 -1.210 10 30 BAEERN N/C(=[NH+]\O)N1CCCS(=O)(=O)CC1 ZINC000236215369 350732192 /nfs/dbraw/zinc/73/21/92/350732192.db2.gz KZTFNKFTGIKVGZ-UHFFFAOYSA-N 0 0 207.255 -1.189 10 30 BAEERN N#CCS(=O)(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000236424802 344377347 /nfs/dbraw/zinc/37/73/47/344377347.db2.gz ONGZWANFMJFVOW-LURJTMIESA-N 0 0 236.274 -1.260 10 30 BAEERN N#CCS(=O)(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000236424848 346239212 /nfs/dbraw/zinc/23/92/12/346239212.db2.gz ONGZWANFMJFVOW-ZCFIWIBFSA-N 0 0 236.274 -1.260 10 30 BAEERN C#CCCC(=O)NC(CO)(CO)CO ZINC000236485288 343097076 /nfs/dbraw/zinc/09/70/76/343097076.db2.gz JFOJNLAQBZYLPK-UHFFFAOYSA-N 0 0 201.222 -1.768 10 30 BAEERN O=C(CCS)N1CC(=O)NC(=O)C1 ZINC000236565781 344397958 /nfs/dbraw/zinc/39/79/58/344397958.db2.gz GQXUSGFFKGTCOL-UHFFFAOYSA-N 0 0 202.235 -1.209 10 30 BAEERN CC(=O)N[C@@H]1[C@@H](S)O[C@H](CO)[C@H](O)[C@H]1O ZINC000238052582 360543758 /nfs/dbraw/zinc/54/37/58/360543758.db2.gz VCMPRRSCFNIDNS-IMFYSGRJSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)[C@H]1O ZINC000238127906 360596110 /nfs/dbraw/zinc/59/61/10/360596110.db2.gz VCMPRRSCFNIDNS-QQGCVABSSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](C)O ZINC000238465044 361087504 /nfs/dbraw/zinc/08/75/04/361087504.db2.gz CZRYIXLKTDHMMY-GVYWOMJSSA-N 0 0 205.210 -2.207 10 30 BAEERN C=CCN1C[C@H]2C=NN[C@@]2(C(N)=O)C1=O ZINC000238549207 487667242 /nfs/dbraw/zinc/66/72/42/487667242.db2.gz JQJXQSMUJFLYSE-MUWHJKNJSA-N 0 0 208.221 -1.556 10 30 BAEERN C=CCN1C[C@@H]2C=NN[C@@]2(C(N)=O)C1=O ZINC000238549220 487667289 /nfs/dbraw/zinc/66/72/89/487667289.db2.gz JQJXQSMUJFLYSE-RCOVLWMOSA-N 0 0 208.221 -1.556 10 30 BAEERN C=CCN1C[C@H]2C=NN[C@]2(C(N)=O)C1=O ZINC000238572687 385256068 /nfs/dbraw/zinc/25/60/68/385256068.db2.gz JQJXQSMUJFLYSE-HZGVNTEJSA-N 0 0 208.221 -1.556 10 30 BAEERN C=CCN1C[C@@H]2C=NN[C@]2(C(N)=O)C1=O ZINC000238572700 385255564 /nfs/dbraw/zinc/25/55/64/385255564.db2.gz JQJXQSMUJFLYSE-IMTBSYHQSA-N 0 0 208.221 -1.556 10 30 BAEERN C[C@H](C#N)S(=O)(=O)N1CCOC[C@H]1N ZINC000251071639 362835946 /nfs/dbraw/zinc/83/59/46/362835946.db2.gz YRXKBQXQXUVNDK-RQJHMYQMSA-N 0 0 219.266 -1.155 10 30 BAEERN CN(CCC#N)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000252440143 363249544 /nfs/dbraw/zinc/24/95/44/363249544.db2.gz XMJHYAOLCUJGBK-HTQZYQBOSA-N 0 0 218.278 -1.010 10 30 BAEERN CN(CCC#N)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000252440144 363248933 /nfs/dbraw/zinc/24/89/33/363248933.db2.gz XMJHYAOLCUJGBK-JGVFFNPUSA-N 0 0 218.278 -1.010 10 30 BAEERN CN(CC#N)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000252440663 363249677 /nfs/dbraw/zinc/24/96/77/363249677.db2.gz IBEDOOWRUQRIQB-NKWVEPMBSA-N 0 0 204.251 -1.400 10 30 BAEERN CN(CC#N)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000252440664 363249631 /nfs/dbraw/zinc/24/96/31/363249631.db2.gz IBEDOOWRUQRIQB-RNFRBKRXSA-N 0 0 204.251 -1.400 10 30 BAEERN NC(=S)NN=C1CCS(=O)(=O)C1 ZINC000252664893 364755911 /nfs/dbraw/zinc/75/59/11/364755911.db2.gz SRZQYVCEVMVEDY-UHFFFAOYSA-N 0 0 207.280 -1.006 10 30 BAEERN C[C@@H](C(N)=NO)N1CCOC[C@H]1CO ZINC000253055264 368418102 /nfs/dbraw/zinc/41/81/02/368418102.db2.gz AFDMYTRAIKHKTE-NKWVEPMBSA-N 0 0 203.242 -1.186 10 30 BAEERN C[C@H](C(N)=NO)N1CCOC[C@H]1CO ZINC000253055265 368418482 /nfs/dbraw/zinc/41/84/82/368418482.db2.gz AFDMYTRAIKHKTE-RNFRBKRXSA-N 0 0 203.242 -1.186 10 30 BAEERN C#CCNC(=O)[C@@H](C)N1CCOC[C@H]1CO ZINC000253066572 644934367 /nfs/dbraw/zinc/93/43/67/644934367.db2.gz JGQZLRSEOCCKMQ-NXEZZACHSA-N 0 0 226.276 -1.183 10 30 BAEERN C#CCNC(=O)[C@H](C)N1CCOC[C@H]1CO ZINC000253066573 711775481 /nfs/dbraw/zinc/77/54/81/711775481.db2.gz JGQZLRSEOCCKMQ-VHSXEESVSA-N 0 0 226.276 -1.183 10 30 BAEERN C#C[C@H](C)N[C@H]1CS(=O)(=O)C[C@H]1O ZINC000253156573 368571965 /nfs/dbraw/zinc/57/19/65/368571965.db2.gz OYZGONYEODYFOU-BIIVOSGPSA-N 0 0 203.263 -1.244 10 30 BAEERN C#C[C@H](C)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000253156575 368571330 /nfs/dbraw/zinc/57/13/30/368571330.db2.gz OYZGONYEODYFOU-XLPZGREQSA-N 0 0 203.263 -1.244 10 30 BAEERN C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000253372208 368940869 /nfs/dbraw/zinc/94/08/69/368940869.db2.gz DSKUDOWHGLWCBQ-JGKVKWKGSA-N 0 0 218.205 -2.564 10 30 BAEERN C=CCOC(=O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000253373173 518976059 /nfs/dbraw/zinc/97/60/59/518976059.db2.gz HYPHSXHTCHCXAT-ZXVYDBTHSA-N 0 0 234.204 -2.485 10 30 BAEERN CCn1c(=O)c(=CN)sc1=C(C#N)C#N ZINC000255982711 172131129 /nfs/dbraw/zinc/13/11/29/172131129.db2.gz KDERGSUQJZJGIO-UHFFFAOYSA-N 0 0 220.257 -1.176 10 30 BAEERN O[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO1)[C@H](O)[C@@H]1CO1 ZINC000255986342 183228178 /nfs/dbraw/zinc/22/81/78/183228178.db2.gz LUCBFMMOZUJPIX-GEZZYBFTSA-N 0 0 236.220 -3.412 10 30 BAEERN O[C@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO1)[C@H](O)[C@@H]1CO1 ZINC000255986343 183228247 /nfs/dbraw/zinc/22/82/47/183228247.db2.gz LUCBFMMOZUJPIX-QUXVHNLFSA-N 0 0 236.220 -3.412 10 30 BAEERN C=C1C[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)OC1=O ZINC000256004620 259549027 /nfs/dbraw/zinc/54/90/27/259549027.db2.gz UMKGNATWHHYUEM-QKAWAISNSA-N 0 0 248.231 -2.706 10 30 BAEERN C=C1C[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)OC1=O ZINC000256004621 324191637 /nfs/dbraw/zinc/19/16/37/324191637.db2.gz UMKGNATWHHYUEM-XGQMLPDNSA-N 0 0 248.231 -2.706 10 30 BAEERN C=CCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O ZINC000256014054 135131175 /nfs/dbraw/zinc/13/11/75/135131175.db2.gz YQUWEXFYFCGYRA-LXGUWJNJSA-N 0 0 234.204 -2.642 10 30 BAEERN C=CCOC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O ZINC000256014055 135131123 /nfs/dbraw/zinc/13/11/23/135131123.db2.gz YQUWEXFYFCGYRA-RULNZFCNSA-N 0 0 234.204 -2.642 10 30 BAEERN C=CCOC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O ZINC000256014056 135131385 /nfs/dbraw/zinc/13/13/85/135131385.db2.gz YQUWEXFYFCGYRA-ULAWRXDQSA-N 0 0 234.204 -2.642 10 30 BAEERN C=CCOC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O ZINC000256014057 135131191 /nfs/dbraw/zinc/13/11/91/135131191.db2.gz YQUWEXFYFCGYRA-WCTZXXKLSA-N 0 0 234.204 -2.642 10 30 BAEERN C[C@@H](C#N)S(=O)(=O)N1C[C@@H](O)CO1 ZINC000306147734 371988850 /nfs/dbraw/zinc/98/88/50/371988850.db2.gz AWPVSXLFXIUUCK-NTSWFWBYSA-N 0 0 206.223 -1.164 10 30 BAEERN C[C@H](C#N)S(=O)(=O)N1C[C@@H](O)CO1 ZINC000306147739 371988592 /nfs/dbraw/zinc/98/85/92/371988592.db2.gz AWPVSXLFXIUUCK-PHDIDXHHSA-N 0 0 206.223 -1.164 10 30 BAEERN NC(=O)CNC(=O)C#CBr ZINC000306253376 359462434 /nfs/dbraw/zinc/46/24/34/359462434.db2.gz KTUNVMRBELPKNL-UHFFFAOYSA-N 0 0 205.011 -1.056 10 30 BAEERN N#CCS(=O)(=O)N1CCN(C=O)CC1 ZINC000306328902 359610011 /nfs/dbraw/zinc/61/00/11/359610011.db2.gz OBXFVMGQGQJZEY-UHFFFAOYSA-N 0 0 217.250 -1.386 10 30 BAEERN NC(=O)CONC(=O)C#CBr ZINC000306409106 359797578 /nfs/dbraw/zinc/79/75/78/359797578.db2.gz NRWAWSBZWXYONG-UHFFFAOYSA-N 0 0 221.010 -1.125 10 30 BAEERN CN1CN(S(=O)(=O)CC#N)CC1=O ZINC000306417043 359826104 /nfs/dbraw/zinc/82/61/04/359826104.db2.gz RNEIOQASWGOARM-UHFFFAOYSA-N 0 0 203.223 -1.429 10 30 BAEERN C[C@H]1[C@H](N/C(N)=N/O)CCS1(=O)=O ZINC000306477800 360125227 /nfs/dbraw/zinc/12/52/27/360125227.db2.gz AKRFHNWYFTUWMJ-CRCLSJGQSA-N 0 0 207.255 -1.145 10 30 BAEERN C[C@@H]1[C@H](N/C(N)=N/O)CCS1(=O)=O ZINC000306477802 360125415 /nfs/dbraw/zinc/12/54/15/360125415.db2.gz AKRFHNWYFTUWMJ-RFZPGFLSSA-N 0 0 207.255 -1.145 10 30 BAEERN C[C@@H]1[C@@H](N/C(N)=N/O)CCS1(=O)=O ZINC000306477804 360125083 /nfs/dbraw/zinc/12/50/83/360125083.db2.gz AKRFHNWYFTUWMJ-UHNVWZDZSA-N 0 0 207.255 -1.145 10 30 BAEERN C[C@H]1[C@@H](N/C(N)=N/O)CCS1(=O)=O ZINC000306477808 360124960 /nfs/dbraw/zinc/12/49/60/360124960.db2.gz AKRFHNWYFTUWMJ-WHFBIAKZSA-N 0 0 207.255 -1.145 10 30 BAEERN N/C(CC(=O)N[C@@H]1COC[C@H]1O)=N\O ZINC000306500379 360267481 /nfs/dbraw/zinc/26/74/81/360267481.db2.gz NILOCNOQILRFJD-RFZPGFLSSA-N 0 0 203.198 -2.001 10 30 BAEERN C[C@@H](S)C(=O)N1CC[C@](O)(C(N)=O)C1 ZINC000306500977 360296586 /nfs/dbraw/zinc/29/65/86/360296586.db2.gz QEXRXJNFZCBGHX-SVGQVSJJSA-N 0 0 218.278 -1.247 10 30 BAEERN C[C@H](S)C(=O)N1CC[C@@](O)(C(N)=O)C1 ZINC000306500978 360296659 /nfs/dbraw/zinc/29/66/59/360296659.db2.gz QEXRXJNFZCBGHX-XNCJUZBTSA-N 0 0 218.278 -1.247 10 30 BAEERN C[C@@H](S)C(=O)N1CC[C@@](O)(C(N)=O)C1 ZINC000306500979 360296212 /nfs/dbraw/zinc/29/62/12/360296212.db2.gz QEXRXJNFZCBGHX-XRGYYRRGSA-N 0 0 218.278 -1.247 10 30 BAEERN C[C@H](S)C(=O)N1CC[C@](O)(C(N)=O)C1 ZINC000306500980 360296487 /nfs/dbraw/zinc/29/64/87/360296487.db2.gz QEXRXJNFZCBGHX-YLWLKBPMSA-N 0 0 218.278 -1.247 10 30 BAEERN CN1CCN(S(N)(=O)=O)[C@@H](C#N)C1 ZINC000306572799 353026545 /nfs/dbraw/zinc/02/65/45/353026545.db2.gz PJYZKOILLVBHMC-LURJTMIESA-N 0 0 204.255 -1.671 10 30 BAEERN CN1CCN(S(N)(=O)=O)[C@H](C#N)C1 ZINC000306572800 360462069 /nfs/dbraw/zinc/46/20/69/360462069.db2.gz PJYZKOILLVBHMC-ZCFIWIBFSA-N 0 0 204.255 -1.671 10 30 BAEERN C#CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000306637774 344329290 /nfs/dbraw/zinc/32/92/90/344329290.db2.gz BVZDJWONINIPAQ-JTPBWFLFSA-N 0 0 202.206 -1.536 10 30 BAEERN CS(=O)(=O)N1CCC[C@@H]1C(=O)NO ZINC000306646673 372050830 /nfs/dbraw/zinc/05/08/30/372050830.db2.gz DAFFDRIFYIQZIN-RXMQYKEDSA-N 0 0 208.239 -1.084 10 30 BAEERN CS(=O)(=O)N1CCC[C@H]1C(=O)NO ZINC000306646674 372050182 /nfs/dbraw/zinc/05/01/82/372050182.db2.gz DAFFDRIFYIQZIN-YFKPBYRVSA-N 0 0 208.239 -1.084 10 30 BAEERN O=C(C#CBr)N1C[C@@H](O)[C@@H](O)C1 ZINC000306985930 351403212 /nfs/dbraw/zinc/40/32/12/351403212.db2.gz OEMYEYDOHOWRAF-OLQVQODUSA-N 0 0 234.049 -1.094 10 30 BAEERN O=C(C#CBr)N1C[C@@H](O)[C@H](O)C1 ZINC000306985931 351403237 /nfs/dbraw/zinc/40/32/37/351403237.db2.gz OEMYEYDOHOWRAF-PHDIDXHHSA-N 0 0 234.049 -1.094 10 30 BAEERN O=C(C#CBr)N1C[C@H](O)[C@@H](O)C1 ZINC000306985932 351403368 /nfs/dbraw/zinc/40/33/68/351403368.db2.gz OEMYEYDOHOWRAF-WDSKDSINSA-N 0 0 234.049 -1.094 10 30 BAEERN C[C@@H](C#N)S(=O)(=O)n1cnc(N)n1 ZINC000307010371 353049325 /nfs/dbraw/zinc/04/93/25/353049325.db2.gz JLNVLGIRCFOWPV-BYPYZUCNSA-N 0 0 201.211 -1.050 10 30 BAEERN O=C(C#CBr)NC[C@@H](O)CO ZINC000307138380 351494894 /nfs/dbraw/zinc/49/48/94/351494894.db2.gz ZLOZZFIWWGNFDR-RXMQYKEDSA-N 0 0 222.038 -1.188 10 30 BAEERN O=C(C#CBr)NC[C@H](O)CO ZINC000307138381 343910796 /nfs/dbraw/zinc/91/07/96/343910796.db2.gz ZLOZZFIWWGNFDR-YFKPBYRVSA-N 0 0 222.038 -1.188 10 30 BAEERN CN1CCN(S(N)(=O)=O)C[C@@H]1C#N ZINC000307283523 173091583 /nfs/dbraw/zinc/09/15/83/173091583.db2.gz KACPGNCPHLGXJN-LURJTMIESA-N 0 0 204.255 -1.671 10 30 BAEERN CN1CCN(S(N)(=O)=O)C[C@H]1C#N ZINC000307283524 173092441 /nfs/dbraw/zinc/09/24/41/173092441.db2.gz KACPGNCPHLGXJN-ZCFIWIBFSA-N 0 0 204.255 -1.671 10 30 BAEERN C#CC(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000307287482 351850731 /nfs/dbraw/zinc/85/07/31/351850731.db2.gz UUSGYPMUZIRGGT-LURJTMIESA-N 0 0 202.235 -1.491 10 30 BAEERN C#CC(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000307287483 351850749 /nfs/dbraw/zinc/85/07/49/351850749.db2.gz UUSGYPMUZIRGGT-ZCFIWIBFSA-N 0 0 202.235 -1.491 10 30 BAEERN CN1C[C@@H](NC(=O)C#CBr)C(=O)N1 ZINC000307329013 356697010 /nfs/dbraw/zinc/69/70/10/356697010.db2.gz KXJDXGBESYWTSF-RXMQYKEDSA-N 0 0 246.064 -1.196 10 30 BAEERN CN1C[C@H](NC(=O)C#CBr)C(=O)N1 ZINC000307329015 352027107 /nfs/dbraw/zinc/02/71/07/352027107.db2.gz KXJDXGBESYWTSF-YFKPBYRVSA-N 0 0 246.064 -1.196 10 30 BAEERN C#CCS(=O)(=O)N1CCNC(=O)C1 ZINC000307478357 343935470 /nfs/dbraw/zinc/93/54/70/343935470.db2.gz VZZMZKAGVTUNCS-UHFFFAOYSA-N 0 0 202.235 -1.619 10 30 BAEERN N/C(C[C@H]1CCN(S(N)(=O)=O)C1)=N\O ZINC000307543447 352645033 /nfs/dbraw/zinc/64/50/33/352645033.db2.gz RPNPFMMQAUTEJC-RXMQYKEDSA-N 0 0 222.270 -1.352 10 30 BAEERN N/C(C[C@@H]1CCN(S(N)(=O)=O)C1)=N\O ZINC000307543451 352645079 /nfs/dbraw/zinc/64/50/79/352645079.db2.gz RPNPFMMQAUTEJC-YFKPBYRVSA-N 0 0 222.270 -1.352 10 30 BAEERN O=C(C#CBr)N1CC(=O)NC(=O)C1 ZINC000307664121 384108492 /nfs/dbraw/zinc/10/84/92/384108492.db2.gz JVVMKZMHYJVOGU-UHFFFAOYSA-N 0 0 245.032 -1.173 10 30 BAEERN O=C(C#CBr)NC(CO)CO ZINC000307703757 353047378 /nfs/dbraw/zinc/04/73/78/353047378.db2.gz VXPYWQZFCPPQHC-UHFFFAOYSA-N 0 0 222.038 -1.188 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](C)O ZINC000308363006 355375098 /nfs/dbraw/zinc/37/50/98/355375098.db2.gz CZRYIXLKTDHMMY-JBBNEOJLSA-N 0 0 205.210 -2.207 10 30 BAEERN CCOC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O ZINC000308427508 347634789 /nfs/dbraw/zinc/63/47/89/347634789.db2.gz ACWWLSYGLVQNNU-VGRMVHKJSA-N 0 0 208.210 -2.335 10 30 BAEERN CN1CCN(S(=O)(=O)C2COC2)C[C@H]1C#N ZINC000330210101 133997872 /nfs/dbraw/zinc/99/78/72/133997872.db2.gz ICODZKIDPWEDFZ-MRVPVSSYSA-N 0 0 245.304 -1.145 10 30 BAEERN CN1CCN(S(=O)(=O)C2COC2)C[C@@H]1C#N ZINC000330210148 133956526 /nfs/dbraw/zinc/95/65/26/133956526.db2.gz ICODZKIDPWEDFZ-QMMMGPOBSA-N 0 0 245.304 -1.145 10 30 BAEERN C=CCNC(=O)CNC(=O)[C@H]1CNC(=O)C1 ZINC000347886502 383875783 /nfs/dbraw/zinc/87/57/83/383875783.db2.gz HEFHVYDJNNZTJK-SSDOTTSWSA-N 0 0 225.248 -1.459 10 30 BAEERN C=CCNC(=O)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000347886504 383877151 /nfs/dbraw/zinc/87/71/51/383877151.db2.gz HEFHVYDJNNZTJK-ZETCQYMHSA-N 0 0 225.248 -1.459 10 30 BAEERN CO[C@@]1(C(=O)NCC#CCO)CCOC1 ZINC000352186981 536827702 /nfs/dbraw/zinc/82/77/02/536827702.db2.gz PHEOSMRMWAVHRU-JTQLQIEISA-N 0 0 213.233 -1.096 10 30 BAEERN CO[C@]1(C(=O)NCC#CCO)CCOC1 ZINC000352186982 134099774 /nfs/dbraw/zinc/09/97/74/134099774.db2.gz PHEOSMRMWAVHRU-SNVBAGLBSA-N 0 0 213.233 -1.096 10 30 BAEERN Cn1c2ncc(CC=O)n2c(=O)n(C)c1=O ZINC000383436841 352979530 /nfs/dbraw/zinc/97/95/30/352979530.db2.gz XORMSGALDVUQBP-UHFFFAOYSA-N 0 0 222.204 -1.527 10 30 BAEERN CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000575124468 365213136 /nfs/dbraw/zinc/21/31/36/365213136.db2.gz QLTCHMYAEJEXBT-DFTQBPQZSA-N 0 0 247.247 -1.895 10 30 BAEERN CN(C)C(N(C)C)=[n+]1[n-][n+](O)c2c1=CC=C[N-]2 ZINC000575418052 387026405 /nfs/dbraw/zinc/02/64/05/387026405.db2.gz UTIUYYWYPFDZPG-UHFFFAOYSA-N 0 0 237.287 -1.179 10 30 BAEERN CS(=O)(=O)OC1CS(=O)(=O)C1 ZINC000575442020 387138745 /nfs/dbraw/zinc/13/87/45/387138745.db2.gz IPVVNFKNEMBMRE-UHFFFAOYSA-N 0 0 200.237 -1.240 10 30 BAEERN CC#C[C@@](O)(C=O)[C@H](O)[C@H](O)[C@H](C)O ZINC000575448369 386706528 /nfs/dbraw/zinc/70/65/28/386706528.db2.gz DKRNQRUMMNGUMT-JQCXWYLXSA-N 0 0 202.206 -1.958 10 30 BAEERN CC(=O)N[C@@H]1C(=NO)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000575448401 386726635 /nfs/dbraw/zinc/72/66/35/386726635.db2.gz NJBKCLCEXIDHDR-VWDOSNQTSA-N 0 0 234.208 -2.608 10 30 BAEERN CC(=O)N[C@@H]1C(=NO)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000575448405 386725858 /nfs/dbraw/zinc/72/58/58/386725858.db2.gz NJBKCLCEXIDHDR-YTLHQDLWSA-N 0 0 234.208 -2.608 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CF ZINC000575448406 386726777 /nfs/dbraw/zinc/72/67/77/386726777.db2.gz OATMYUUBJXKWQB-KVPKETBZSA-N 0 0 223.200 -2.258 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CF ZINC000575448409 386726621 /nfs/dbraw/zinc/72/66/21/386726621.db2.gz OATMYUUBJXKWQB-NGJRWZKOSA-N 0 0 223.200 -2.258 10 30 BAEERN CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CF ZINC000575448410 386725929 /nfs/dbraw/zinc/72/59/29/386725929.db2.gz OATMYUUBJXKWQB-VGRMVHKJSA-N 0 0 223.200 -2.258 10 30 BAEERN C#C[C@@H](O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000575456818 387028973 /nfs/dbraw/zinc/02/89/73/387028973.db2.gz WYPRDZPRVUSLQV-HTQZYQBOSA-N 0 0 203.263 -1.243 10 30 BAEERN C#C[C@@H](O)C[C@H]1CS(=O)(=O)CCN1 ZINC000575456823 387029654 /nfs/dbraw/zinc/02/96/54/387029654.db2.gz WYPRDZPRVUSLQV-JGVFFNPUSA-N 0 0 203.263 -1.243 10 30 BAEERN C#C[C@H](O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000575456824 387029097 /nfs/dbraw/zinc/02/90/97/387029097.db2.gz WYPRDZPRVUSLQV-SFYZADRCSA-N 0 0 203.263 -1.243 10 30 BAEERN C#C[C@H](O)C[C@H]1CS(=O)(=O)CCN1 ZINC000575456850 388789787 /nfs/dbraw/zinc/78/97/87/388789787.db2.gz WYPRDZPRVUSLQV-YUMQZZPRSA-N 0 0 203.263 -1.243 10 30 BAEERN C#C[C@@]1(O)CCCN(S(N)(=O)=O)C1 ZINC000575456994 387030877 /nfs/dbraw/zinc/03/08/77/387030877.db2.gz YVOHSJJJAROBBO-SSDOTTSWSA-N 0 0 204.251 -1.350 10 30 BAEERN C#C[C@]1(O)CCCN(S(N)(=O)=O)C1 ZINC000575456995 387030853 /nfs/dbraw/zinc/03/08/53/387030853.db2.gz YVOHSJJJAROBBO-ZETCQYMHSA-N 0 0 204.251 -1.350 10 30 BAEERN C#CC[C@@]1(O)[C@@H](O)[C@@H](OC)O[C@H](CO)[C@@H]1O ZINC000584606546 358265970 /nfs/dbraw/zinc/26/59/70/358265970.db2.gz HJWCWGDGWROCHS-MBGOZMDMSA-N 0 0 232.232 -2.174 10 30 BAEERN C=CCO[C@@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@@H]1O ZINC000584606598 358266020 /nfs/dbraw/zinc/26/60/20/358266020.db2.gz JUQGZDQHBMDAKB-KGDYZURWSA-N 0 0 234.248 -1.357 10 30 BAEERN C=CCO[C@@H]1[C@@H](O)[C@H](OC)O[C@H](CO)[C@@H]1O ZINC000584606600 358265891 /nfs/dbraw/zinc/26/58/91/358265891.db2.gz JUQGZDQHBMDAKB-MQIGXGKASA-N 0 0 234.248 -1.357 10 30 BAEERN C#CCO[C@@H]1[C@@H](O)[C@H](OC)O[C@H](CO)[C@@H]1O ZINC000584606715 358266447 /nfs/dbraw/zinc/26/64/47/358266447.db2.gz YQVLUEUCKXCTOU-MQIGXGKASA-N 0 0 232.232 -1.910 10 30 BAEERN C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1OS(C)(=O)=O ZINC000584606995 358267211 /nfs/dbraw/zinc/26/72/11/358267211.db2.gz FTWMLRFVVOKIKA-YTLHQDLWSA-N 0 0 242.249 -2.208 10 30 BAEERN C=CCON1C[C@@H](O)[C@H](O)[C@@H](CO)C1 ZINC000584608957 358269802 /nfs/dbraw/zinc/26/98/02/358269802.db2.gz HLLQTYNJMRNYEZ-IWSPIJDZSA-N 0 0 203.238 -1.250 10 30 BAEERN CC#C[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584615780 358280282 /nfs/dbraw/zinc/28/02/82/358280282.db2.gz FVCKCPSCEKYBHM-KVEIKIFDSA-N 0 0 201.222 -2.575 10 30 BAEERN CC#C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584615781 358280385 /nfs/dbraw/zinc/28/03/85/358280385.db2.gz FVCKCPSCEKYBHM-SYHAXYEDSA-N 0 0 201.222 -2.575 10 30 BAEERN C#CCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000584620402 358287273 /nfs/dbraw/zinc/28/72/73/358287273.db2.gz LYCIVKHZSWRECA-KBDSZGMXSA-N 0 0 232.232 -2.174 10 30 BAEERN CC#CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000584621045 358288207 /nfs/dbraw/zinc/28/82/07/358288207.db2.gz KBDTUSRNQOKODW-QMGXLNLGSA-N 0 0 218.205 -2.216 10 30 BAEERN COCO[C@H]1C(=O)N(COC)[C@H]1C=O ZINC000584624862 398079542 /nfs/dbraw/zinc/07/95/42/398079542.db2.gz GBUYDHXTCDNATF-NKWVEPMBSA-N 0 0 203.194 -1.011 10 30 BAEERN C=C[C@@]1(O)[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O ZINC000584631474 358313542 /nfs/dbraw/zinc/31/35/42/358313542.db2.gz UZQDYTFXPQDVFO-CBQIKETKSA-N 0 0 206.194 -2.665 10 30 BAEERN C=C[C@]1(O)[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O ZINC000584631475 358313251 /nfs/dbraw/zinc/31/32/51/358313251.db2.gz UZQDYTFXPQDVFO-JAJWTYFOSA-N 0 0 206.194 -2.665 10 30 BAEERN CC(=O)N[C@@H]([C@@H](C)O)[C@@H](O)[C@H](F)C=O ZINC000584635681 358319992 /nfs/dbraw/zinc/31/99/92/358319992.db2.gz XRDMGTNGXOYFAF-GVYWOMJSSA-N 0 0 207.201 -1.230 10 30 BAEERN CC(=O)N[C@@H]([C@@H](C)O)[C@H](O)[C@@H](F)C=O ZINC000584635682 358319925 /nfs/dbraw/zinc/31/99/25/358319925.db2.gz XRDMGTNGXOYFAF-YDKYIBAVSA-N 0 0 207.201 -1.230 10 30 BAEERN C#CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584640990 358127021 /nfs/dbraw/zinc/12/70/21/358127021.db2.gz BVZDJWONINIPAQ-OFPUPOEVSA-N 0 0 202.206 -1.536 10 30 BAEERN C#CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584641781 358126628 /nfs/dbraw/zinc/12/66/28/358126628.db2.gz WPMZCQVCZYITET-ZEBDFXRSSA-N 0 0 234.273 -1.847 10 30 BAEERN CC(=O)N(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584643306 358328575 /nfs/dbraw/zinc/32/85/75/358328575.db2.gz XNGRTBJPTAUBTF-JAJWTYFOSA-N 0 0 237.208 -2.976 10 30 BAEERN N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000584651916 358307166 /nfs/dbraw/zinc/30/71/66/358307166.db2.gz JCLUSIUTVRQXRU-JBBNEOJLSA-N 0 0 226.192 -2.239 10 30 BAEERN CC(=O)ONc1cc(=O)n(C)c(=O)n1C ZINC000584657427 358309345 /nfs/dbraw/zinc/30/93/45/358309345.db2.gz BQOUZSGJPLMBLS-UHFFFAOYSA-N 0 0 213.193 -1.026 10 30 BAEERN CCN(CC)/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000584659487 387505917 /nfs/dbraw/zinc/50/59/17/387505917.db2.gz GXYZXQRTNJXABX-WKHGDDCLSA-N 0 0 220.269 -1.611 10 30 BAEERN CCCN/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000584659680 358311374 /nfs/dbraw/zinc/31/13/74/358311374.db2.gz PPZFMUFLEJIRIM-WJUJESKXSA-N 0 0 206.242 -1.953 10 30 BAEERN CCCN(C)/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000584659957 358311892 /nfs/dbraw/zinc/31/18/92/358311892.db2.gz FVTNETBJKQQOMZ-WKHGDDCLSA-N 0 0 220.269 -1.611 10 30 BAEERN CC(=O)N(O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O ZINC000585139089 346647946 /nfs/dbraw/zinc/64/79/46/346647946.db2.gz SOWDFTVNCACHGC-UIAUGNHASA-N 0 0 237.208 -2.976 10 30 BAEERN C[C@H](C#N)NC(=O)[C@@H]1CC(=O)NC(=O)N1 ZINC000596969458 348637329 /nfs/dbraw/zinc/63/73/29/348637329.db2.gz ZSDWNCOAIORHME-UHNVWZDZSA-N 0 0 210.193 -1.387 10 30 BAEERN CC(=O)N=C1S[C@H](S(N)(=O)=O)NN1C ZINC000606301781 351551258 /nfs/dbraw/zinc/55/12/58/351551258.db2.gz CVQARYZCDZQBSI-RXMQYKEDSA-N 0 0 238.294 -1.356 10 30 BAEERN CC(=O)N=C1S[C@@H](S(N)(=O)=O)NN1C ZINC000606301782 351551253 /nfs/dbraw/zinc/55/12/53/351551253.db2.gz CVQARYZCDZQBSI-YFKPBYRVSA-N 0 0 238.294 -1.356 10 30 BAEERN CC(=O)N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000616582887 349301764 /nfs/dbraw/zinc/30/17/64/349301764.db2.gz NJBKCLCEXIDHDR-GBVAWZQGSA-N 0 0 234.208 -2.608 10 30 BAEERN CC(=O)N[C@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000616583775 349320531 /nfs/dbraw/zinc/32/05/31/349320531.db2.gz VCMPRRSCFNIDNS-SHGPDSBTSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@H]1[C@H](S)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000616583779 343515660 /nfs/dbraw/zinc/51/56/60/343515660.db2.gz VCMPRRSCFNIDNS-YQXRAVKXSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@@H]1[C@@H](S)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000616583834 349321457 /nfs/dbraw/zinc/32/14/57/349321457.db2.gz VCMPRRSCFNIDNS-DMHSOCPYSA-N 0 0 237.277 -2.140 10 30 BAEERN CC(=O)N[C@H]1[C@@H](S)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000616583837 349321438 /nfs/dbraw/zinc/32/14/38/349321438.db2.gz VCMPRRSCFNIDNS-GWVFRZDISA-N 0 0 237.277 -2.140 10 30 BAEERN CCNC1=N[C@@H]2[C@@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1 ZINC000669678879 487634130 /nfs/dbraw/zinc/63/41/30/487634130.db2.gz PPAIMZHKIXDJRN-WXUMCUSRSA-N 0 0 248.304 -1.494 10 30 BAEERN CCNS(=O)(=O)[C@@H]1C[C@@]1(C#N)C(N)=O ZINC000685948206 538890543 /nfs/dbraw/zinc/89/05/43/538890543.db2.gz ASRIDHDBRCYJTH-VDTYLAMSSA-N 0 0 217.250 -1.307 10 30 BAEERN CNC(=O)[C@]1(C#N)C[C@H]1S(N)(=O)=O ZINC000685948434 538891318 /nfs/dbraw/zinc/89/13/18/538891318.db2.gz NWNYKHLNJHSHJH-XINAWCOVSA-N 0 0 203.223 -1.697 10 30 BAEERN CCNC(=O)[C@]1(C#N)C[C@H]1S(N)(=O)=O ZINC000685948443 538891056 /nfs/dbraw/zinc/89/10/56/538891056.db2.gz OEVSKMYLXFSLAR-VDTYLAMSSA-N 0 0 217.250 -1.307 10 30 BAEERN CNS(=O)(=O)[C@@H]1C[C@@]1(C#N)C(N)=O ZINC000685948966 538891755 /nfs/dbraw/zinc/89/17/55/538891755.db2.gz YANDROMUYVMXRO-XINAWCOVSA-N 0 0 203.223 -1.697 10 30 BAEERN C#CCNC(=O)CN(C)C[C@H]1CN(C)CCO1 ZINC000707861243 712180425 /nfs/dbraw/zinc/18/04/25/712180425.db2.gz QWGSUKAUCFHQCP-LLVKDONJSA-N 0 0 239.319 -1.002 10 30 BAEERN C#CCNC(=O)CN(C)C[C@@H]1CN(C)CCO1 ZINC000707861251 712180194 /nfs/dbraw/zinc/18/01/94/712180194.db2.gz QWGSUKAUCFHQCP-NSHDSACASA-N 0 0 239.319 -1.002 10 30 BAEERN C#CCCS(=O)(=O)N1CCOC[C@@H]1C(N)=O ZINC000711174495 712287857 /nfs/dbraw/zinc/28/78/57/712287857.db2.gz LQBQJCXGCDCFJY-MRVPVSSYSA-N 0 0 246.288 -1.474 10 30 BAEERN C#CCCS(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000711174498 712288253 /nfs/dbraw/zinc/28/82/53/712288253.db2.gz LQBQJCXGCDCFJY-QMMMGPOBSA-N 0 0 246.288 -1.474 10 30 BAEERN C#CC[C@H](CO)NC(=O)[C@H]1CNC(=O)C1 ZINC000717824071 712681709 /nfs/dbraw/zinc/68/17/09/712681709.db2.gz QEEZEAKAVMZHMB-HTQZYQBOSA-N 0 0 210.233 -1.377 10 30 BAEERN C#CC[C@H](CO)NC(=O)[C@@H]1CNC(=O)C1 ZINC000717824073 712681759 /nfs/dbraw/zinc/68/17/59/712681759.db2.gz QEEZEAKAVMZHMB-JGVFFNPUSA-N 0 0 210.233 -1.377 10 30 BAEERN C#CC[C@@H](CO)NC(=O)[C@H]1CNC(=O)C1 ZINC000717824075 712681674 /nfs/dbraw/zinc/68/16/74/712681674.db2.gz QEEZEAKAVMZHMB-SFYZADRCSA-N 0 0 210.233 -1.377 10 30 BAEERN C#CC[C@@H](CO)NC(=O)[C@@H]1CNC(=O)C1 ZINC000717824077 712681729 /nfs/dbraw/zinc/68/17/29/712681729.db2.gz QEEZEAKAVMZHMB-YUMQZZPRSA-N 0 0 210.233 -1.377 10 30 BAEERN C#C[C@H](CO)NC(=O)[C@@]1(OC)CCOC1 ZINC000718148972 712748821 /nfs/dbraw/zinc/74/88/21/712748821.db2.gz BIEDYUNPZCSYQT-PSASIEDQSA-N 0 0 213.233 -1.098 10 30 BAEERN C#C[C@H](CO)NC(=O)[C@]1(OC)CCOC1 ZINC000718148975 712748682 /nfs/dbraw/zinc/74/86/82/712748682.db2.gz BIEDYUNPZCSYQT-SCZZXKLOSA-N 0 0 213.233 -1.098 10 30 BAEERN C#C[C@@H](CO)NC(=O)[C@@]1(OC)CCOC1 ZINC000718148976 712748836 /nfs/dbraw/zinc/74/88/36/712748836.db2.gz BIEDYUNPZCSYQT-WCBMZHEXSA-N 0 0 213.233 -1.098 10 30 BAEERN C#C[C@@H](CO)NC(=O)[C@]1(OC)CCOC1 ZINC000718148978 712748724 /nfs/dbraw/zinc/74/87/24/712748724.db2.gz BIEDYUNPZCSYQT-WPRPVWTQSA-N 0 0 213.233 -1.098 10 30 BAEERN N#CCNC(=O)C(=O)N1CC[C@@H]1C(N)=O ZINC000757144057 586428392 /nfs/dbraw/zinc/42/83/92/586428392.db2.gz ITEVMIDGOXWDRH-RXMQYKEDSA-N 0 0 210.193 -2.288 10 30 BAEERN N#CCNC(=O)C(=O)N1CC[C@H]1C(N)=O ZINC000757144126 643315785 /nfs/dbraw/zinc/31/57/85/643315785.db2.gz ITEVMIDGOXWDRH-YFKPBYRVSA-N 0 0 210.193 -2.288 10 30 BAEERN N#CCS(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757155932 582539573 /nfs/dbraw/zinc/53/95/73/582539573.db2.gz JDQHTYDNSKCKJW-RXMQYKEDSA-N 0 0 203.223 -1.601 10 30 BAEERN N#CCS(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757155935 582539726 /nfs/dbraw/zinc/53/97/26/582539726.db2.gz JDQHTYDNSKCKJW-YFKPBYRVSA-N 0 0 203.223 -1.601 10 30 BAEERN C#CCCS(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757156532 586430202 /nfs/dbraw/zinc/43/02/02/586430202.db2.gz LDODNVXOEFUTPL-SSDOTTSWSA-N 0 0 216.262 -1.101 10 30 BAEERN C#CCCS(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757156548 586429912 /nfs/dbraw/zinc/42/99/12/586429912.db2.gz LDODNVXOEFUTPL-ZETCQYMHSA-N 0 0 216.262 -1.101 10 30 BAEERN C[C@@H](C#N)S(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757162437 586432378 /nfs/dbraw/zinc/43/23/78/586432378.db2.gz YOEUQYNJPBAEGO-NTSWFWBYSA-N 0 0 217.250 -1.212 10 30 BAEERN C[C@H](C#N)S(=O)(=O)N1CC[C@@H]1C(N)=O ZINC000757162456 586432081 /nfs/dbraw/zinc/43/20/81/586432081.db2.gz YOEUQYNJPBAEGO-PHDIDXHHSA-N 0 0 217.250 -1.212 10 30 BAEERN C[C@H](C#N)S(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757162459 586432055 /nfs/dbraw/zinc/43/20/55/586432055.db2.gz YOEUQYNJPBAEGO-RITPCOANSA-N 0 0 217.250 -1.212 10 30 BAEERN C[C@@H](C#N)S(=O)(=O)N1CC[C@H]1C(N)=O ZINC000757162461 586432658 /nfs/dbraw/zinc/43/26/58/586432658.db2.gz YOEUQYNJPBAEGO-WDSKDSINSA-N 0 0 217.250 -1.212 10 30 BAEERN