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)On1cc(F)c(=O)n(C[C@H]2CO2)c1=O ZINC000000114539 188452241 /nfs/dbraw/zinc/45/22/41/188452241.db2.gz XVOOQAADHIJHOY-LURJTMIESA-N 0 0 244.178 -1.477 40 30 biogenic,in-vitro BAEBRN CC(=O)On1cc(F)c(=O)n(C[C@@H]2CO2)c1=O ZINC000000114542 188098593 /nfs/dbraw/zinc/09/85/93/188098593.db2.gz XVOOQAADHIJHOY-ZCFIWIBFSA-N 0 0 244.178 -1.477 40 30 biogenic,in-vitro BAEBRN CC(C)(C#N)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000000901050 345981261 /nfs/dbraw/zinc/98/12/61/345981261.db2.gz QLTCHMYAEJEXBT-VRGHQRLXSA-N 0 0 247.247 -1.895 40 30 BAEBRN CS(=O)(=O)OCCN1C(=O)CNC1=O ZINC000001561258 383904825 /nfs/dbraw/zinc/90/48/25/383904825.db2.gz HXFNNELWLMUPLN-UHFFFAOYSA-N 0 0 222.222 -1.486 40 30 BAEBRN O=C[C@@H](CO)O[C@H](C=O)c1c[nH]c(=O)[nH]c1=O ZINC000001565823 182855058 /nfs/dbraw/zinc/85/50/58/182855058.db2.gz PWWIIFIZPARHSJ-CAHLUQPWSA-N 0 0 242.187 -2.120 40 30 BAEBRN CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000001593341 387848895 /nfs/dbraw/zinc/84/88/95/387848895.db2.gz MBLBDJOUHNCFQT-YWIQKCBGSA-N 0 0 221.209 -3.235 40 30 BAEBRN C=CCOC(=O)NCC(=O)N[C@@H](C)C(N)=O ZINC000001593997 187364328 /nfs/dbraw/zinc/36/43/28/187364328.db2.gz BQKMDDJVUMNEQN-LURJTMIESA-N 0 0 229.236 -1.111 40 30 BAEBRN Nc1ccn([C@@H](C=O)O[C@H](C=O)CO)c(=O)n1 ZINC000001594407 342704931 /nfs/dbraw/zinc/70/49/31/342704931.db2.gz OPPFZVJHCMHEOB-HTRCEHHLSA-N 0 0 241.203 -1.901 40 30 BAEBRN C[C@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000001595904 383909740 /nfs/dbraw/zinc/90/97/40/383909740.db2.gz MZQXOPQVZRVHAD-ONJTYKPQSA-N 0 0 215.238 -1.597 40 30 BAEBRN C[C@@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000001595905 342705001 /nfs/dbraw/zinc/70/50/01/342705001.db2.gz MZQXOPQVZRVHAD-YYHMDIAISA-N 0 0 215.238 -1.597 40 30 BAEBRN CC[C@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000001595912 346075295 /nfs/dbraw/zinc/07/52/95/346075295.db2.gz NYXZPUDELGWAPW-WGJZWELTSA-N 0 0 229.265 -1.002 40 30 BAEBRN NC(=S)NN=Cc1c[nH]c(=O)[nH]c1=O ZINC000001615549 181317158 /nfs/dbraw/zinc/31/71/58/181317158.db2.gz SAJSMDMJVNZIJR-XNWCZRBMSA-N 0 0 213.222 -1.770 40 30 BAEBRN NNc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000001620686 181518682 /nfs/dbraw/zinc/51/86/82/181518682.db2.gz RZULYTWNSJGETJ-UHFFFAOYSA-N 0 0 229.265 -1.066 40 30 BAEBRN CS(=O)(=O)O[C@H](C=O)[C@@H](O)[C@H](O)CO ZINC000001634090 383916595 /nfs/dbraw/zinc/91/65/95/383916595.db2.gz HWDWUFXVHOPSQW-PBXRRBTRSA-N 0 0 228.222 -2.756 40 30 BAEBRN Cn1c(N)c(NC(=O)CC#N)c(=O)n(C)c1=O ZINC000001652959 342707147 /nfs/dbraw/zinc/70/71/47/342707147.db2.gz IAFPLSAVZUDFSX-UHFFFAOYSA-N 0 0 237.219 -1.482 40 30 BAEBRN CS(=O)(=O)OCC(=O)COS(C)(=O)=O ZINC000001689393 383922484 /nfs/dbraw/zinc/92/24/84/383922484.db2.gz FBBMUMQTSYVOGY-UHFFFAOYSA-N 0 0 246.262 -1.492 40 30 BAEBRN O=C[C@@H](O[C@H](C=O)CO)n1ccc(=O)[nH]c1=O ZINC000001690985 182856000 /nfs/dbraw/zinc/85/60/00/182856000.db2.gz TVPBPUUXMFAUMG-HTRCEHHLSA-N 0 0 242.187 -2.190 40 30 BAEBRN O=C[C@H](CO)O[C@@H](C=O)n1ccc(=O)[nH]c1=O ZINC000001690986 388586926 /nfs/dbraw/zinc/58/69/26/388586926.db2.gz TVPBPUUXMFAUMG-SVRRBLITSA-N 0 0 242.187 -2.190 40 30 BAEBRN O=C[C@@H](CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O ZINC000001690987 388587176 /nfs/dbraw/zinc/58/71/76/388587176.db2.gz TVPBPUUXMFAUMG-POYBYMJQSA-N 0 0 242.187 -2.190 40 30 BAEBRN O=C[C@@H](CO)O[C@@H](C=O)n1ccc(=O)[nH]c1=O ZINC000001690988 388587345 /nfs/dbraw/zinc/58/73/45/388587345.db2.gz TVPBPUUXMFAUMG-XPUUQOCRSA-N 0 0 242.187 -2.190 40 30 BAEBRN O=S1(=O)CC2(CO1)COS(=O)(=O)C2 ZINC000001692364 342709443 /nfs/dbraw/zinc/70/94/43/342709443.db2.gz UHKRTDTUZQBHDN-UHFFFAOYSA-N 0 0 228.247 -1.307 40 30 BAEBRN Cc1c(C=NNC(N)=S)[nH]c(=O)[nH]c1=O ZINC000001698100 342709995 /nfs/dbraw/zinc/70/99/95/342709995.db2.gz WWOMZKODRBPYIF-XNWCZRBMSA-N 0 0 227.249 -1.461 40 30 BAEBRN CC(=O)ONC(NOC(C)=O)N[N+](=O)[O-] ZINC000001704491 383925640 /nfs/dbraw/zinc/92/56/40/383925640.db2.gz ADCSBBDHYALYKK-UHFFFAOYSA-N 0 0 222.157 -1.813 40 30 BAEBRN COS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000001713496 174669830 /nfs/dbraw/zinc/66/98/30/174669830.db2.gz JTVZSQISPZITFH-UHFFFAOYSA-N 0 0 249.248 -1.999 40 30 BAEBRN CCO[C@@H]1CN(C(=O)ON)N1C(=O)ON ZINC000001859204 170480505 /nfs/dbraw/zinc/48/05/05/170480505.db2.gz DGBZQGKJSDTUAI-SCSAIBSYSA-N 0 0 220.185 -1.098 40 30 BAEBRN NC(=S)NN=Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000001868218 181317501 /nfs/dbraw/zinc/31/75/01/181317501.db2.gz KGJUZJMIZNFPLS-KRXBUXKQSA-N 0 0 213.222 -1.770 40 30 BAEBRN CCO[C@H]1CN(C(=O)ON)N1C(=O)ON ZINC000002027968 342714749 /nfs/dbraw/zinc/71/47/49/342714749.db2.gz DGBZQGKJSDTUAI-BYPYZUCNSA-N 0 0 220.185 -1.098 40 30 BAEBRN C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002379093 388667018 /nfs/dbraw/zinc/66/70/18/388667018.db2.gz XJNKZTHFPGIJNS-JTPBWFLFSA-N 0 0 220.221 -2.011 40 30 BAEBRN CCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002529784 170142639 /nfs/dbraw/zinc/14/26/39/170142639.db2.gz BIXCZKNSCJNZBL-LXGUWJNJSA-N 0 0 207.226 -2.762 40 30 BAEBRN NC(=O)C[n+]1ccc(CCS(=O)(=O)[O-])cc1 ZINC000003162868 181246199 /nfs/dbraw/zinc/24/61/99/181246199.db2.gz WEYFAXVPDSRCAJ-UHFFFAOYSA-O 0 0 245.280 -1.110 40 30 BAEBRN NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000004018029 181317694 /nfs/dbraw/zinc/31/76/94/181317694.db2.gz WOOLWGHQYCIONW-NHBARTOGSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C/[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000004018030 181317615 /nfs/dbraw/zinc/31/76/15/181317615.db2.gz WOOLWGHQYCIONW-KZFJXUKWSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004018031 181317955 /nfs/dbraw/zinc/31/79/55/181317955.db2.gz WOOLWGHQYCIONW-OMZMTDIISA-N 0 0 223.254 -3.120 40 30 BAEBRN CCOC(=O)CO/N=C(\N)c1nonc1N ZINC000004180473 170227925 /nfs/dbraw/zinc/22/79/25/170227925.db2.gz BUCWHKAJNXLRSN-UHFFFAOYSA-N 0 0 229.196 -1.148 40 30 BAEBRN CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004523240 384063020 /nfs/dbraw/zinc/06/30/20/384063020.db2.gz MBLBDJOUHNCFQT-FKSUSPILSA-N 0 0 221.209 -3.235 40 30 in-vitro BAEBRN CS(=O)(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO ZINC000004538470 384067331 /nfs/dbraw/zinc/06/73/31/384067331.db2.gz HWDWUFXVHOPSQW-NGJCXOISSA-N 0 0 228.222 -2.756 40 30 BAEBRN CS(=O)(=O)O[C@H](C=O)[C@H](O)[C@H](O)CO ZINC000004538472 384067582 /nfs/dbraw/zinc/06/75/82/384067582.db2.gz HWDWUFXVHOPSQW-HSUXUTPPSA-N 0 0 228.222 -2.756 40 30 BAEBRN CS(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO ZINC000004538476 384067318 /nfs/dbraw/zinc/06/73/18/384067318.db2.gz HWDWUFXVHOPSQW-SRQIZXRXSA-N 0 0 228.222 -2.756 40 30 BAEBRN NC(=N[N+](=O)[O-])NNC(N)=N[N+](=O)[O-] ZINC000004551925 188156488 /nfs/dbraw/zinc/15/64/88/188156488.db2.gz ISPSBQXQZGJSDR-UHFFFAOYSA-N 0 0 206.122 -2.907 40 30 BAEBRN O=C(CC(O)(CC(=O)NO)C(=O)NO)NO ZINC000004706542 384078421 /nfs/dbraw/zinc/07/84/21/384078421.db2.gz HHSBOVDFMVGNGS-UHFFFAOYSA-N 0 0 237.168 -2.986 40 30 BAEBRN C[C@@]1(CNC(=O)C(=O)NC[C@]2(C)CO2)CO1 ZINC000004726513 176531139 /nfs/dbraw/zinc/53/11/39/176531139.db2.gz CWRXJWIBHYAQNP-NXEZZACHSA-N 0 0 228.248 -1.203 40 30 BAEBRN C[C@]1(CNC(=O)C(=O)NC[C@@]2(C)CO2)CO1 ZINC000004726514 384078509 /nfs/dbraw/zinc/07/85/09/384078509.db2.gz CWRXJWIBHYAQNP-UWVGGRQHSA-N 0 0 228.248 -1.203 40 30 BAEBRN Cn1c(N)c(NC(=O)CS)c(=O)n(C)c1=O ZINC000004775718 342752202 /nfs/dbraw/zinc/75/22/02/342752202.db2.gz VNDPDJDYXZPESD-UHFFFAOYSA-N 0 0 244.276 -1.466 40 30 BAEBRN CN(CC#N)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004792229 342752099 /nfs/dbraw/zinc/75/20/99/342752099.db2.gz WRCLQLFDPLSVSG-UYXSQOIJSA-N 0 0 234.252 -3.122 40 30 BAEBRN CN(CC#N)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004792230 342752325 /nfs/dbraw/zinc/75/23/25/342752325.db2.gz WRCLQLFDPLSVSG-LURQLKTLSA-N 0 0 234.252 -3.122 40 30 BAEBRN CS(=O)(=O)O[C@H]1[C@H](O)[C@H](O)CO[C@@H]1O ZINC000004831427 346609448 /nfs/dbraw/zinc/60/94/48/346609448.db2.gz CMONKDQDDUQRPH-ZXXMMSQZSA-N 0 0 228.222 -2.598 40 30 BAEBRN CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@@H](O)[C@@H]1O ZINC000004831429 346609741 /nfs/dbraw/zinc/60/97/41/346609741.db2.gz CMONKDQDDUQRPH-VANKVMQKSA-N 0 0 228.222 -2.598 40 30 BAEBRN N#Cc1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877533 181077075 /nfs/dbraw/zinc/07/70/75/181077075.db2.gz MXQBBNPWXFSWOC-SZACMFPPSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877535 181077066 /nfs/dbraw/zinc/07/70/66/181077066.db2.gz MXQBBNPWXFSWOC-YYWONIAYSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004877540 181077034 /nfs/dbraw/zinc/07/70/34/181077034.db2.gz MXQBBNPWXFSWOC-XQXXSGGOSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004877543 181077616 /nfs/dbraw/zinc/07/76/16/181077616.db2.gz MXQBBNPWXFSWOC-VOQBNFLRSA-N 0 0 240.219 -2.052 40 30 BAEBRN O=c1ccn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]1 ZINC000004901363 183005290 /nfs/dbraw/zinc/00/52/90/183005290.db2.gz UKUNPMSUMJHIKI-PSQAKQOGSA-N 0 0 226.188 -1.806 40 30 BAEBRN O=c1ccn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]1 ZINC000004901365 183004959 /nfs/dbraw/zinc/00/49/59/183004959.db2.gz UKUNPMSUMJHIKI-YDLFOAGRSA-N 0 0 226.188 -1.806 40 30 BAEBRN CNC(=S)NN=CCn1ccc(=O)[nH]c1=O ZINC000004921548 173315907 /nfs/dbraw/zinc/31/59/07/173315907.db2.gz RDWGUMRYRGUHLH-KMKOMSMNSA-N 0 0 241.276 -1.384 40 30 BAEBRN CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H]1O ZINC000004921674 342754546 /nfs/dbraw/zinc/75/45/46/342754546.db2.gz KNXRFNAXZFOFBT-GBNDHIKLSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H]1O ZINC000004921675 342754411 /nfs/dbraw/zinc/75/44/11/342754411.db2.gz KNXRFNAXZFOFBT-DBRKOABJSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1O ZINC000004921676 342754538 /nfs/dbraw/zinc/75/45/38/342754538.db2.gz KNXRFNAXZFOFBT-JWXFUTCRSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1O ZINC000004921677 174780105 /nfs/dbraw/zinc/78/01/05/174780105.db2.gz KNXRFNAXZFOFBT-MVIOUDGNSA-N 0 0 242.249 -1.944 40 30 BAEBRN NC(=S)NN=CCn1ccc(=O)[nH]c1=O ZINC000004934391 181318653 /nfs/dbraw/zinc/31/86/53/181318653.db2.gz FTVLTWYIRYOAMD-MBXJOHMKSA-N 0 0 227.249 -1.644 40 30 BAEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1OS(C)(=O)=O ZINC000004963403 342755083 /nfs/dbraw/zinc/75/50/83/342755083.db2.gz ZHAGGSCPZAPHFA-WNJXEPBRSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OS(C)(=O)=O ZINC000004963406 342755034 /nfs/dbraw/zinc/75/50/34/342755034.db2.gz ZHAGGSCPZAPHFA-BDVNFPICSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1OS(C)(=O)=O ZINC000004963408 342755009 /nfs/dbraw/zinc/75/50/09/342755009.db2.gz ZHAGGSCPZAPHFA-VZFHVOOUSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1OS(C)(=O)=O ZINC000004963410 342755102 /nfs/dbraw/zinc/75/51/02/342755102.db2.gz ZHAGGSCPZAPHFA-BNHYGAARSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O ZINC000004994952 342756317 /nfs/dbraw/zinc/75/63/17/342756317.db2.gz BVUIHWAOAUKFML-GBNDHIKLSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O ZINC000004994954 342756380 /nfs/dbraw/zinc/75/63/80/342756380.db2.gz BVUIHWAOAUKFML-DBRKOABJSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O ZINC000004994955 342756345 /nfs/dbraw/zinc/75/63/45/342756345.db2.gz BVUIHWAOAUKFML-JWXFUTCRSA-N 0 0 242.249 -1.944 40 30 BAEBRN CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O ZINC000004994956 174780170 /nfs/dbraw/zinc/78/01/70/174780170.db2.gz BVUIHWAOAUKFML-MVIOUDGNSA-N 0 0 242.249 -1.944 40 30 BAEBRN N#CCC(=O)NCCNC(=O)c1nonc1N ZINC000005007936 344897001 /nfs/dbraw/zinc/89/70/01/344897001.db2.gz APSPFUDONZYDQI-UHFFFAOYSA-N 0 0 238.207 -1.589 40 30 BAEBRN N#Cc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N ZINC000005012541 187586366 /nfs/dbraw/zinc/58/63/66/187586366.db2.gz HQUFDEULYSDZNH-SZACMFPPSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N ZINC000005012542 188276880 /nfs/dbraw/zinc/27/68/80/188276880.db2.gz HQUFDEULYSDZNH-YYWONIAYSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N ZINC000005012543 188276795 /nfs/dbraw/zinc/27/67/95/188276795.db2.gz HQUFDEULYSDZNH-XQXXSGGOSA-N 0 0 240.219 -2.052 40 30 BAEBRN N#Cc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N ZINC000005012544 398337217 /nfs/dbraw/zinc/33/72/17/398337217.db2.gz HQUFDEULYSDZNH-VOQBNFLRSA-N 0 0 240.219 -2.052 40 30 BAEBRN C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005017661 166422838 /nfs/dbraw/zinc/42/28/38/166422838.db2.gz XJNKZTHFPGIJNS-CBHQDSPSSA-N 0 0 220.221 -2.011 40 30 BAEBRN C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005017669 166420259 /nfs/dbraw/zinc/42/02/59/166420259.db2.gz XJNKZTHFPGIJNS-XDQCBXAXSA-N 0 0 220.221 -2.011 40 30 BAEBRN C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005017678 384382457 /nfs/dbraw/zinc/38/24/57/384382457.db2.gz XJNKZTHFPGIJNS-ABRLLLAPSA-N 0 0 220.221 -2.011 40 30 BAEBRN O[C@H]1CO[C@@H]2[C@H](OC[C@H]3CO3)CO[C@H]21 ZINC000005080942 183246773 /nfs/dbraw/zinc/24/67/73/183246773.db2.gz RUBFUCUNCVNPEI-QKCLAQEOSA-N 0 0 202.206 -1.071 40 30 BAEBRN O[C@H]1CO[C@@H]2[C@H](OC[C@@H]3CO3)CO[C@H]21 ZINC000005080943 183247194 /nfs/dbraw/zinc/24/71/94/183247194.db2.gz RUBFUCUNCVNPEI-VRGHQRLXSA-N 0 0 202.206 -1.071 40 30 BAEBRN O[C@H]1CO[C@@H]2[C@@H](OC[C@H]3CO3)CO[C@H]21 ZINC000005080944 183247125 /nfs/dbraw/zinc/24/71/25/183247125.db2.gz RUBFUCUNCVNPEI-ZTKNNBQKSA-N 0 0 202.206 -1.071 40 30 BAEBRN O[C@H]1CO[C@@H]2[C@@H](OC[C@@H]3CO3)CO[C@H]21 ZINC000005080945 183247050 /nfs/dbraw/zinc/24/70/50/183247050.db2.gz RUBFUCUNCVNPEI-VCQFTWBDSA-N 0 0 202.206 -1.071 40 30 BAEBRN CC(=O)N[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO ZINC000005167490 342759405 /nfs/dbraw/zinc/75/94/05/342759405.db2.gz COOPVYPQMRXUHU-LXGUWJNJSA-N 0 0 221.209 -3.235 40 30 BAEBRN CC(=O)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O ZINC000005203070 188278013 /nfs/dbraw/zinc/27/80/13/188278013.db2.gz IWTPJRZXDSQEDN-XUTVFYLZSA-N 0 0 222.193 -2.808 40 30 BAEBRN CC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O ZINC000005203071 187412199 /nfs/dbraw/zinc/41/21/99/187412199.db2.gz IWTPJRZXDSQEDN-WCTZXXKLSA-N 0 0 222.193 -2.808 40 30 BAEBRN CC(=O)O[C@@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO ZINC000005203072 187928853 /nfs/dbraw/zinc/92/88/53/187928853.db2.gz IWTPJRZXDSQEDN-CWKFCGSDSA-N 0 0 222.193 -2.808 40 30 BAEBRN CC(=O)O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO ZINC000005203073 342760319 /nfs/dbraw/zinc/76/03/19/342760319.db2.gz IWTPJRZXDSQEDN-ULAWRXDQSA-N 0 0 222.193 -2.808 40 30 BAEBRN CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O ZINC000005203146 191945467 /nfs/dbraw/zinc/94/54/67/191945467.db2.gz VFPUCPVAZOMVLI-CWKFCGSDSA-N 0 0 222.193 -2.808 40 30 in-vitro BAEBRN CC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O ZINC000005203147 386822704 /nfs/dbraw/zinc/82/27/04/386822704.db2.gz VFPUCPVAZOMVLI-XUTVFYLZSA-N 0 0 222.193 -2.808 40 30 in-vitro BAEBRN CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O ZINC000005203149 386821087 /nfs/dbraw/zinc/82/10/87/386821087.db2.gz VFPUCPVAZOMVLI-WCTZXXKLSA-N 0 0 222.193 -2.808 40 30 in-vitro BAEBRN O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000005372848 182280148 /nfs/dbraw/zinc/28/01/48/182280148.db2.gz RMRPUORFNOLLGJ-FCAWWPLPSA-N 0 0 211.170 -4.072 40 30 BAEBRN O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000005372851 182278974 /nfs/dbraw/zinc/27/89/74/182278974.db2.gz RMRPUORFNOLLGJ-STGXQOJASA-N 0 0 211.170 -4.072 40 30 BAEBRN O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000005372852 182279879 /nfs/dbraw/zinc/27/98/79/182279879.db2.gz RMRPUORFNOLLGJ-QTBDOELSSA-N 0 0 211.170 -4.072 40 30 BAEBRN O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005372854 182279562 /nfs/dbraw/zinc/27/95/62/182279562.db2.gz RMRPUORFNOLLGJ-MBMOQRBOSA-N 0 0 211.170 -4.072 40 30 BAEBRN NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000005411357 181317552 /nfs/dbraw/zinc/31/75/52/181317552.db2.gz WOOLWGHQYCIONW-HYSOSELNSA-N 0 0 223.254 -3.120 40 30 BAEBRN N#CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005496025 187248227 /nfs/dbraw/zinc/24/82/27/187248227.db2.gz XACMIYFEANWWIK-WCMLQCRESA-N 0 0 219.193 -2.674 40 30 BAEBRN N#CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000005496026 342764906 /nfs/dbraw/zinc/76/49/06/342764906.db2.gz XACMIYFEANWWIK-SLBCVNJHSA-N 0 0 219.193 -2.674 40 30 BAEBRN N#CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005496028 342764896 /nfs/dbraw/zinc/76/48/96/342764896.db2.gz XACMIYFEANWWIK-SHGPDSBTSA-N 0 0 219.193 -2.674 40 30 BAEBRN N#CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005496029 188277313 /nfs/dbraw/zinc/27/73/13/188277313.db2.gz XACMIYFEANWWIK-FMGWEMOISA-N 0 0 219.193 -2.674 40 30 BAEBRN O=[N+]([O-])N=C1N[C@@H]2NNC(=S)N[C@H]2N1 ZINC000005510617 182919272 /nfs/dbraw/zinc/91/92/72/182919272.db2.gz IINXTIIHDSJIFZ-JCYAYHJZSA-N 0 0 217.214 -2.639 40 30 BAEBRN C[S@](=O)C=C(NN)C(=C[S@@](C)=O)NN ZINC000005567310 384120496 /nfs/dbraw/zinc/12/04/96/384120496.db2.gz LJDFMJZTDGFTHJ-QGUTUTQNSA-N 0 0 238.338 -1.627 40 30 BAEBRN CC[C@@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000005599182 171194896 /nfs/dbraw/zinc/19/48/96/171194896.db2.gz NYXZPUDELGWAPW-FHYFFISESA-N 0 0 229.265 -1.206 40 30 BAEBRN C=CCNC(=S)NC=C(C(N)=O)C(N)=O ZINC000005600913 166395204 /nfs/dbraw/zinc/39/52/04/166395204.db2.gz ZXGQDDPUWHGNRY-UHFFFAOYSA-N 0 0 228.277 -1.509 40 30 BAEBRN CS(=O)(=O)O[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1O ZINC000005671312 346629990 /nfs/dbraw/zinc/62/99/90/346629990.db2.gz CMONKDQDDUQRPH-FSIIMWSLSA-N 0 0 228.222 -2.598 40 30 BAEBRN CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@H](O)[C@@H]1O ZINC000005671314 346629634 /nfs/dbraw/zinc/62/96/34/346629634.db2.gz CMONKDQDDUQRPH-BXKVDMCESA-N 0 0 228.222 -2.598 40 30 BAEBRN CCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005818724 168236271 /nfs/dbraw/zinc/23/62/71/168236271.db2.gz KPGOFLYMMXWXNB-HIORRCEOSA-N 0 0 235.236 -2.845 40 30 BAEBRN O=C[C@H](CO)O[C@H](C=O)c1c[nH]c(=O)[nH]c1=O ZINC000006090993 527143232 /nfs/dbraw/zinc/14/32/32/527143232.db2.gz PWWIIFIZPARHSJ-IYSWYEEDSA-N 0 0 242.187 -2.120 40 30 BAEBRN NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000006184871 181318930 /nfs/dbraw/zinc/31/89/30/181318930.db2.gz WOOLWGHQYCIONW-WUULPFDGSA-N 0 0 223.254 -3.120 40 30 BAEBRN C=CCOC(=O)NCC(=O)N[C@H](C)C(N)=O ZINC000006442540 355364463 /nfs/dbraw/zinc/36/44/63/355364463.db2.gz BQKMDDJVUMNEQN-ZCFIWIBFSA-N 0 0 229.236 -1.111 40 30 BAEBRN C[S@](=O)C=C(NN)C(=C[S@@](C)=O)NN ZINC000006483062 384156511 /nfs/dbraw/zinc/15/65/11/384156511.db2.gz LJDFMJZTDGFTHJ-SISBHWCFSA-N 0 0 238.338 -1.627 40 30 BAEBRN O=C[C@@H](CO)O[C@@H](C=O)c1c[nH]c(=O)[nH]c1=O ZINC000006494994 384156230 /nfs/dbraw/zinc/15/62/30/384156230.db2.gz PWWIIFIZPARHSJ-FSPLSTOPSA-N 0 0 242.187 -2.120 40 30 BAEBRN NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000008616821 181318316 /nfs/dbraw/zinc/31/83/16/181318316.db2.gz WOOLWGHQYCIONW-PJMFFATQSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C/N/N=C/NNC(N)=S ZINC000008617406 181317657 /nfs/dbraw/zinc/31/76/57/181317657.db2.gz QKGFYECQIIASDH-UHFFFAOYSA-N 0 0 234.314 -2.366 40 30 BAEBRN C#CCn1c(C=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000013207747 355847474 /nfs/dbraw/zinc/84/74/74/355847474.db2.gz HILVLAVSCIFIHX-UHFFFAOYSA-N 0 0 246.226 -1.121 40 30 BAEBRN NC(=S)NN=CCn1ccc(=O)[nH]c1=O ZINC000013477030 181317554 /nfs/dbraw/zinc/31/75/54/181317554.db2.gz FTVLTWYIRYOAMD-XNWCZRBMSA-N 0 0 227.249 -1.644 40 30 BAEBRN CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000013532457 187933096 /nfs/dbraw/zinc/93/30/96/187933096.db2.gz MBLBDJOUHNCFQT-HSNKUXOKSA-N 0 0 221.209 -3.235 40 30 BAEBRN CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000013532465 342867254 /nfs/dbraw/zinc/86/72/54/342867254.db2.gz MBLBDJOUHNCFQT-XAMCCFCMSA-N 0 0 221.209 -3.235 40 30 in-vitro BAEBRN O=S1(=O)CS(=O)(=O)OCCO1 ZINC000014089106 182914609 /nfs/dbraw/zinc/91/46/09/182914609.db2.gz RYIRMSRYCSMGJA-UHFFFAOYSA-N 0 0 202.209 -1.350 40 30 BAEBRN NC(=S)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000016102376 181317773 /nfs/dbraw/zinc/31/77/73/181317773.db2.gz WOOLWGHQYCIONW-KLZGFAIPSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO ZINC000016102378 181317446 /nfs/dbraw/zinc/31/74/46/181317446.db2.gz WOOLWGHQYCIONW-DPSUXKPQSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=N[N+](=O)[O-])NCNC(N)=N[N+](=O)[O-] ZINC000016136371 181182561 /nfs/dbraw/zinc/18/25/61/181182561.db2.gz BTEMGBFIUFYALL-UHFFFAOYSA-N 0 0 220.149 -2.864 40 30 BAEBRN C/C(=N\N=C(\C)c1nnn(C)n1)c1nnn(C)n1 ZINC000016136723 188169284 /nfs/dbraw/zinc/16/92/84/188169284.db2.gz AIWLIBYBUYMMAI-VTBWALSUSA-N 0 0 248.254 -1.033 40 30 BAEBRN O=[N+]([O-])N=C1N[C@@H]2NNC(=S)N[C@@H]2N1 ZINC000016137405 342906851 /nfs/dbraw/zinc/90/68/51/342906851.db2.gz IINXTIIHDSJIFZ-NHYDCYSISA-N 0 0 217.214 -2.639 40 30 BAEBRN O=C1N[C@@H]2N=NC(N[N+](=O)[O-])N[C@@H]2N1 ZINC000016137409 387659050 /nfs/dbraw/zinc/65/90/50/387659050.db2.gz OWYMZGBBWJOAEU-JCYAYHJZSA-N 0 0 201.146 -2.804 40 30 BAEBRN O=C1N[C@H]2NC(N[N+](=O)[O-])N=N[C@@H]2N1 ZINC000016137411 387659946 /nfs/dbraw/zinc/65/99/46/387659946.db2.gz OWYMZGBBWJOAEU-NCGGTJAESA-N 0 0 201.146 -2.804 40 30 BAEBRN O=C1N[C@@H]2NNC(=N[N+](=O)[O-])N[C@H]2N1 ZINC000016137413 387660210 /nfs/dbraw/zinc/66/02/10/387660210.db2.gz OWYMZGBBWJOAEU-NHYDCYSISA-N 0 0 201.146 -2.804 40 30 BAEBRN O=C1N[C@H]2N=NC(N[N+](=O)[O-])N[C@H]2N1 ZINC000016137415 387659382 /nfs/dbraw/zinc/65/93/82/387659382.db2.gz OWYMZGBBWJOAEU-LWMBPPNESA-N 0 0 201.146 -2.804 40 30 BAEBRN CN(C)NCc1nn(C)c(=O)n(C)c1=O ZINC000016188978 172352782 /nfs/dbraw/zinc/35/27/82/172352782.db2.gz SSQHXXIMHUIFQH-HOITVRGQSA-N 0 0 213.241 -1.069 40 30 BAEBRN CN(C)NCc1nn(C)c(=O)n(C)c1=O ZINC000016188980 172352769 /nfs/dbraw/zinc/35/27/69/172352769.db2.gz SSQHXXIMHUIFQH-KCXGFMAWSA-N 0 0 213.241 -1.069 40 30 BAEBRN Nc1ccn([C@H](C=O)O[C@H](C=O)CO)c(=O)n1 ZINC000016990722 342918680 /nfs/dbraw/zinc/91/86/80/342918680.db2.gz OPPFZVJHCMHEOB-SVRRBLITSA-N 0 0 241.203 -1.901 40 30 BAEBRN CNC(=S)NN=CCn1ccc(=O)[nH]c1=O ZINC000017013789 173315729 /nfs/dbraw/zinc/31/57/29/173315729.db2.gz RDWGUMRYRGUHLH-XCVCLJGOSA-N 0 0 241.276 -1.384 40 30 BAEBRN CC(C=NNC(N)=[NH2+])=NNC(N)=S ZINC000017014240 187251959 /nfs/dbraw/zinc/25/19/59/187251959.db2.gz JAOTZFBCSVQHEE-JVXBWXHNSA-N 0 0 201.259 -1.336 40 30 BAEBRN CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O ZINC000017021068 490105532 /nfs/dbraw/zinc/10/55/32/490105532.db2.gz VFPUCPVAZOMVLI-ULAWRXDQSA-N 0 0 222.193 -2.808 40 30 in-vitro BAEBRN O=C[C@H](O[C@H](C=O)CO)c1c[nH]c(=O)[nH]c1=O ZINC000017106544 384480187 /nfs/dbraw/zinc/48/01/87/384480187.db2.gz PWWIIFIZPARHSJ-VDTYLAMSSA-N 0 0 242.187 -2.120 40 30 BAEBRN Nc1ccn([C@H](C=O)C[C@H](C=O)CO)c(=O)n1 ZINC000017120572 181760714 /nfs/dbraw/zinc/76/07/14/181760714.db2.gz YTJMNKKBNCPWSS-SFYZADRCSA-N 0 0 239.231 -1.237 40 30 BAEBRN CC(CCn1[n-]c(=O)ccc1=O)N=NC(N)=[NH2+] ZINC000017196465 188280925 /nfs/dbraw/zinc/28/09/25/188280925.db2.gz MZKAJJOOGPKICS-SDQBBNPISA-N 0 0 238.251 -1.012 40 30 BAEBRN NC(=S)N/N=C/C=N/NC(N)=S ZINC000017283899 181317050 /nfs/dbraw/zinc/31/70/50/181317050.db2.gz BZKLDUBXTMDNMW-FACPPWRESA-N 0 0 204.284 -1.376 40 30 BAEBRN C[C@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000017284481 384486187 /nfs/dbraw/zinc/48/61/87/384486187.db2.gz MZQXOPQVZRVHAD-WNGQPZJSSA-N 0 0 215.238 -1.597 40 30 BAEBRN CC[C@@]1(C=NNC(N)=S)NC(=O)NC1=O ZINC000017284490 171194853 /nfs/dbraw/zinc/19/48/53/171194853.db2.gz NYXZPUDELGWAPW-MEVQIBDESA-N 0 0 229.265 -1.002 40 30 BAEBRN NC(=S)N/N=C\[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000017311159 181318733 /nfs/dbraw/zinc/31/87/33/181318733.db2.gz WOOLWGHQYCIONW-QZUHHGKDSA-N 0 0 223.254 -3.120 40 30 BAEBRN C[C@@]1(CNC(=O)C(=O)NC[C@@]2(C)CO2)CO1 ZINC000017314841 525833152 /nfs/dbraw/zinc/83/31/52/525833152.db2.gz CWRXJWIBHYAQNP-AOOOYVTPSA-N 0 0 228.248 -1.203 40 30 BAEBRN CC(=NNC(N)=S)c1c[nH]c(=O)[nH]c1=O ZINC000017381194 409667710 /nfs/dbraw/zinc/66/77/10/409667710.db2.gz HNXKKKMGPWOBHI-JYOAFUTRSA-N 0 0 227.249 -1.380 40 30 BAEBRN NC(=S)NN=Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000017419681 181318274 /nfs/dbraw/zinc/31/82/74/181318274.db2.gz KGJUZJMIZNFPLS-WAPJZHGLSA-N 0 0 213.222 -1.770 40 30 BAEBRN Cc1c(C=NNC(N)=S)[nH]c(=O)[nH]c1=O ZINC000017421161 342924840 /nfs/dbraw/zinc/92/48/40/342924840.db2.gz WWOMZKODRBPYIF-MBXJOHMKSA-N 0 0 227.249 -1.461 40 30 BAEBRN O/N=C1\N[C@@H]2NCCN[C@H]2N\C1=N/O ZINC000022865638 397976349 /nfs/dbraw/zinc/97/63/49/397976349.db2.gz NYIDSJIONXZWTQ-IMJSIDKUSA-N 0 0 200.202 -2.400 40 30 BAEBRN O/N=C1\N[C@H]2NCCN[C@H]2N\C1=N/O ZINC000022865640 397976443 /nfs/dbraw/zinc/97/64/43/397976443.db2.gz NYIDSJIONXZWTQ-ZXZARUISSA-N 0 0 200.202 -2.400 40 30 BAEBRN O/N=C1\N[C@H]2NCCN[C@@H]2N\C1=N/O ZINC000022865647 397976097 /nfs/dbraw/zinc/97/60/97/397976097.db2.gz NYIDSJIONXZWTQ-QWWZWVQMSA-N 0 0 200.202 -2.400 40 30 BAEBRN CS(=O)(=O)N=C1NCCN1[N+](=O)[O-] ZINC000031624083 385090858 /nfs/dbraw/zinc/09/08/58/385090858.db2.gz MMSWFAYPDCNSFF-UHFFFAOYSA-N 0 0 208.199 -1.601 40 30 BAEBRN CS(=O)(=O)CCNC(N)=N[N+](=O)[O-] ZINC000031924823 386238423 /nfs/dbraw/zinc/23/84/23/386238423.db2.gz ZRXHZRXGQHERTP-UHFFFAOYSA-N 0 0 210.215 -1.873 40 30 BAEBRN CS(=O)(=O)OCCNC(N)=N[N+](=O)[O-] ZINC000031947717 385114915 /nfs/dbraw/zinc/11/49/15/385114915.db2.gz LWGXHUUNUWYUSG-UHFFFAOYSA-N 0 0 226.214 -1.941 40 30 BAEBRN Nc1ccn([C@@H](C=O)C[C@H](C=O)CO)c(=O)n1 ZINC000033430383 343254022 /nfs/dbraw/zinc/25/40/22/343254022.db2.gz YTJMNKKBNCPWSS-HTQZYQBOSA-N 0 0 239.231 -1.237 40 30 BAEBRN C#CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000035653047 187208218 /nfs/dbraw/zinc/20/82/18/187208218.db2.gz DSKUDOWHGLWCBQ-NXRLNHOXSA-N 0 0 218.205 -2.564 40 30 in-vitro BAEBRN NC(=S)NN=Cc1c[nH]c(=O)[nH]c1=O ZINC000035974093 181318671 /nfs/dbraw/zinc/31/86/71/181318671.db2.gz SAJSMDMJVNZIJR-MBXJOHMKSA-N 0 0 213.222 -1.770 40 30 BAEBRN CN1CCN(C(=O)C/C(N)=N/O)CC1 ZINC000036929645 173064637 /nfs/dbraw/zinc/06/46/37/173064637.db2.gz QMONROCFWJPQET-UHFFFAOYSA-N 0 0 200.242 -1.103 40 30 BAEBRN C[C@@H](O)C[C@@H]([C@H](O)/C=N/NC(N)=S)[NH+](C)C ZINC000038799270 343379428 /nfs/dbraw/zinc/37/94/28/343379428.db2.gz MSMBGNRBLMLLRG-CHQTUPFASA-N 0 0 248.352 -1.133 40 30 BAEBRN CS(=O)(=O)CCN(N=O)C(N)=N[N+](=O)[O-] ZINC000038807721 175422748 /nfs/dbraw/zinc/42/27/48/175422748.db2.gz NVSXZZABNBNHFA-UHFFFAOYSA-N 0 0 239.213 -1.479 40 30 BAEBRN CN1C(=O)C/C(=N\NC(N)=S)C1=O ZINC000040177134 343398019 /nfs/dbraw/zinc/39/80/19/343398019.db2.gz CKPAKPUILPQFME-FPYGCLRLSA-N 0 0 200.223 -1.436 40 30 BAEBRN NC1=C(N2CC2)C(=O)C(N)=C(N2CC2)C1=O ZINC000043427279 181338325 /nfs/dbraw/zinc/33/83/25/181338325.db2.gz DVQQTSYUTWYAIS-UHFFFAOYSA-N 0 0 220.232 -1.890 40 30 BAEBRN CC(=NNC(N)=S)c1c[nH]c(=O)[nH]c1=O ZINC000056635548 188301414 /nfs/dbraw/zinc/30/14/14/188301414.db2.gz HNXKKKMGPWOBHI-QDEBKDIKSA-N 0 0 227.249 -1.380 40 30 BAEBRN C#CCNC(=O)C1=CCN(S(C)(=O)=O)C1 ZINC000057467353 187273116 /nfs/dbraw/zinc/27/31/16/187273116.db2.gz ZUNQUOVIXGBMGK-UHFFFAOYSA-N 0 0 228.273 -1.063 40 30 BAEBRN CS(=O)(=O)N1CCN(C/C(N)=N/O)CC1 ZINC000058880850 343789871 /nfs/dbraw/zinc/78/98/71/343789871.db2.gz YGSBYRRGGRKYKA-UHFFFAOYSA-N 0 0 236.297 -1.690 40 30 BAEBRN N/C(=N\O)c1cn(C2CC2)c(=O)[nH]c1=O ZINC000062710772 385688253 /nfs/dbraw/zinc/68/82/53/385688253.db2.gz ZERMVEZENGELIR-UHFFFAOYSA-N 0 0 210.193 -1.034 40 30 BAEBRN O=S1(=O)OCCOS(=O)(=O)C1F ZINC000073259028 182916444 /nfs/dbraw/zinc/91/64/44/182916444.db2.gz UZFQDPJMWANVCH-UHFFFAOYSA-N 0 0 220.199 -1.054 40 30 BAEBRN N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2 ZINC000084403475 181093384 /nfs/dbraw/zinc/09/33/84/181093384.db2.gz IAWXTSMHXFRLQR-UHFFFAOYSA-N 0 0 230.139 -1.228 40 30 in-vivo BAEBRN OC[C@@H](O)COCC#CCOC[C@H](O)CO ZINC000095864305 183113287 /nfs/dbraw/zinc/11/32/87/183113287.db2.gz HJLMFDJVLDVHIV-NXEZZACHSA-N 0 0 234.248 -2.271 40 30 BAEBRN OC[C@@H](O)COCC#CCOC[C@@H](O)CO ZINC000095864306 183144495 /nfs/dbraw/zinc/14/44/95/183144495.db2.gz HJLMFDJVLDVHIV-AOOOYVTPSA-N 0 0 234.248 -2.271 40 30 BAEBRN OC[C@H](O)COCC#CCOC[C@@H](O)CO ZINC000095864307 183143864 /nfs/dbraw/zinc/14/38/64/183143864.db2.gz HJLMFDJVLDVHIV-UWVGGRQHSA-N 0 0 234.248 -2.271 40 30 BAEBRN CN1C(=O)N(C)C(=O)C([N+](=O)[O-])([N+](=O)[O-])C1=O ZINC000096675112 191141912 /nfs/dbraw/zinc/14/19/12/191141912.db2.gz HNNWQDGXIMTVJA-UHFFFAOYSA-N 0 0 246.135 -1.714 40 30 BAEBRN Cc1cn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O ZINC000098065330 384587612 /nfs/dbraw/zinc/58/76/12/384587612.db2.gz AXBTVCCVDAUCIY-AZRUVXNYSA-N 0 0 240.215 -1.498 40 30 BAEBRN Cc1cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O ZINC000098065331 179560630 /nfs/dbraw/zinc/56/06/30/179560630.db2.gz AXBTVCCVDAUCIY-BMLSCUAFSA-N 0 0 240.215 -1.498 40 30 BAEBRN O=c1cc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000100018888 384608941 /nfs/dbraw/zinc/60/89/41/384608941.db2.gz WIRVQQCUKDPURA-ZQNVIIHSSA-N 0 0 243.215 -2.260 40 30 BAEBRN O=c1cc(O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000100018891 384609196 /nfs/dbraw/zinc/60/91/96/384609196.db2.gz WIRVQQCUKDPURA-JZKKDOLYSA-N 0 0 243.215 -2.260 40 30 BAEBRN O=c1cc(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000100018896 384609210 /nfs/dbraw/zinc/60/92/10/384609210.db2.gz WIRVQQCUKDPURA-NORCUCSASA-N 0 0 243.215 -2.260 40 30 BAEBRN O=c1cc(O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000100018900 384609353 /nfs/dbraw/zinc/60/93/53/384609353.db2.gz WIRVQQCUKDPURA-QRYDPKPESA-N 0 0 243.215 -2.260 40 30 BAEBRN O=S1(=O)OCOS(=O)(=O)OCO1 ZINC000100498923 487945864 /nfs/dbraw/zinc/94/58/64/487945864.db2.gz YBIMAZZFYMAZRP-UHFFFAOYSA-N 0 0 220.180 -1.529 40 30 BAEBRN CN1C(=O)C(=NNC(N)=S)C(=O)N(C)C1=O ZINC000102172156 384516591 /nfs/dbraw/zinc/51/65/91/384516591.db2.gz TXICANJIQHSRHE-UHFFFAOYSA-N 0 0 243.248 -1.774 40 30 BAEBRN CNC1=C(N2CC2)C(=O)C(NC)=C(N2CC2)C1=O ZINC000103296498 173322289 /nfs/dbraw/zinc/32/22/89/173322289.db2.gz VTBCDAHQYBQOLF-UHFFFAOYSA-N 0 0 248.286 -1.369 40 30 BAEBRN Cn1c2c(c(=O)n(C)c1=O)[C@H](C=O)C(=O)N2 ZINC000104187635 384810055 /nfs/dbraw/zinc/81/00/55/384810055.db2.gz XVSGEOLHLTVVNL-BYPYZUCNSA-N 0 0 223.188 -1.681 40 30 BAEBRN Cn1c2c(c(=O)n(C)c1=O)[C@@H](C=O)C(=O)N2 ZINC000104187638 384811630 /nfs/dbraw/zinc/81/16/30/384811630.db2.gz XVSGEOLHLTVVNL-SCSAIBSYSA-N 0 0 223.188 -1.681 40 30 BAEBRN COC(=N)/C(C#N)=N/[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000104193046 187804548 /nfs/dbraw/zinc/80/45/48/187804548.db2.gz OUCXNIADNKNBJI-FPBYRPASSA-N 0 0 243.219 -1.986 40 30 BAEBRN C[S@](=O)C=C(NN)C(=C[S@@](C)=O)NN ZINC000104239416 491128163 /nfs/dbraw/zinc/12/81/63/491128163.db2.gz LJDFMJZTDGFTHJ-HFKIYBIPSA-N 0 0 238.338 -1.627 40 30 BAEBRN C[S@](=O)C=C(NN)C(=C[S@@](C)=O)NN ZINC000104239422 177490534 /nfs/dbraw/zinc/49/05/34/177490534.db2.gz LJDFMJZTDGFTHJ-BROKEFBLSA-N 0 0 238.338 -1.627 40 30 BAEBRN NC(=S)N/N=C\C=N/NC(N)=S ZINC000104332270 181318585 /nfs/dbraw/zinc/31/85/85/181318585.db2.gz BZKLDUBXTMDNMW-NDBDHSCESA-N 0 0 204.284 -1.376 40 30 BAEBRN NC(=S)N/N=C/C=N\NC(N)=S ZINC000104332275 181318548 /nfs/dbraw/zinc/31/85/48/181318548.db2.gz BZKLDUBXTMDNMW-JOTJMYPPSA-N 0 0 204.284 -1.376 40 30 BAEBRN NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO ZINC000110274213 368410596 /nfs/dbraw/zinc/41/05/96/368410596.db2.gz WOOLWGHQYCIONW-ZYIDGPEISA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO ZINC000110274216 368410430 /nfs/dbraw/zinc/41/04/30/368410430.db2.gz WOOLWGHQYCIONW-AWUGRMDXSA-N 0 0 223.254 -3.120 40 30 BAEBRN C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000138315226 360560993 /nfs/dbraw/zinc/56/09/93/360560993.db2.gz DSKUDOWHGLWCBQ-DFTQBPQZSA-N 0 0 218.205 -2.564 40 30 in-vitro BAEBRN NC(=S)N/N=C\[C@H](O)[C@H](O)[C@@H](O)CO ZINC000138386556 344324304 /nfs/dbraw/zinc/32/43/04/344324304.db2.gz WOOLWGHQYCIONW-YWEQEIKMSA-N 0 0 223.254 -3.120 40 30 BAEBRN C=CCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O ZINC000141880321 373057631 /nfs/dbraw/zinc/05/76/31/373057631.db2.gz VDMLDFBLAQXIKZ-GOFVFXDOSA-N 0 0 220.221 -2.011 40 30 BAEBRN O=C(ON1C(=O)CCC1=O)[C@@H]1CCC(=O)N1 ZINC000145828804 368413686 /nfs/dbraw/zinc/41/36/86/368413686.db2.gz OGTUFHNZGGCASJ-YFKPBYRVSA-N 0 0 226.188 -1.128 40 30 BAEBRN NC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO ZINC000253577042 364690199 /nfs/dbraw/zinc/69/01/99/364690199.db2.gz WOOLWGHQYCIONW-CFHIVEOFSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO ZINC000253577043 364689515 /nfs/dbraw/zinc/68/95/15/364689515.db2.gz WOOLWGHQYCIONW-MBQBHNJVSA-N 0 0 223.254 -3.120 40 30 BAEBRN NC(=S)NN=CC=NNC(N)=S ZINC000255003836 527110176 /nfs/dbraw/zinc/11/01/76/527110176.db2.gz BZKLDUBXTMDNMW-UHFFFAOYSA-N 0 0 204.284 -1.376 40 30 BAEBRN C=CCN1C[C@@H](O)[C@H](NC(=O)COC)C1 ZINC000257200619 166357888 /nfs/dbraw/zinc/35/78/88/166357888.db2.gz AECFMQVMLHXQGS-RKDXNWHRSA-N 0 0 214.265 -1.020 40 30 BAEBRN CC(C)(C#N)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257523050 518506552 /nfs/dbraw/zinc/50/65/52/518506552.db2.gz QLTCHMYAEJEXBT-PQFOHKHZSA-N 0 0 247.247 -1.895 40 30 BAEBRN N#CCC(=O)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000388154587 358091195 /nfs/dbraw/zinc/09/11/95/358091195.db2.gz PEAUVAOADFGAGQ-OLQVQODUSA-N 0 0 207.189 -1.369 40 30 BAEBRN N#CCC(=O)N1C[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000388154588 358090806 /nfs/dbraw/zinc/09/08/06/358090806.db2.gz PEAUVAOADFGAGQ-PHDIDXHHSA-N 0 0 207.189 -1.369 40 30 BAEBRN N#CCC(=O)N1C[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000388154589 343810412 /nfs/dbraw/zinc/81/04/12/343810412.db2.gz PEAUVAOADFGAGQ-WDSKDSINSA-N 0 0 207.189 -1.369 40 30 BAEBRN CN1C(=O)[C@H]2CN(C(=O)CC#N)C[C@@H]2C1=O ZINC000409424539 350475806 /nfs/dbraw/zinc/47/58/06/350475806.db2.gz CKZRWAZFCZFPDL-BQBZGAKWSA-N 0 0 221.216 -1.027 40 30 BAEBRN CN1C(=O)[C@H]2CN(C(=O)CC#N)C[C@H]2C1=O ZINC000409424544 385331567 /nfs/dbraw/zinc/33/15/67/385331567.db2.gz CKZRWAZFCZFPDL-KNVOCYPGSA-N 0 0 221.216 -1.027 40 30 BAEBRN CN1C(=O)[C@@H]2CN(C(=O)CC#N)C[C@H]2C1=O ZINC000409424545 385331534 /nfs/dbraw/zinc/33/15/34/385331534.db2.gz CKZRWAZFCZFPDL-RNFRBKRXSA-N 0 0 221.216 -1.027 40 30 BAEBRN CCNC1=N[C@@H]2[C@@H](O[C@H](CO)[C@H](O)[C@H]2O)S1 ZINC000584566816 358061293 /nfs/dbraw/zinc/06/12/93/358061293.db2.gz PPAIMZHKIXDJRN-LQOSVEJXSA-N 0 0 248.304 -1.494 40 30 BAEBRN