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)NC1=CC(=O)c2nonc2C1=O ZINC000000225091 368520090 /nfs/dbraw/zinc/52/00/90/368520090.db2.gz GGIKJDPZRIOUKR-UHFFFAOYSA-N 0 0 207.145 -0.531 10 30 BBEERN CC(=O)O/N=C1/C=Cc2c(no[n+]2[O-])C1=O ZINC000000493838 188099784 /nfs/dbraw/zinc/09/97/84/188099784.db2.gz NFZSJXTYTCVSEP-UITAMQMPSA-N 0 0 223.144 -0.563 10 30 BBEERN N#Cc1nonc1Oc1nonc1C#N ZINC000001295935 181177607 /nfs/dbraw/zinc/17/76/07/181177607.db2.gz RFFXWWLOSBVICP-UHFFFAOYSA-N 0 0 204.105 -0.012 10 30 BBEERN CN=C(NC#N)NCCCc1c[nH]cn1 ZINC000001544122 188159923 /nfs/dbraw/zinc/15/99/23/188159923.db2.gz CXTGREPICTYOGB-UHFFFAOYSA-N 0 0 206.253 -0.012 10 30 in-vitro BBEERN C=C1C(=O)C(N2CC2)=C(CO)C(=O)C1N1CC1 ZINC000001549189 168088851 /nfs/dbraw/zinc/08/88/51/168088851.db2.gz JKDLOGLNPDVUCX-UHFFFAOYSA-N 0 0 234.255 -0.710 10 30 investigational BBEERN C(COC[C@H]1CO1)OCCOC[C@H]1CO1 ZINC000001604593 187408825 /nfs/dbraw/zinc/40/88/25/187408825.db2.gz SEFYJVFBMNOLBK-UWVGGRQHSA-N 0 0 218.249 -0.166 10 30 BBEERN C(COC[C@@H]1CO1)OCCOC[C@@H]1CO1 ZINC000001604594 383912857 /nfs/dbraw/zinc/91/28/57/383912857.db2.gz SEFYJVFBMNOLBK-NXEZZACHSA-N 0 0 218.249 -0.166 10 30 BBEERN C[NH2+]CCCNC(=O)/C(=N/[O-])c1ccccn1 ZINC000001766038 173347525 /nfs/dbraw/zinc/34/75/25/173347525.db2.gz QDZBEBTYILIQHR-XNTDXEJSSA-N 0 0 236.275 -0.014 10 30 BBEERN C=CCC1(C[C@H](C)O)C(=O)NC(=O)NC1=O ZINC000002006536 355915366 /nfs/dbraw/zinc/91/53/66/355915366.db2.gz VNLMRPAWAMPLNZ-LURJTMIESA-N 0 0 226.232 -0.314 10 30 in-man BBEERN C=CCOC(=O)N[C@@H](CO)C(=O)OC ZINC000002567635 383976070 /nfs/dbraw/zinc/97/60/70/383976070.db2.gz XPTLNJORYQFACC-LURJTMIESA-N 0 0 203.194 -0.568 10 30 BBEERN CSc1nn(-c2nncn2N)c(N)c1C#N ZINC000002568762 371585589 /nfs/dbraw/zinc/58/55/89/371585589.db2.gz ZHKYEAMIQSZXIL-UHFFFAOYSA-N 0 0 236.264 -0.647 10 30 BBEERN C=C(C)[C@@H](O)[C@H](NC=O)C(=O)OCC ZINC000002576317 133963260 /nfs/dbraw/zinc/96/32/60/133963260.db2.gz APINPQMNSPWPGH-JGVFFNPUSA-N 0 0 201.222 -0.399 10 30 BBEERN CCOC(=O)C(=NNC(N)=S)C(=O)OCC ZINC000002576667 170183601 /nfs/dbraw/zinc/18/36/01/170183601.db2.gz IFAOZPBVNHQZEF-UHFFFAOYSA-N 0 0 247.276 -0.698 10 30 BBEERN N#Cc1nn(COCCO)c2ncnc(N)c12 ZINC000003590174 188101867 /nfs/dbraw/zinc/10/18/67/188101867.db2.gz SIKQODOYOJZCFR-UHFFFAOYSA-N 0 0 234.219 -0.753 10 30 BBEERN C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000003819454 166213343 /nfs/dbraw/zinc/21/33/43/166213343.db2.gz OSYWBJSVKUFFSU-SKDRFNHKSA-N 0 0 248.238 -0.706 10 30 investigational BBEERN CC(=O)N(O)CCCC[C@H]([NH3+])C(=O)[O-] ZINC000004096260 560193914 /nfs/dbraw/zinc/19/39/14/560193914.db2.gz YXKGOSZASIKYPU-ZETCQYMHSA-N 0 0 204.226 -0.194 10 30 in-vitro BBEERN C=CCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000004110803 388391107 /nfs/dbraw/zinc/39/11/07/388391107.db2.gz LQRXDRFPMGEPQP-SSDOTTSWSA-N 0 0 239.318 -0.721 10 30 BBEERN C=CCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000004110804 388391048 /nfs/dbraw/zinc/39/10/48/388391048.db2.gz LQRXDRFPMGEPQP-ZETCQYMHSA-N 0 0 239.318 -0.721 10 30 BBEERN C=CCC1(C[C@@H](C)O)C(=O)NC(=O)NC1=O ZINC000004214225 355353714 /nfs/dbraw/zinc/35/37/14/355353714.db2.gz VNLMRPAWAMPLNZ-ZCFIWIBFSA-N 0 0 226.232 -0.314 10 30 in-man BBEERN C=CCc1nnnn1[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 ZINC000004259542 388396980 /nfs/dbraw/zinc/39/69/80/388396980.db2.gz JUVNMMQESFKFJV-MVHNUAHISA-N 0 0 238.247 -0.899 10 30 BBEERN COC(=O)CC(=O)N[C@@H](CS)C(=O)OC ZINC000004282418 342745891 /nfs/dbraw/zinc/74/58/91/342745891.db2.gz CNOXYVAYWPHBHJ-YFKPBYRVSA-N 0 0 235.261 -0.863 10 30 BBEERN COC(=O)CC(=O)N[C@H](CS)C(=O)OC ZINC000004282424 342746012 /nfs/dbraw/zinc/74/60/12/342746012.db2.gz CNOXYVAYWPHBHJ-RXMQYKEDSA-N 0 0 235.261 -0.863 10 30 BBEERN NC(=[NH2+])NCCSC[C@@H](CS)C(=O)[O-] ZINC000005113820 384466229 /nfs/dbraw/zinc/46/62/29/384466229.db2.gz AKPKWZRKZOAAAZ-RXMQYKEDSA-N 0 0 237.350 -0.376 10 30 in-vitro BBEERN NC(=[NH2+])NCCSC[C@H](CS)C(=O)[O-] ZINC000005113827 256769974 /nfs/dbraw/zinc/76/99/74/256769974.db2.gz AKPKWZRKZOAAAZ-YFKPBYRVSA-N 0 0 237.350 -0.376 10 30 in-vitro BBEERN CC(C)(C)C1=NN[C@@H](S)N(N)C1=O ZINC000005138225 166542297 /nfs/dbraw/zinc/54/22/97/166542297.db2.gz UEEQZFBEGRGQGN-ZCFIWIBFSA-N 0 0 202.283 -0.093 10 30 BBEERN CC(C)=C[C@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O ZINC000005159029 187242086 /nfs/dbraw/zinc/24/20/86/187242086.db2.gz MBXKEYXHJAZKBP-GISOBZBCSA-N 0 0 210.229 -0.049 10 30 BBEERN CC(C)=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O ZINC000005159127 345081093 /nfs/dbraw/zinc/08/10/93/345081093.db2.gz MBXKEYXHJAZKBP-DEKFOEGESA-N 0 0 210.229 -0.049 10 30 BBEERN C=CCn1c(N)cc(=O)n(CC=C)c1=O ZINC000005194050 187248139 /nfs/dbraw/zinc/24/81/39/187248139.db2.gz FWOKREPUUOLKNQ-UHFFFAOYSA-N 0 0 207.233 -0.036 10 30 BBEERN COC[C@@H](O)[C@@H](OC)[C@H](OC)[C@@H](C=O)OC ZINC000005273892 359655647 /nfs/dbraw/zinc/65/56/47/359655647.db2.gz LMWNQPUYOLOJQP-ZYUZMQFOSA-N 0 0 236.264 -0.762 10 30 BBEERN NC(N)=NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005340095 181323496 /nfs/dbraw/zinc/32/34/96/181323496.db2.gz SEKKJROCNHLNON-UHFFFAOYSA-N 0 0 244.232 -0.443 10 30 BBEERN NC(=[NH2+])NCCC[C@@H](CS)C(=O)[O-] ZINC000005411049 181323014 /nfs/dbraw/zinc/32/30/14/181323014.db2.gz JOVIPJZDTSYNNW-YFKPBYRVSA-N 0 0 205.283 -0.329 10 30 in-vivo BBEERN NC(=[NH2+])NCCC[C@H](CS)C(=O)[O-] ZINC000005411109 181322796 /nfs/dbraw/zinc/32/27/96/181322796.db2.gz JOVIPJZDTSYNNW-RXMQYKEDSA-N 0 0 205.283 -0.329 10 30 in-vivo BBEERN [NH3+][C@@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000005419873 571688615 /nfs/dbraw/zinc/68/86/15/571688615.db2.gz ZSRSLWKGWFFVCM-WDSKDSINSA-N 0 0 218.278 -0.681 10 30 endogenous,in-man BBEERN NC(=S)NN=C1CCS(=O)(=O)CC1 ZINC000005426080 342763763 /nfs/dbraw/zinc/76/37/63/342763763.db2.gz CHTJGCLCTOXSCE-UHFFFAOYSA-N 0 0 221.307 -0.616 10 30 BBEERN C#CCn1cc(Br)c(=O)[nH]c1=O ZINC000005828019 351187907 /nfs/dbraw/zinc/18/79/07/351187907.db2.gz MTPQUCUEZUZUCP-UHFFFAOYSA-N 0 0 229.033 -0.068 10 30 BBEERN N#CC1(C#N)C(C#N)(C#N)C1(C#N)C(N)=O ZINC000005828090 181027813 /nfs/dbraw/zinc/02/78/13/181027813.db2.gz HNSXQFFRUCIHGN-UHFFFAOYSA-N 0 0 210.156 -0.938 10 30 BBEERN CC#Cc1c(C)c(=O)[nH]c(=O)n1COCCO ZINC000005853458 188450880 /nfs/dbraw/zinc/45/08/80/188450880.db2.gz AWSAOTZCPBDVQT-UHFFFAOYSA-N 0 0 238.243 -0.817 10 30 BBEERN N#Cc1cn(COCCO)c2ncnc(N)c12 ZINC000005932725 181161101 /nfs/dbraw/zinc/16/11/01/181161101.db2.gz VBCZUGRDGSUCKV-UHFFFAOYSA-N 0 0 233.231 -0.148 10 30 BBEERN N#Cc1cn(C[C@H](O)CO)c2ncnc(N)c12 ZINC000005932727 181161432 /nfs/dbraw/zinc/16/14/32/181161432.db2.gz LYODPVFJQMTFNT-ZETCQYMHSA-N 0 0 233.231 -0.762 10 30 BBEERN N#Cc1cn(C[C@@H](O)CCO)c2ncnc(N)c12 ZINC000005932729 181161211 /nfs/dbraw/zinc/16/12/11/181161211.db2.gz AIDCJUOFUUHEHX-QMMMGPOBSA-N 0 0 247.258 -0.372 10 30 BBEERN N#Cc1cn(C[C@@H](O)CO)c2ncnc(N)c12 ZINC000005932730 181161884 /nfs/dbraw/zinc/16/18/84/181161884.db2.gz LYODPVFJQMTFNT-SSDOTTSWSA-N 0 0 233.231 -0.762 10 30 BBEERN N#Cc1cn(COCCO)c2nc(N)[nH]c(=O)c12 ZINC000005973825 181161150 /nfs/dbraw/zinc/16/11/50/181161150.db2.gz YTXJFKGPFBCZAQ-UHFFFAOYSA-N 0 0 249.230 -0.855 10 30 BBEERN Cc1nn(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1 ZINC000006072180 180390513 /nfs/dbraw/zinc/39/05/13/180390513.db2.gz JEACHLMQCZGTIH-HTQZYQBOSA-N 0 0 211.221 -0.849 10 30 BBEERN Cc1nn(C[C@H]2CO2)c(=O)n1C[C@@H]1CO1 ZINC000006072181 180391490 /nfs/dbraw/zinc/39/14/90/180391490.db2.gz JEACHLMQCZGTIH-SFYZADRCSA-N 0 0 211.221 -0.849 10 30 BBEERN Cc1nn(C[C@@H]2CO2)c(=O)n1C[C@H]1CO1 ZINC000006072182 180390420 /nfs/dbraw/zinc/39/04/20/180390420.db2.gz JEACHLMQCZGTIH-JGVFFNPUSA-N 0 0 211.221 -0.849 10 30 BBEERN Cc1nn(C[C@H]2CO2)c(=O)n1C[C@H]1CO1 ZINC000006072184 180391475 /nfs/dbraw/zinc/39/14/75/180391475.db2.gz JEACHLMQCZGTIH-YUMQZZPRSA-N 0 0 211.221 -0.849 10 30 BBEERN NC(N)=NC(=O)c1nc(Cl)cnc1N ZINC000006091404 181322983 /nfs/dbraw/zinc/32/29/83/181322983.db2.gz PTIMHPOSZRUADS-UHFFFAOYSA-N 0 0 214.616 -0.874 10 30 in-vitro BBEERN N=C(NN=Cc1cccnc1)c1nonc1N ZINC000006472674 181180144 /nfs/dbraw/zinc/18/01/44/181180144.db2.gz YHKUKXYMPFVISQ-WLRTZDKTSA-N 0 0 231.219 -0.214 10 30 BBEERN N#Cc1c(=N)n(O)c2ccccc2[n+]1[O-] ZINC000006584276 350087813 /nfs/dbraw/zinc/08/78/13/350087813.db2.gz KTPUWYZVYDVLTO-UHFFFAOYSA-N 0 0 202.173 -0.137 10 30 BBEERN COC(=O)CSc1nnc(N)n1CC#N ZINC000008015177 173618029 /nfs/dbraw/zinc/61/80/29/173618029.db2.gz SYYOAGVPYUGWSU-UHFFFAOYSA-N 0 0 227.249 -0.351 10 30 BBEERN N#Cc1ccccc1S(=O)(=O)NCC(N)=O ZINC000008058073 181149996 /nfs/dbraw/zinc/14/99/96/181149996.db2.gz GVPAHCMMCJJXBK-UHFFFAOYSA-N 0 0 239.256 -0.678 10 30 BBEERN NC(=O)C1=C(N)N2[C@@H]3CCCC[C@@H]3C[C@H]2C1=O ZINC000012505884 181215336 /nfs/dbraw/zinc/21/53/36/181215336.db2.gz VFRHSXCIVSDCEL-PRJMDXOYSA-N 0 0 235.287 -0.142 10 30 BBEERN NC(=O)C1=C(N)N2[C@@H](C[C@H]3CCCC[C@@H]32)C1=O ZINC000012505885 181215637 /nfs/dbraw/zinc/21/56/37/181215637.db2.gz VFRHSXCIVSDCEL-CSMHCCOUSA-N 0 0 235.287 -0.142 10 30 BBEERN NC(=O)C1=C(N)N2Cc3ccccc3C[C@@H]2C1=O ZINC000012505887 181215034 /nfs/dbraw/zinc/21/50/34/181215034.db2.gz JWNLRNOHJHEUSK-SECBINFHSA-N 0 0 243.266 -0.348 10 30 BBEERN N#CCCSN1C(=O)COCC1=O ZINC000012958142 370991189 /nfs/dbraw/zinc/99/11/89/370991189.db2.gz HEVYHWFLOCFOFG-UHFFFAOYSA-N 0 0 200.219 -0.066 10 30 BBEERN C#CCn1c(=O)c2nc[nH]c2n(C)c1=O ZINC000013473615 188081668 /nfs/dbraw/zinc/08/16/68/188081668.db2.gz HTCXWSNPZFYUKL-UHFFFAOYSA-N 0 0 204.189 -0.944 10 30 BBEERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000013508097 171395510 /nfs/dbraw/zinc/39/55/10/171395510.db2.gz JSZMKEYEVLDPDO-ACZMJKKPSA-N 0 0 234.321 -0.141 10 30 endogenous,in-man BBEERN C=C(C[C@@H]([NH3+])C(=O)[O-])C[C@@H]([NH3+])C(=O)[O-] ZINC000013511447 188524365 /nfs/dbraw/zinc/52/43/65/188524365.db2.gz XHOSYVGVHNEHGK-PHDIDXHHSA-N 0 0 202.210 -0.853 10 30 in-vitro,metabolite BBEERN C=C(C[C@H]([NH3+])C(=O)[O-])C[C@H]([NH3+])C(=O)[O-] ZINC000013511449 188166597 /nfs/dbraw/zinc/16/65/97/188166597.db2.gz XHOSYVGVHNEHGK-WDSKDSINSA-N 0 0 202.210 -0.853 10 30 in-vitro,metabolite BBEERN C=C(C[C@@H]([NH3+])C(=O)[O-])C[C@H]([NH3+])C(=O)[O-] ZINC000013511452 560217929 /nfs/dbraw/zinc/21/79/29/560217929.db2.gz XHOSYVGVHNEHGK-OLQVQODUSA-N 0 0 202.210 -0.853 10 30 in-vitro,metabolite BBEERN [NH3+][C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013541278 571703660 /nfs/dbraw/zinc/70/36/60/571703660.db2.gz ZSRSLWKGWFFVCM-RITPCOANSA-N 0 0 218.278 -0.681 10 30 endogenous,in-man BBEERN NC(=S)N=NCc1ncc(N)cc1N ZINC000013756696 181183740 /nfs/dbraw/zinc/18/37/40/181183740.db2.gz CFOZYZUWMBJGOV-KGVSQERTSA-N 0 0 210.266 -0.176 10 30 BBEERN O=C1C=C(NCCO)C(=O)c2cnccc21 ZINC000013783252 358433134 /nfs/dbraw/zinc/43/31/34/358433134.db2.gz JPUNXFPVVKDHNP-UHFFFAOYSA-N 0 0 218.212 -0.074 10 30 BBEERN NC(N)=NS(=O)(=O)c1cccc(N)c1 ZINC000013808041 181322974 /nfs/dbraw/zinc/32/29/74/181322974.db2.gz IATWKSHAOXWZMQ-UHFFFAOYSA-N 0 0 214.250 -0.769 10 30 BBEERN COc1ccc(S(=O)(=O)N=C(N)N)cc1N ZINC000013808052 175174648 /nfs/dbraw/zinc/17/46/48/175174648.db2.gz OKCVHYIGTYTJCS-UHFFFAOYSA-N 0 0 244.276 -0.761 10 30 BBEERN COC(N)=NS(=O)(=O)C(F)(F)F ZINC000013808080 173491796 /nfs/dbraw/zinc/49/17/96/173491796.db2.gz OFXIKYHLVVHSCG-UHFFFAOYSA-N 0 0 206.145 -0.203 10 30 BBEERN C#CCn1cnc2[nH]c(=O)n(C)c(=O)c21 ZINC000013833541 187650809 /nfs/dbraw/zinc/65/08/09/187650809.db2.gz CKTHOUGRPFWXFH-UHFFFAOYSA-N 0 0 204.189 -0.944 10 30 BBEERN CN1c2ccccc2C[C@H]1C(=O)N=C(N)N ZINC000013906569 398235003 /nfs/dbraw/zinc/23/50/03/398235003.db2.gz CWRMATZHQHHCLY-VIFPVBQESA-N 0 0 218.260 -0.153 10 30 BBEERN C=C1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000016919910 188225634 /nfs/dbraw/zinc/22/56/34/188225634.db2.gz OGHMFWYXBZGWRH-FWWHASMVSA-N 0 0 249.230 -0.827 10 30 BBEERN NC(=O)C1=NN=N/C1=N/NN1CCCC1 ZINC000017160961 181215172 /nfs/dbraw/zinc/21/51/72/181215172.db2.gz PQMNOHACPVOYJY-YRNVUSSQSA-N 0 0 209.213 -0.793 10 30 BBEERN C(COC[C@@H]1CO1)OCCOC[C@H]1CO1 ZINC000017173297 384481216 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