smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000000967501 350953473 /nfs/dbraw/zinc/95/34/73/350953473.db2.gz RUOYEBVLSDUGBS-UHFFFAOYSA-N 0 0 203.179 -0.363 10 5 BBBERN C[N+](C)(C)CCC[C@H](O)[C@H]([NH3+])C(=O)[O-] ZINC000001532908 571680121 /nfs/dbraw/zinc/68/01/21/571680121.db2.gz ZRJHLGYVUCPZNH-YUMQZZPRSA-O 0 0 205.278 -0.754 10 5 endogenous,in-man BBBERN C[N+](C)(C)CCC[C@@H](O)[C@H]([NH3+])C(=O)[O-] ZINC000001532909 571679991 /nfs/dbraw/zinc/67/99/91/571679991.db2.gz ZRJHLGYVUCPZNH-SFYZADRCSA-O 0 0 205.278 -0.754 10 5 endogenous,in-man BBBERN O=C(NC[C@H](O)CO)c1ccc([N+](=O)[O-])s1 ZINC000001570741 182233842 /nfs/dbraw/zinc/23/38/42/182233842.db2.gz CMKXEPRNNSIAPL-YFKPBYRVSA-N 0 0 246.244 -0.261 10 5 BBBERN O=c1nc2ccc([N+](=O)[O-])cc2[n+]([O-])[nH]1 ZINC000001620152 183009886 /nfs/dbraw/zinc/00/98/86/183009886.db2.gz WZYFVLNMNMFAEC-UHFFFAOYSA-N 0 0 208.133 -0.535 10 5 BBBERN O=[N+]([O-])c1nccn1COC(CO)CO ZINC000001914444 188335064 /nfs/dbraw/zinc/33/50/64/188335064.db2.gz DWSFCAKOSWFTCK-UHFFFAOYSA-N 0 0 217.181 -0.881 10 5 BBBERN C[C@@H]1CN1C[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000005115895 176322576 /nfs/dbraw/zinc/32/25/76/176322576.db2.gz AFLZZBWHQVDQKY-OZQNEODRSA-N 0 0 226.236 -0.144 10 5 BBBERN CC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000005160354 717099065 /nfs/dbraw/zinc/09/90/65/717099065.db2.gz UWNPJVFSZBPJQO-QMMMGPOBSA-O 0 0 203.262 -0.328 10 5 BBBERN CC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000005160437 717099443 /nfs/dbraw/zinc/09/94/43/717099443.db2.gz UWNPJVFSZBPJQO-MRVPVSSYSA-O 0 0 203.262 -0.328 10 5 BBBERN NC(=O)CCN(C=O)c1ncc([N+](=O)[O-])s1 ZINC000005371675 181222818 /nfs/dbraw/zinc/22/28/18/181222818.db2.gz WOWYCMINZHTTRO-UHFFFAOYSA-N 0 0 244.232 -0.111 10 5 BBBERN CC(=O)CCn1nc([N+](=O)[O-])nc1N1CC1 ZINC000005431135 188269299 /nfs/dbraw/zinc/26/92/99/188269299.db2.gz IIBYIUDIVZPZKG-UHFFFAOYSA-N 0 0 225.208 -0.015 10 5 BBBERN CCOC(=O)[C@@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000005502100 170256259 /nfs/dbraw/zinc/25/62/59/170256259.db2.gz HHKHJDRAKMTAIE-LURJTMIESA-N 0 0 229.192 -0.285 10 5 BBBERN Nc1cc2[nH]c(=O)[nH]c(=O)c2cc1[N+](=O)[O-] ZINC000005580400 181691449 /nfs/dbraw/zinc/69/14/49/181691449.db2.gz JZSAGEZYDMVIKN-UHFFFAOYSA-N 0 0 222.160 -0.293 10 5 BBBERN O=[N+]([O-])c1ncn(-c2nc(Cl)n[nH]2)n1 ZINC000005740436 347223493 /nfs/dbraw/zinc/22/34/93/347223493.db2.gz BXIKJAWJJCXBQB-UHFFFAOYSA-N 0 0 215.560 -0.053 10 5 BBBERN Nn1c(=O)[nH]c2cccc([N+](=O)[O-])c2c1=O ZINC000005801238 342767535 /nfs/dbraw/zinc/76/75/35/342767535.db2.gz ILHCMDKFPLSKDC-UHFFFAOYSA-N 0 0 222.160 -0.688 10 5 BBBERN O=C(Cn1ccnc1[N+](=O)[O-])NCCF ZINC000005975083 182070824 /nfs/dbraw/zinc/07/08/24/182070824.db2.gz JDEQUZYNZXTLAX-UHFFFAOYSA-N 0 0 216.172 -0.123 10 5 BBBERN O=[N+]([O-])c1cnc2n1CCS2(=O)=O ZINC000005983614 182959230 /nfs/dbraw/zinc/95/92/30/182959230.db2.gz RQNUDAFCGARECH-UHFFFAOYSA-N 0 0 203.179 -0.421 10 5 BBBERN C[C@@]1(O)C[N+](C)(C)C[C@H](CC(=O)[O-])O1 ZINC000006067378 717103396 /nfs/dbraw/zinc/10/33/96/717103396.db2.gz WAAJAUDCIOFWJE-CBAPKCEASA-O 0 0 204.246 -0.355 10 5 BBBERN Cn1cnc([N+](=O)[O-])c1S(C)(=O)=O ZINC000006146031 180774391 /nfs/dbraw/zinc/77/43/91/180774391.db2.gz PARSHOLGHQRIIZ-UHFFFAOYSA-N 0 0 205.195 -0.268 10 5 BBBERN Cn1cc([N+](=O)[O-])nc1S(C)(=O)=O ZINC000006184640 180675090 /nfs/dbraw/zinc/67/50/90/180675090.db2.gz LOEPQBKUIIRSRZ-UHFFFAOYSA-N 0 0 205.195 -0.268 10 5 BBBERN CNC(=O)CNc1c([N+](=O)[O-])ncn1C ZINC000008338326 173278426 /nfs/dbraw/zinc/27/84/26/173278426.db2.gz OCHMNIOVWOUEKJ-UHFFFAOYSA-N 0 0 213.197 -0.514 10 5 BBBERN Cn1cnc([N+](=O)[O-])c1N1CC[NH2+]CC1 ZINC000012504987 370884384 /nfs/dbraw/zinc/88/43/84/370884384.db2.gz YAZIOABODNUXKV-UHFFFAOYSA-N 0 0 211.225 -0.262 10 5 BBBERN CCOC(=O)[C@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000013207576 170278409 /nfs/dbraw/zinc/27/84/09/170278409.db2.gz HHKHJDRAKMTAIE-ZCFIWIBFSA-N 0 0 229.192 -0.285 10 5 BBBERN Cn1cnc([N+](=O)[O-])c1SCC(N)=O ZINC000013209770 384539082 /nfs/dbraw/zinc/53/90/82/384539082.db2.gz XOCKNIDKCQUYLP-UHFFFAOYSA-N 0 0 216.222 -0.094 10 5 BBBERN C[N+](C)(C)C[C@H]1[C@@H](C(=O)[O-])[C@H]1C(N)=O ZINC000013354865 717108051 /nfs/dbraw/zinc/10/80/51/717108051.db2.gz CDTNEFRBOKCSEE-DSYKOEDSSA-O 0 0 201.246 -0.875 10 5 BBBERN C[N+](C)(C)C[C@@H]1[C@@H](C(N)=O)[C@@H]1C(=O)[O-] ZINC000013354873 717107728 /nfs/dbraw/zinc/10/77/28/717107728.db2.gz CDTNEFRBOKCSEE-FSDSQADBSA-O 0 0 201.246 -0.875 10 5 BBBERN C[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000013383609 525702560 /nfs/dbraw/zinc/70/25/60/525702560.db2.gz UEFRDQSMQXDWTO-DTWKUNHWSA-O 0 0 248.299 -0.150 10 5 in-vitro BBBERN C[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000013383610 525748030 /nfs/dbraw/zinc/74/80/30/525748030.db2.gz UEFRDQSMQXDWTO-RKDXNWHRSA-O 0 0 248.299 -0.150 10 5 in-vitro BBBERN O=[N+]([O-])c1nccn1[C@@H]1C=C[C@H](O)[C@@H](CO)O1 ZINC000017129862 188460887 /nfs/dbraw/zinc/46/08/87/188460887.db2.gz CJRBQXDMCWCHBW-RNJXMRFFSA-N 0 0 241.203 -0.402 10 5 BBBERN C[C@@H]1CN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000017140189 176322502 /nfs/dbraw/zinc/32/25/02/176322502.db2.gz AFLZZBWHQVDQKY-BRHZVYESSA-N 0 0 226.236 -0.144 10 5 BBBERN C[C@H]1CN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-] ZINC000017140191 177279438 /nfs/dbraw/zinc/27/94/38/177279438.db2.gz AFLZZBWHQVDQKY-KNTUYYKSSA-N 0 0 226.236 -0.144 10 5 BBBERN NC(=O)CN1c2ccc([N+](=O)[O-])cc2C(=O)C1=O ZINC000019966793 181229365 /nfs/dbraw/zinc/22/93/65/181229365.db2.gz AHCDGWCGKVRDDE-UHFFFAOYSA-N 0 0 249.182 -0.391 10 5 BBBERN CNS(=O)(=O)c1ccc(NN)c([N+](=O)[O-])c1 ZINC000021960090 173409789 /nfs/dbraw/zinc/40/97/89/173409789.db2.gz YZDPDYVDXCEWNB-UHFFFAOYSA-N 0 0 246.248 -0.212 10 5 BBBERN Cc1nc(S(N)(=O)=O)ccc1[N+](=O)[O-] ZINC000021993595 180028291 /nfs/dbraw/zinc/02/82/91/180028291.db2.gz CRIZXLYCAWYAKI-UHFFFAOYSA-N 0 0 217.206 -0.054 10 5 BBBERN NS(=O)(=O)c1cncc([N+](=O)[O-])c1 ZINC000028769901 371650690 /nfs/dbraw/zinc/65/06/90/371650690.db2.gz DGOADAPOUXCHCC-UHFFFAOYSA-N 0 0 203.179 -0.363 10 5 BBBERN NS(=O)(=O)c1cnccc1[N+](=O)[O-] ZINC000028770803 181532435 /nfs/dbraw/zinc/53/24/35/181532435.db2.gz WXEPMFILZGAPQD-UHFFFAOYSA-N 0 0 203.179 -0.363 10 5 BBBERN NS(=O)(=O)c1cc([N+](=O)[O-])ccn1 ZINC000028771723 181530224 /nfs/dbraw/zinc/53/02/24/181530224.db2.gz DUASLTXMXXWORM-UHFFFAOYSA-N 0 0 203.179 -0.363 10 5 BBBERN COC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000029230969 717117769 /nfs/dbraw/zinc/11/77/69/717117769.db2.gz MOFPNMFEGRYMAO-ZETCQYMHSA-O 0 0 219.261 -0.108 10 5 BBBERN COC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000029230974 717117807 /nfs/dbraw/zinc/11/78/07/717117807.db2.gz MOFPNMFEGRYMAO-SSDOTTSWSA-O 0 0 219.261 -0.108 10 5 BBBERN C[N+](C)(C)C[C@@H](CC(=O)[O-])NC(N)=O ZINC000029232556 717117911 /nfs/dbraw/zinc/11/79/11/717117911.db2.gz QACFEMAHRBRUMU-ZCFIWIBFSA-O 0 0 204.250 -0.796 10 5 BBBERN C[N+](C)(C)C[C@H](CC(=O)[O-])NC(N)=O ZINC000029232562 717117713 /nfs/dbraw/zinc/11/77/13/717117713.db2.gz QACFEMAHRBRUMU-LURJTMIESA-O 0 0 204.250 -0.796 10 5 BBBERN O=[N+]([O-])c1nccnc1NC[C@@H](O)CO ZINC000029346729 187593165 /nfs/dbraw/zinc/59/31/65/187593165.db2.gz SARBWROXWNPLST-RXMQYKEDSA-N 0 0 214.181 -0.850 10 5 BBBERN NC(=O)c1ccc(C(N)=O)c([N+](=O)[O-])c1 ZINC000032232448 181294773 /nfs/dbraw/zinc/29/47/73/181294773.db2.gz KTBCABLQCOTTPG-UHFFFAOYSA-N 0 0 209.161 -0.207 10 5 BBBERN Cn1c([C@](C)(O)CO)cnc1[N+](=O)[O-] ZINC000033852958 180625762 /nfs/dbraw/zinc/62/57/62/180625762.db2.gz VOPHBLDEDGYMME-SSDOTTSWSA-N 0 0 201.182 -0.472 10 5 BBBERN Cn1c([C@@](C)(O)CO)cnc1[N+](=O)[O-] ZINC000033852959 180624910 /nfs/dbraw/zinc/62/49/10/180624910.db2.gz VOPHBLDEDGYMME-ZETCQYMHSA-N 0 0 201.182 -0.472 10 5 BBBERN C[N+]1(c2nc(N)nc(=O)[n-]2)CCOCC1 ZINC000033986560 717124063 /nfs/dbraw/zinc/12/40/63/717124063.db2.gz AGFJQLCSJLBRNR-UHFFFAOYSA-O 0 0 212.233 -0.873 10 5 BBBERN C[N+](C)(C)C[C@@H]1[C@@H](C(N)=O)[C@H]1C(=O)[O-] ZINC000034076498 717124027 /nfs/dbraw/zinc/12/40/27/717124027.db2.gz CDTNEFRBOKCSEE-QYNIQEEDSA-O 0 0 201.246 -0.875 10 5 BBBERN NC(=O)CNc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000035084611 181236656 /nfs/dbraw/zinc/23/66/56/181236656.db2.gz HEBVQVLAHUTBNO-UHFFFAOYSA-N 0 0 238.203 -0.409 10 5 BBBERN Cc1nn(CC(=O)NCCO)c(C)c1[N+](=O)[O-] ZINC000035100777 180384393 /nfs/dbraw/zinc/38/43/93/180384393.db2.gz LQVVPKBYVUAGAH-UHFFFAOYSA-N 0 0 242.235 -0.483 10 5 BBBERN C[C@@H](O)CNC(=O)CCn1cnc([N+](=O)[O-])c1 ZINC000035203053 175976612 /nfs/dbraw/zinc/97/66/12/175976612.db2.gz PYJOEQSGGPWFPL-SSDOTTSWSA-N 0 0 242.235 -0.322 10 5 BBBERN C[C@H](CO)NC(=O)CCn1cnc([N+](=O)[O-])c1 ZINC000035203946 176702512 /nfs/dbraw/zinc/70/25/12/176702512.db2.gz HYWRCVMIKZUBAX-SSDOTTSWSA-N 0 0 242.235 -0.322 10 5 BBBERN O=C(COc1cccnc1[N+](=O)[O-])NCCO ZINC000035650143 182004357 /nfs/dbraw/zinc/00/43/57/182004357.db2.gz VOPVPONKDMJCBD-UHFFFAOYSA-N 0 0 241.203 -0.523 10 5 BBBERN O=C(CO)[C@H](O)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000036373741 388021149 /nfs/dbraw/zinc/02/11/49/388021149.db2.gz AVLVYCQIVULSGC-ZJUUUORDSA-N 0 0 241.199 -0.450 10 5 BBBERN COC(=O)c1nn(C)c(C(=O)OC)c1[N+](=O)[O-] ZINC000036427672 361129276 /nfs/dbraw/zinc/12/92/76/361129276.db2.gz RXWNPJMZYVWAQP-UHFFFAOYSA-N 0 0 243.175 -0.099 10 5 BBBERN Cc1nn(C)c(NCC(N)=O)c1[N+](=O)[O-] ZINC000036749222 180358185 /nfs/dbraw/zinc/35/81/85/180358185.db2.gz AZIIZMADKAZORL-UHFFFAOYSA-N 0 0 213.197 -0.466 10 5 BBBERN CNC(=O)CNc1c([N+](=O)[O-])c(C)nn1C ZINC000036749333 173278341 /nfs/dbraw/zinc/27/83/41/173278341.db2.gz BTTGXSPBFIPYCS-UHFFFAOYSA-N 0 0 227.224 -0.205 10 5 BBBERN Cc1nn(C)c(N[C@@H](C)C(N)=O)c1[N+](=O)[O-] ZINC000036749403 180358146 /nfs/dbraw/zinc/35/81/46/180358146.db2.gz WFSSDQDUUWWTNY-YFKPBYRVSA-N 0 0 227.224 -0.078 10 5 BBBERN Cc1nn(C)c(N[C@H](C)C(N)=O)c1[N+](=O)[O-] ZINC000036749404 180360644 /nfs/dbraw/zinc/36/06/44/180360644.db2.gz WFSSDQDUUWWTNY-RXMQYKEDSA-N 0 0 227.224 -0.078 10 5 BBBERN NC(=O)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000037249226 181235122 /nfs/dbraw/zinc/23/51/22/181235122.db2.gz FKBZXGHSZDWGBA-UHFFFAOYSA-N 0 0 241.178 -0.051 10 5 BBBERN O=C(CO)[C@@H](O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000038247244 372526592 /nfs/dbraw/zinc/52/65/92/372526592.db2.gz AVLVYCQIVULSGC-VHSXEESVSA-N 0 0 241.199 -0.450 10 5 BBBERN Cc1nc([N+](=O)[O-])cn1C[C@@H](O)CO ZINC000038293164 368324968 /nfs/dbraw/zinc/32/49/68/368324968.db2.gz DKCGGPOLDHYRCJ-ZCFIWIBFSA-N 0 0 201.182 -0.547 10 5 BBBERN C[N+](C)(C)C[C@]1(C(=O)[O-])CCC(=O)N1 ZINC000038338995 717126057 /nfs/dbraw/zinc/12/60/57/717126057.db2.gz QYCLCESTKNNURK-VIFPVBQESA-O 0 0 201.246 -0.574 10 5 BBBERN C[C@H](O)Cn1nc([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000038890605 177003483 /nfs/dbraw/zinc/00/34/83/177003483.db2.gz GTFCCIIYLFWOSB-VKHMYHEASA-N 0 0 217.141 -0.525 10 5 BBBERN C[C@@H](O)Cn1nc([N+](=O)[O-])nc1[N+](=O)[O-] ZINC000038890609 187317829 /nfs/dbraw/zinc/31/78/29/187317829.db2.gz GTFCCIIYLFWOSB-GSVOUGTGSA-N 0 0 217.141 -0.525 10 5 BBBERN COCCn1nc(C)c([N+](=O)[O-])c1C(N)=O ZINC000039111090 188110434 /nfs/dbraw/zinc/11/04/34/188110434.db2.gz GCGRYRKLTZPTAK-UHFFFAOYSA-N 0 0 228.208 -0.155 10 5 BBBERN O=[N+]([O-])c1ncn(-c2nc([N+](=O)[O-])n[nH]2)n1 ZINC000039236625 372912244 /nfs/dbraw/zinc/91/22/44/372912244.db2.gz ICIRWEOECPDTAX-UHFFFAOYSA-N 0 0 226.112 -0.798 10 5 BBBERN Cc1nnnn1-c1nc([N+](=O)[O-])nn1C ZINC000039248532 180453452 /nfs/dbraw/zinc/45/34/52/180453452.db2.gz JOROGYDPALBEFQ-UHFFFAOYSA-N 0 0 210.157 -0.993 10 5 BBBERN Cc1[nH]c(=O)c2c(c1[N+](=O)[O-])CNC2=O ZINC000039410381 372965836 /nfs/dbraw/zinc/96/58/36/372965836.db2.gz CLRITWLHQNIIRF-UHFFFAOYSA-N 0 0 209.161 -0.165 10 5 BBBERN O=c1c2[nH]c(=O)[nH]c(=O)c2n2c3ccccc3n12 ZINC000040176461 352479777 /nfs/dbraw/zinc/47/97/77/352479777.db2.gz XYQXEHNAZDPDDU-UHFFFAOYSA-N 0 0 242.194 -0.480 10 5 BBBERN CNC(=O)CNc1ncc([N+](=O)[O-])cn1 ZINC000040454526 173279053 /nfs/dbraw/zinc/27/90/53/173279053.db2.gz UOQDDZKPECXDBE-UHFFFAOYSA-N 0 0 211.181 -0.457 10 5 BBBERN NN=c1nc[nH]c(N2CCOCC2)c1[N+](=O)[O-] ZINC000040609884 132348104 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