smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C1=N[C@H](C(=O)N[O-])CO1 ZINC000026936462 179256749 /nfs/dbraw/zinc/25/67/49/179256749.db2.gz DZKZMBWRGOXZMS-VIFPVBQESA-N -1 3 220.228 0.646 1 30 BCEFHM CON(C)[C@]([O-])(N[C@@H](C)C=O)OC(C)(C)C ZINC000205431646 350148323 /nfs/dbraw/zinc/14/83/23/350148323.db2.gz OVYJLXUFTXAGFB-WPRPVWTQSA-N -1 3 234.296 0.075 2 30 BCEFHM O=C(C[C@@H]1Cc2ccccc2NC1=O)N[O-] ZINC000029307048 182024155 /nfs/dbraw/zinc/02/41/55/182024155.db2.gz YTUWEPNPDLHRMK-QMMMGPOBSA-N -1 3 220.228 0.693 1 30 BCEFHM O=C(N[O-])[C@H]1COC(c2ccc(O)cc2)=N1 ZINC000013474926 182280474 /nfs/dbraw/zinc/28/04/74/182280474.db2.gz OESQSFUHCBJLRA-MRVPVSSYSA-N -1 3 222.200 0.043 1 30 BCEFHM CC(C)(S)[C@@H](N)C(=O)NC(C)(C)C(=O)[O-] ZINC000025978366 187254560 /nfs/dbraw/zinc/25/45/60/187254560.db2.gz UQJWRWCMMHZYJP-YFKPBYRVSA-N -1 3 234.321 0.002 1 30 BCEFHM Cc1cccc(C2=N[C@@H](C(=O)N[O-])CO2)c1 ZINC000026851592 179051886 /nfs/dbraw/zinc/05/18/86/179051886.db2.gz BPGDKINRKBUICL-SECBINFHSA-N -1 3 220.228 0.646 1 30 BCEFHM O=C(Cn1cc(C(=O)N[O-])nn1)c1ccccc1 ZINC000040422329 182066174 /nfs/dbraw/zinc/06/61/74/182066174.db2.gz AXEBXKBEJISFEX-UHFFFAOYSA-N -1 3 246.226 0.280 1 30 BCEFHM CCOC(=O)[C@@H](C(=O)N[O-])c1ccccc1 ZINC000013777218 170245410 /nfs/dbraw/zinc/24/54/10/170245410.db2.gz GAGZCJQIQJEPOK-SECBINFHSA-N -1 3 223.228 0.839 1 30 BCEFHM COc1ccc(C2=NO[C@@H](C(=O)N[O-])C2)cc1 ZINC000013491362 175085468 /nfs/dbraw/zinc/08/54/68/175085468.db2.gz AIMYOUULBOTGGX-SNVBAGLBSA-N -1 3 236.227 0.694 1 30 BCEFHM CC[C@H](C)[C@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387013 574417803 /nfs/dbraw/zinc/41/78/03/574417803.db2.gz QOZCNPAIZQFRBS-FSPLSTOPSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM NC(N=O)Nc1ccc(OCC(=O)[O-])cc1 ZINC000028007206 181180328 /nfs/dbraw/zinc/18/03/28/181180328.db2.gz ZJJJBLOCZBOPNP-UHFFFAOYSA-N -1 3 225.204 0.075 1 30 BCEFHM N=C(NO)Nc1ccc(OCC(=O)[O-])cc1 ZINC000028007206 181180330 /nfs/dbraw/zinc/18/03/30/181180330.db2.gz ZJJJBLOCZBOPNP-UHFFFAOYSA-N -1 3 225.204 0.075 1 30 BCEFHM NC(=[NH2+])Nc1cc(/C=N/[O-])cc(C(=O)[O-])c1 ZINC000003591721 181191398 /nfs/dbraw/zinc/19/13/98/181191398.db2.gz FJVVXNAUTDPDLH-UUILKARUSA-N -1 3 222.204 0.498 1 30 BCEFHM NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O ZINC000102958660 181338088 /nfs/dbraw/zinc/33/80/88/181338088.db2.gz XOJKNFNCOOYHJT-UHFFFAOYSA-N -1 3 239.614 0.886 1 30 BCEFHM NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O ZINC000102958660 181338091 /nfs/dbraw/zinc/33/80/91/181338091.db2.gz XOJKNFNCOOYHJT-UHFFFAOYSA-N -1 3 239.614 0.886 1 30 BCEFHM O=C(C[C@H]1Cc2ccccc2NC1=O)N[O-] ZINC000029307054 182031675 /nfs/dbraw/zinc/03/16/75/182031675.db2.gz YTUWEPNPDLHRMK-MRVPVSSYSA-N -1 3 220.228 0.693 1 30 BCEFHM CCOC(=O)[C@@H](CC(C)C)C(=O)N[O-] ZINC000013777214 170249612 /nfs/dbraw/zinc/24/96/12/170249612.db2.gz LXWSQOLUGYUJKO-ZETCQYMHSA-N -1 3 203.238 0.717 1 30 BCEFHM CC(=O)C1=C(N)C(=O)c2c([O-])cccc2C1=O ZINC000100076297 290753353 /nfs/dbraw/zinc/75/33/53/290753353.db2.gz GADBCXPEZFEVON-UHFFFAOYSA-N -1 3 231.207 0.573 1 30 biogenic,in-vitro BCEFHM CON(C)[C@@]([O-])(N[C@@H](C)C=O)OC(C)(C)C ZINC000205431624 350148338 /nfs/dbraw/zinc/14/83/38/350148338.db2.gz OVYJLXUFTXAGFB-WCBMZHEXSA-N -1 3 234.296 0.075 2 30 BCEFHM O=C(N[O-])[C@H]1COC(c2ccc(F)cc2)=N1 ZINC000013474894 182280866 /nfs/dbraw/zinc/28/08/66/182280866.db2.gz KUIMFZQMQKZITC-MRVPVSSYSA-N -1 3 224.191 0.477 1 30 BCEFHM COc1ccc(C2=N[C@@H](C(=O)N[O-])CO2)cc1 ZINC000013491361 175085618 /nfs/dbraw/zinc/08/56/18/175085618.db2.gz PXLIHBHOMKQEJN-SECBINFHSA-N -1 3 236.227 0.346 1 30 BCEFHM CC(C)CC(NC(=O)[C@@H](N)CS)C(=O)[O-] ZINC000069486638 574415798 /nfs/dbraw/zinc/41/57/98/574415798.db2.gz XVRSNGQCGCRMKX-LURJTMIESA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM CC(C)C(NC(=O)[C@H](N)CS)C(=O)[O-] ZINC000069486690 574415836 /nfs/dbraw/zinc/41/58/36/574415836.db2.gz GWWTZIRULADKAL-RXMQYKEDSA-N -1 3 220.294 0.301 1 30 endogenous,in-vitro BCEFHM CN(C)c1ccc(C2=N[C@H](C(=O)N[O-])CO2)cc1 ZINC000026840814 188282753 /nfs/dbraw/zinc/28/27/53/188282753.db2.gz UDGGUTDFBRUVPL-JTQLQIEISA-N -1 3 249.270 0.403 1 30 BCEFHM O=C(C[C@@H](O)c1cc(Cl)ccc1O)N[O-] ZINC000096931651 182011562 /nfs/dbraw/zinc/01/15/62/182011562.db2.gz LZJAUAHHHSKTAK-MRVPVSSYSA-N -1 3 231.635 0.975 1 30 BCEFHM O=C(N[O-])[C@@H]1COC(c2ccc(O)cc2)=N1 ZINC000026840669 182279732 /nfs/dbraw/zinc/27/97/32/182279732.db2.gz OESQSFUHCBJLRA-QMMMGPOBSA-N -1 3 222.200 0.043 1 30 BCEFHM O=C(N[O-])[C@H]1COC(c2ccccc2)=N1 ZINC000026937911 182280649 /nfs/dbraw/zinc/28/06/49/182280649.db2.gz WXOVMEKLQFRMEM-MRVPVSSYSA-N -1 3 206.201 0.337 1 30 BCEFHM O=C(N[O-])[C@H]1COC(c2n[nH]c3ccccc32)=N1 ZINC000013474937 182280748 /nfs/dbraw/zinc/28/07/48/182280748.db2.gz GBGNDAHCUNZDRK-MRVPVSSYSA-N -1 3 246.226 0.214 1 30 BCEFHM COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C#N ZINC000095581645 175030269 /nfs/dbraw/zinc/03/02/69/175030269.db2.gz PWWOJCKTCIIXAZ-UHFFFAOYSA-N -1 3 242.238 0.899 1 30 BCEFHM CC(C)[C@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100388790 574418416 /nfs/dbraw/zinc/41/84/16/574418416.db2.gz JWTBFQZHMZXKFJ-LURJTMIESA-N -1 3 220.294 0.301 1 30 endogenous,in-vitro BCEFHM CC(=O)OCCc1cccnc1/C=N/[O-] ZINC000017213290 187251964 /nfs/dbraw/zinc/25/19/64/187251964.db2.gz XIGOXJUXTSVWBQ-KPKJPENVSA-N -1 3 208.217 0.995 1 30 BCEFHM O=c1nncc(NN=Cc2ccccn2)[n-]1 ZINC000013136289 183010405 /nfs/dbraw/zinc/01/04/05/183010405.db2.gz OBKMCVKXGXLJQS-WZUFQYTHSA-N -1 3 216.204 0.006 1 30 BCEFHM N[C@H](CS)C(=O)N1CCCC1C(=O)[O-] ZINC000069486662 574415788 /nfs/dbraw/zinc/41/57/88/574415788.db2.gz ZPWXMBIKLOJAMT-RXMQYKEDSA-N -1 3 218.278 0.151 1 30 endogenous,in-vitro BCEFHM CC[C@@H](C)C(NC(=O)[C@@H](N)CS)C(=O)[O-] ZINC000069486627 574415806 /nfs/dbraw/zinc/41/58/06/574415806.db2.gz JAUSFGSXBDLPPZ-RITPCOANSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM CC(C)C[C@@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387265 574417904 /nfs/dbraw/zinc/41/79/04/574417904.db2.gz RBBZOYSPLBOZQW-ZCFIWIBFSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM CC(=O)[C@@]12O[C@]1(C)[C@@H](O)c1cccc([O-])c1C2=O ZINC000014412728 560221168 /nfs/dbraw/zinc/22/11/68/560221168.db2.gz LGWHJCRVCDFIPB-UHTWSYAYSA-N -1 3 248.234 0.739 1 30 biogenic,in-vitro BCEFHM CCOC(=O)[C@H](CC(C)C)C(=O)N[O-] ZINC000013777216 170270808 /nfs/dbraw/zinc/27/08/08/170270808.db2.gz LXWSQOLUGYUJKO-SSDOTTSWSA-N -1 3 203.238 0.717 1 30 BCEFHM CC[C@@H](C)[C@@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387004 574417711 /nfs/dbraw/zinc/41/77/11/574417711.db2.gz QOZCNPAIZQFRBS-IYSWYEEDSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM O=C(N[O-])[C@H]1COC(c2ccccc2Cl)=N1 ZINC000026938804 182280488 /nfs/dbraw/zinc/28/04/88/182280488.db2.gz IGJQKRRDOZZXDF-MRVPVSSYSA-N -1 3 240.646 0.991 1 30 BCEFHM CC[C@@H](C)C(NC(=O)[C@H](N)CS)C(=O)[O-] ZINC000069486633 571775072 /nfs/dbraw/zinc/77/50/72/571775072.db2.gz JAUSFGSXBDLPPZ-PHDIDXHHSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM Cc1cccc(C2=N[C@H](C(=O)N[O-])CO2)c1 ZINC000026851598 179051908 /nfs/dbraw/zinc/05/19/08/179051908.db2.gz BPGDKINRKBUICL-VIFPVBQESA-N -1 3 220.228 0.646 1 30 BCEFHM O=C(N[O-])[C@@H]1COC(c2ccccc2Cl)=N1 ZINC000026938799 182279588 /nfs/dbraw/zinc/27/95/88/182279588.db2.gz IGJQKRRDOZZXDF-QMMMGPOBSA-N -1 3 240.646 0.991 1 30 BCEFHM COc1ccc(C2=NO[C@H](C(=O)N[O-])C2)cc1 ZINC000013491363 175085416 /nfs/dbraw/zinc/08/54/16/175085416.db2.gz AIMYOUULBOTGGX-JTQLQIEISA-N -1 3 236.227 0.694 1 30 BCEFHM CC(=O)[C@@]1(N)OC2=C1C(=O)c1c2cccc1[O-] ZINC000013385544 560216192 /nfs/dbraw/zinc/21/61/92/560216192.db2.gz MFVOGDBQZRUXSR-GFCCVEGCSA-N -1 3 231.207 0.574 1 30 biogenic,in-vitro BCEFHM CC(C)[C@@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100388787 574418358 /nfs/dbraw/zinc/41/83/58/574418358.db2.gz JWTBFQZHMZXKFJ-ZCFIWIBFSA-N -1 3 220.294 0.301 1 30 endogenous,in-vitro BCEFHM CON(C)[C@]([O-])(N[C@H](C)C=O)OC(C)(C)C ZINC000205431659 350148248 /nfs/dbraw/zinc/14/82/48/350148248.db2.gz OVYJLXUFTXAGFB-SCZZXKLOSA-N -1 3 234.296 0.075 2 30 BCEFHM O=C(N[O-])[C@@H]1COC(c2n[nH]c3ccccc32)=N1 ZINC000026838731 182279267 /nfs/dbraw/zinc/27/92/67/182279267.db2.gz GBGNDAHCUNZDRK-QMMMGPOBSA-N -1 3 246.226 0.214 1 30 BCEFHM O=C(N[O-])c1cc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000013745399 182280427 /nfs/dbraw/zinc/28/04/27/182280427.db2.gz BVGUSSWJQYZWAJ-UHFFFAOYSA-N -1 3 249.182 0.555 1 30 BCEFHM N[C@@H](CS)C(=O)N1CCCC1C(=O)[O-] ZINC000069486660 574415808 /nfs/dbraw/zinc/41/58/08/574415808.db2.gz ZPWXMBIKLOJAMT-YFKPBYRVSA-N -1 3 218.278 0.151 1 30 endogenous,in-vitro BCEFHM CC(C)C[C@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387268 571807532 /nfs/dbraw/zinc/80/75/32/571807532.db2.gz RBBZOYSPLBOZQW-LURJTMIESA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM CC[C@H](C)C(NC(=O)[C@@H](N)CS)C(=O)[O-] ZINC000069486629 574415820 /nfs/dbraw/zinc/41/58/20/574415820.db2.gz JAUSFGSXBDLPPZ-WDSKDSINSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM Cc1ccccc1CNC(=O)CC(=O)N[O-] ZINC000028604501 179278826 /nfs/dbraw/zinc/27/88/26/179278826.db2.gz LWMLCSVXPQWDNN-UHFFFAOYSA-N -1 3 222.244 0.507 1 30 BCEFHM O=C(N[O-])[C@@H]1COC(c2ccc(F)cc2)=N1 ZINC000026838727 182278943 /nfs/dbraw/zinc/27/89/43/182278943.db2.gz KUIMFZQMQKZITC-QMMMGPOBSA-N -1 3 224.191 0.477 1 30 BCEFHM O=C(N[O-])[C@@H]1COC(c2ccccc2)=N1 ZINC000026941268 182279667 /nfs/dbraw/zinc/27/96/67/182279667.db2.gz WXOVMEKLQFRMEM-QMMMGPOBSA-N -1 3 206.201 0.337 1 30 BCEFHM O=C(N[O-])C(=O)NCCc1c[nH]c2ccccc12 ZINC000013439922 182280108 /nfs/dbraw/zinc/28/01/08/182280108.db2.gz HRMFOWHCPWWSTB-UHFFFAOYSA-N -1 3 247.254 0.332 1 30 BCEFHM O=C(N[O-])c1cn(CCOc2ccccc2)nn1 ZINC000045496691 182280719 /nfs/dbraw/zinc/28/07/19/182280719.db2.gz JAYXHJPHYJVNTL-UHFFFAOYSA-N -1 3 248.242 0.476 1 30 BCEFHM COc1ccc(F)cc1[C@@H](O)CC(=O)N[O-] ZINC000096931657 175132479 /nfs/dbraw/zinc/13/24/79/175132479.db2.gz HJZGIXVWMCCKMU-QMMMGPOBSA-N -1 3 229.207 0.763 1 30 BCEFHM COc1ccc(F)cc1[C@H](O)CC(=O)N[O-] ZINC000096931655 175134137 /nfs/dbraw/zinc/13/41/37/175134137.db2.gz HJZGIXVWMCCKMU-MRVPVSSYSA-N -1 3 229.207 0.763 1 30 BCEFHM CC[C@H](C)C(NC(=O)[C@H](N)CS)C(=O)[O-] ZINC000069486636 574415822 /nfs/dbraw/zinc/41/58/22/574415822.db2.gz JAUSFGSXBDLPPZ-NTSWFWBYSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM CC(C)C(NC(=O)[C@@H](N)CS)C(=O)[O-] ZINC000069486687 574415858 /nfs/dbraw/zinc/41/58/58/574415858.db2.gz GWWTZIRULADKAL-YFKPBYRVSA-N -1 3 220.294 0.301 1 30 endogenous,in-vitro BCEFHM Cc1ccccc1C1=N[C@@H](C(=O)N[O-])CO1 ZINC000026936456 179256638 /nfs/dbraw/zinc/25/66/38/179256638.db2.gz DZKZMBWRGOXZMS-SECBINFHSA-N -1 3 220.228 0.646 1 30 BCEFHM C/C(=N\NC(=S)NO)c1ccccc1[O-] ZINC000028703120 188110404 /nfs/dbraw/zinc/11/04/04/188110404.db2.gz NRHRBYIHXHIQNU-UXBLZVDNSA-N -1 3 225.273 0.970 1 30 BCEFHM CC[C@H](C)[C@@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387007 571806984 /nfs/dbraw/zinc/80/69/84/571806984.db2.gz QOZCNPAIZQFRBS-CAHLUQPWSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM O=C(C[C@H](O)c1cc(Cl)ccc1O)N[O-] ZINC000096931653 182024202 /nfs/dbraw/zinc/02/42/02/182024202.db2.gz LZJAUAHHHSKTAK-QMMMGPOBSA-N -1 3 231.635 0.975 1 30 BCEFHM CCOC(=O)[C@H](C(=O)N[O-])c1ccccc1 ZINC000013777219 170263781 /nfs/dbraw/zinc/26/37/81/170263781.db2.gz GAGZCJQIQJEPOK-VIFPVBQESA-N -1 3 223.228 0.839 1 30 BCEFHM CC[C@@H](C)[C@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387011 574417772 /nfs/dbraw/zinc/41/77/72/574417772.db2.gz QOZCNPAIZQFRBS-VDTYLAMSSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM O=c1[n-]c(=O)c(Nc2ccccc2)c[nH]1 ZINC000000185658 534781966 /nfs/dbraw/zinc/78/19/66/534781966.db2.gz JORQVMQVWJCBHL-WQLSENKSSA-N -1 3 203.201 0.803 1 30 BCEFHM NC(N=O)Nc1ccc(CC(=O)[O-])cc1 ZINC000028087338 181179923 /nfs/dbraw/zinc/17/99/23/181179923.db2.gz MXPPYUQNWZSFHC-UHFFFAOYSA-N -1 3 209.205 0.239 1 30 BCEFHM N=C(NO)Nc1ccc(CC(=O)[O-])cc1 ZINC000028087338 181179925 /nfs/dbraw/zinc/17/99/25/181179925.db2.gz MXPPYUQNWZSFHC-UHFFFAOYSA-N -1 3 209.205 0.239 1 30 BCEFHM O=C(N[O-])c1cn(CCc2ccccc2)nn1 ZINC000040828899 182280797 /nfs/dbraw/zinc/28/07/97/182280797.db2.gz CUHMEROWNBLBOA-UHFFFAOYSA-N -1 3 232.243 0.640 1 30 BCEFHM C=CCN1CCC=C(CCC(=O)N[O-])C1=O ZINC000036338670 166353173 /nfs/dbraw/zinc/35/31/73/166353173.db2.gz KQBZKIULBHIJMU-UHFFFAOYSA-N -1 3 224.260 0.617 1 30 BCEFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[O-] ZINC000028356301 178199554 /nfs/dbraw/zinc/19/95/54/178199554.db2.gz QXYGYDNLIPZCFY-JTQLQIEISA-N -1 3 224.260 0.384 1 30 BCEFHM CON(C)[C@@]([O-])(N[C@H](C)C=O)OC(C)(C)C ZINC000205431635 350148256 /nfs/dbraw/zinc/14/82/56/350148256.db2.gz OVYJLXUFTXAGFB-PSASIEDQSA-N -1 3 234.296 0.075 2 30 BCEFHM CN1CC(=O)[N-]C1=NC(=O)Nc1ccccn1 ZINC000028882784 188109966 /nfs/dbraw/zinc/10/99/66/188109966.db2.gz FHBDNYQWGUDACS-UHFFFAOYSA-N -1 3 233.231 0.871 1 30 BCEFHM CC(C)CC(NC(=O)[C@H](N)CS)C(=O)[O-] ZINC000069486641 574415816 /nfs/dbraw/zinc/41/58/16/574415816.db2.gz XVRSNGQCGCRMKX-ZCFIWIBFSA-N -1 3 234.321 0.691 1 30 endogenous,in-vitro BCEFHM Nc1occ([O-])c1-c1ccc([N+](=O)[O-])cc1 ZINC000000480624 181337991 /nfs/dbraw/zinc/33/79/91/181337991.db2.gz GGNZTKZIMGRKPH-UHFFFAOYSA-N -1 3 220.184 0.821 3 30 BCEFHM CCc1ccc(C2=N[C@@H](C(=O)N[O-])CO2)cc1 ZINC000026937812 171789415 /nfs/dbraw/zinc/78/94/15/171789415.db2.gz BRUGCDBLHUZURY-SNVBAGLBSA-N -1 3 234.255 0.900 1 30 BCEFHM COc1ccc(C=NNC(N)N=O)c([O-])c1 ZINC000006403983 175049275 /nfs/dbraw/zinc/04/92/75/175049275.db2.gz RIGPVSDJLKRMFY-VZUCSPMQSA-N -1 3 224.220 0.028 1 30 BCEFHM