smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1 ZINC000000001253 388602595 /nfs/dbraw/zinc/60/25/95/388602595.db2.gz XAUDJQYHKZQPEU-SRQIZXRXSA-N 0 0 228.208 -2.139 40 0 in-vitro BAABRN Cc1nnc2c(n1)n(C)c(=O)n(C)c2=O ZINC000000032893 180447435 /nfs/dbraw/zinc/44/74/35/180447435.db2.gz FBZSNMVNBASDMT-UHFFFAOYSA-N 0 0 207.193 -1.269 40 0 BAABRN O=c1[nH]c(=O)n(C[C@H](O)CO)cc1F ZINC000000033903 343962744 /nfs/dbraw/zinc/96/27/44/343962744.db2.gz FBNJHKVGAPQGSH-BYPYZUCNSA-N 0 0 204.157 -1.971 40 0 BAABRN O=c1[nH]c(=O)n(C[C@@H](O)CO)cc1F ZINC000000033904 343962856 /nfs/dbraw/zinc/96/28/56/343962856.db2.gz FBNJHKVGAPQGSH-SCSAIBSYSA-N 0 0 204.157 -1.971 40 0 BAABRN Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1N ZINC000000056702 358073600 /nfs/dbraw/zinc/07/36/00/358073600.db2.gz LUCHPKXVUGJYGU-CSMHCCOUSA-N 0 0 241.247 -1.225 40 0 BAABRN Nc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000000057174 342671767 /nfs/dbraw/zinc/67/17/67/342671767.db2.gz OZMVAFPILSPXRM-LYFYHCNISA-N 0 0 243.219 -2.241 40 0 BAABRN C[C@H]1CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O ZINC000000057286 177275217 /nfs/dbraw/zinc/27/52/17/177275217.db2.gz FEYHMSUYKIMUAL-YWIQKCBGSA-N 0 0 244.247 -1.358 40 0 BAABRN Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1 ZINC000000057331 386333239 /nfs/dbraw/zinc/33/32/39/386333239.db2.gz NVZFZMCNALTPBY-MLQRGLMKSA-N 0 0 245.210 -1.586 40 0 BAABRN CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O1 ZINC000000134315 187924393 /nfs/dbraw/zinc/92/43/93/187924393.db2.gz BGGCXQKYCBBHAH-BJNUKLAGSA-N 0 0 220.221 -1.423 40 0 BAABRN O=c1ccn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000000137875 183005018 /nfs/dbraw/zinc/00/50/18/183005018.db2.gz NZXWQUCGACTHLK-POYBYMJQSA-N 0 0 210.189 -1.018 40 0 BAABRN O=c1ccn([C@@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000000137878 183003998 /nfs/dbraw/zinc/00/39/98/183003998.db2.gz NZXWQUCGACTHLK-XPUUQOCRSA-N 0 0 210.189 -1.018 40 0 BAABRN O=c1ccn([C@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000000137879 183005269 /nfs/dbraw/zinc/00/52/69/183005269.db2.gz NZXWQUCGACTHLK-HTRCEHHLSA-N 0 0 210.189 -1.018 40 0 BAABRN O=c1ccn([C@@H]2C=C[C@H](CO)O2)c(=O)[nH]1 ZINC000000137881 183003267 /nfs/dbraw/zinc/00/32/67/183003267.db2.gz NZXWQUCGACTHLK-SVRRBLITSA-N 0 0 210.189 -1.018 40 0 BAABRN CN1CCN(c2c[nH]c(=O)[nH]c2=O)CC1 ZINC000000216970 536418296 /nfs/dbraw/zinc/41/82/96/536418296.db2.gz RMNDGXXTTCVLEK-UHFFFAOYSA-N 0 0 210.237 -1.185 40 0 BAABRN CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000000245132 342681213 /nfs/dbraw/zinc/68/12/13/342681213.db2.gz KRABAWXNIPSDEF-MBXMOIHESA-N 0 0 249.263 -2.033 40 0 BAABRN Cn1cnc2c1c(=O)[nH]c(=O)n2CCO ZINC000000299457 346406917 /nfs/dbraw/zinc/40/69/17/346406917.db2.gz UIESMGHISBUUAM-UHFFFAOYSA-N 0 0 210.193 -1.584 40 0 BAABRN CCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C ZINC000000369435 172146300 /nfs/dbraw/zinc/14/63/00/172146300.db2.gz 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ZINC000000489135 342688948 /nfs/dbraw/zinc/68/89/48/342688948.db2.gz ODKNJVUHOIMIIZ-DSYKOEDSSA-N 0 0 246.194 -1.684 40 0 BAABRN COC(=O)[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000000539993 345971171 /nfs/dbraw/zinc/97/11/71/345971171.db2.gz LUJYPQNWGYGWCB-MROZADKFSA-N 0 0 228.208 -1.462 40 0 BAABRN C[C@@H](O)[C@H](O)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000000895154 175997172 /nfs/dbraw/zinc/99/71/72/175997172.db2.gz FNKQXYHWGSIFBK-IWGUZYHVSA-N 0 0 241.251 -1.700 40 0 endogenous,fda BAABRN CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000000895332 383882614 /nfs/dbraw/zinc/88/26/14/383882614.db2.gz OVRNDRQMDRJTHS-BJNUKLAGSA-N 0 0 221.209 -3.078 40 0 BAABRN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000000895508 187753729 /nfs/dbraw/zinc/75/37/29/187753729.db2.gz OVRNDRQMDRJTHS-YOWKYNACSA-N 0 0 221.209 -3.078 40 0 BAABRN CC(=O)N[C@@H]1[C@@H](N)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000000895539 349837906 /nfs/dbraw/zinc/83/79/06/349837906.db2.gz MCGXOCXFFNKASF-WXUMCUSRSA-N 0 0 220.225 -3.111 40 0 BAABRN CCOC(=O)CCN1C(=O)N[C@H]2NC(=O)N[C@@H]21 ZINC000000909186 170204741 /nfs/dbraw/zinc/20/47/41/170204741.db2.gz AQWPKTJJZMPBEC-RNFRBKRXSA-N 0 0 242.235 -1.070 40 0 BAABRN CCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21 ZINC000000909188 170204849 /nfs/dbraw/zinc/20/48/49/170204849.db2.gz AQWPKTJJZMPBEC-NKWVEPMBSA-N 0 0 242.235 -1.070 40 0 BAABRN CCOC(=O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21 ZINC000000909189 170205195 /nfs/dbraw/zinc/20/51/95/170205195.db2.gz AQWPKTJJZMPBEC-RQJHMYQMSA-N 0 0 242.235 -1.070 40 0 BAABRN CCOC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000000909190 170204666 /nfs/dbraw/zinc/20/46/66/170204666.db2.gz AQWPKTJJZMPBEC-BQBZGAKWSA-N 0 0 242.235 -1.070 40 0 BAABRN Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 ZINC000000967756 368602968 /nfs/dbraw/zinc/60/29/68/368602968.db2.gz NMUSYJAQQFHJEW-BXKVDMCESA-N 0 0 244.207 -3.168 40 0 BAABRN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000000968143 383886782 /nfs/dbraw/zinc/88/67/82/383886782.db2.gz OVRNDRQMDRJTHS-TVNFTVLESA-N 0 0 221.209 -3.078 40 0 BAABRN Nc1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000001042131 181773155 /nfs/dbraw/zinc/77/31/55/181773155.db2.gz OZQDLJNDRVBCST-UISOVIGQSA-N 0 0 244.207 -3.168 40 0 BAABRN CN1C(=O)N(CO)[C@@H]2[C@@H]1N(CO)C(=O)N2CO ZINC000001065756 172969108 /nfs/dbraw/zinc/96/91/08/172969108.db2.gz AAUFEYGCXLUQBU-WDSKDSINSA-N 0 0 246.223 -2.407 40 0 BAABRN CN1C(=O)N(CO)[C@H]2[C@@H]1N(CO)C(=O)N2CO ZINC000001065757 342696589 /nfs/dbraw/zinc/69/65/89/342696589.db2.gz AAUFEYGCXLUQBU-NTSWFWBYSA-N 0 0 246.223 -2.407 40 0 BAABRN CN1C(=O)N(CO)[C@@H]2[C@H]1N(CO)C(=O)N2CO ZINC000001065759 172969723 /nfs/dbraw/zinc/96/97/23/172969723.db2.gz AAUFEYGCXLUQBU-RITPCOANSA-N 0 0 246.223 -2.407 40 0 BAABRN CN1C(=O)N(CO)[C@H]2[C@H]1N(CO)C(=O)N2CO ZINC000001065760 172969253 /nfs/dbraw/zinc/96/92/53/172969253.db2.gz AAUFEYGCXLUQBU-PHDIDXHHSA-N 0 0 246.223 -2.407 40 0 BAABRN C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O ZINC000001078610 177276448 /nfs/dbraw/zinc/27/64/48/177276448.db2.gz FEYHMSUYKIMUAL-RULNZFCNSA-N 0 0 244.247 -1.358 40 0 in-vitro BAABRN Nc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000001078622 398084776 /nfs/dbraw/zinc/08/47/76/398084776.db2.gz NMUSYJAQQFHJEW-SLPGGIOYSA-N 0 0 244.207 -3.168 40 0 BAABRN O=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H]12 ZINC000001303438 183005669 /nfs/dbraw/zinc/00/56/69/183005669.db2.gz UUGITDASWNOAGG-IHBLQFBFSA-N 0 0 226.188 -1.745 40 0 BAABRN CC1(C)O[C@@H]([C@H](O)CO)[C@H]([C@H](O)CO)O1 ZINC000001303448 387849747 /nfs/dbraw/zinc/84/97/47/387849747.db2.gz YCOMFYACDCWMMD-NGJRWZKOSA-N 0 0 222.237 -1.787 40 0 BAABRN O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000001446448 183005101 /nfs/dbraw/zinc/00/51/01/183005101.db2.gz DRTQHJPVMGBUCF-JBBNEOJLSA-N 0 0 244.203 -2.852 40 0 BAABRN [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-] ZINC000001490608 342701833 /nfs/dbraw/zinc/70/18/33/342701833.db2.gz VSGUEKZRMJVQOH-LURJTMIESA-N 0 0 239.231 -1.563 40 0 in-vivo BAABRN Cn1c(=O)cc(N2CCOCC2)[nH]c1=O ZINC000001497599 132216420 /nfs/dbraw/zinc/21/64/20/132216420.db2.gz IMNCZQBLOHIUTI-UHFFFAOYSA-N 0 0 211.221 -1.090 40 0 BAABRN C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001529866 383901436 /nfs/dbraw/zinc/90/14/36/383901436.db2.gz IMXSCCDUAFEIOE-WDSKDSINSA-N 0 0 246.267 -1.234 40 0 in-vitro BAABRN C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-] ZINC000001529867 358127225 /nfs/dbraw/zinc/12/72/25/358127225.db2.gz IMXSCCDUAFEIOE-RITPCOANSA-N 0 0 246.267 -1.234 40 0 in-vitro BAABRN NC(=[NH2+])NCCC[C@H]([NH2+]CCC(=O)[O-])C(=O)[O-] ZINC000001530510 181189640 /nfs/dbraw/zinc/18/96/40/181189640.db2.gz OHWCFZJEIHZWMN-LURJTMIESA-N 0 0 246.267 -1.233 40 0 in-vivo BAABRN Cc1cn(CC[C@@H]([NH3+])C(=O)[O-])c(=O)[nH]c1=O ZINC000001555630 346448076 /nfs/dbraw/zinc/44/80/76/346448076.db2.gz VHFGLMOVRSTCJM-ZCFIWIBFSA-N 0 0 227.220 -1.353 40 0 in-vitro BAABRN O=c1ccn(CCC(CO)CO)c(=O)[nH]1 ZINC000001555634 183003334 /nfs/dbraw/zinc/00/33/34/183003334.db2.gz GKOMRURXWOGEBX-UHFFFAOYSA-N 0 0 214.221 -1.473 40 0 BAABRN NC1=NC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CN1 ZINC000001558984 181338026 /nfs/dbraw/zinc/33/80/26/181338026.db2.gz LJIRBXZDQGQUOO-SLPGGIOYSA-N 0 0 246.223 -3.277 40 0 BAABRN CCOC(=O)C(=O)c1cn(C)c(=O)n(C)c1=O ZINC000001559201 170184878 /nfs/dbraw/zinc/18/48/78/170184878.db2.gz BJWPVBQBECPJRF-UHFFFAOYSA-N 0 0 240.215 -1.170 40 0 BAABRN O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000001562565 342703141 /nfs/dbraw/zinc/70/31/41/342703141.db2.gz ZPTBLXKRQACLCR-XVFCMESISA-N 0 0 246.219 -2.633 40 0 endogenous,in-man BAABRN CC1(C)[C@@H](C(N)=O)C(=O)NC(=O)[C@@H]1C(N)=O ZINC000001562669 342703176 /nfs/dbraw/zinc/70/31/76/342703176.db2.gz SHXQWETUEFEWRK-IMJSIDKUSA-N 0 0 227.220 -2.128 40 0 BAABRN CC1(C)[C@H](C(N)=O)C(=O)NC(=O)[C@H]1C(N)=O ZINC000001562670 168005256 /nfs/dbraw/zinc/00/52/56/168005256.db2.gz SHXQWETUEFEWRK-QWWZWVQMSA-N 0 0 227.220 -2.128 40 0 BAABRN O=C1NCCCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000001564757 342703116 /nfs/dbraw/zinc/70/31/16/342703116.db2.gz RUEVGIQZRMULBN-LXGUWJNJSA-N 0 0 232.236 -2.159 40 0 BAABRN O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000001568870 183011286 /nfs/dbraw/zinc/01/12/86/183011286.db2.gz RPQZTTQVRYEKCR-LXGUWJNJSA-N 0 0 228.204 -2.145 40 0 BAABRN CN1C(=O)N[C@@]2(C1=O)C(=O)N(C)C(=O)N2C ZINC000001568873 342703398 /nfs/dbraw/zinc/70/33/98/342703398.db2.gz WMYFFLJPRCLOBL-MRVPVSSYSA-N 0 0 226.192 -1.612 40 0 BAABRN Nc1ncnc2c1ncn2[C@H]1OC[C@@H](O)[C@H]1O ZINC000001574901 383907102 /nfs/dbraw/zinc/90/71/02/383907102.db2.gz DTGVOXMKTYPSSO-OIQWARKNSA-N 0 0 237.219 -1.341 40 0 BAABRN C[C@H](NC(=O)[C@@H](CO)NC(=O)C[NH3+])C(=O)[O-] ZINC000001576023 397770102 /nfs/dbraw/zinc/77/01/02/397770102.db2.gz IRJWAYCXIYUHQE-CRCLSJGQSA-N 0 0 233.224 -2.989 40 0 BAABRN C[C@@H](NC(=O)[C@@H](CO)NC(=O)C[NH3+])C(=O)[O-] ZINC000001576024 397770193 /nfs/dbraw/zinc/77/01/93/397770193.db2.gz IRJWAYCXIYUHQE-RFZPGFLSSA-N 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