smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000000517234 346957002 /nfs/dbraw/zinc/95/70/02/346957002.db2.gz CXDIZLKQXIXIIU-UHFFFAOYSA-N -2 3 227.176 -1.134 50 0 BAAAHL O=C([O-])CNC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000969509 385703285 /nfs/dbraw/zinc/70/32/85/385703285.db2.gz KXUHDDGHQOKAAP-UHFFFAOYSA-N -2 3 213.149 -2.122 50 0 BAAAHL CCS(=O)(=O)c1nnc(=O)[n-]c1[O-] ZINC000001065733 351001223 /nfs/dbraw/zinc/00/12/23/351001223.db2.gz HAVLSXSJQAKKEX-UHFFFAOYSA-N -2 3 205.195 -1.748 50 0 BAAAHL O=C([O-])c1nonc1[N-]Cn1cnnn1 ZINC000001087922 182598890 /nfs/dbraw/zinc/59/88/90/182598890.db2.gz YYSXYGJJDMHKTD-UHFFFAOYSA-N -2 3 211.141 -1.176 50 0 BAAAHL CC(C)CS(=O)(=O)c1nnc(=O)[n-]c1[O-] ZINC000001266331 188158774 /nfs/dbraw/zinc/15/87/74/188158774.db2.gz SPIKSXBLECPCIM-UHFFFAOYSA-N -2 3 233.249 -1.112 50 0 BAAAHL N[C@@H](COC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001718548 342711261 /nfs/dbraw/zinc/71/12/61/342711261.db2.gz ZAHSBRLHJRVFAU-BYPYZUCNSA-N -2 3 205.166 -1.194 50 0 BAAAHL N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000001731776 342711522 /nfs/dbraw/zinc/71/15/22/342711522.db2.gz LSPKYLAFTPBWIL-BYPYZUCNSA-N -2 3 204.182 -1.621 50 0 endogenous,in-man BAAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[O-] ZINC000001750764 346211551 /nfs/dbraw/zinc/21/15/51/346211551.db2.gz DUQNKULQIUCHAK-UHFFFAOYSA-N -2 3 206.179 -1.382 50 0 BAAAHL O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-] ZINC000001787697 383936368 /nfs/dbraw/zinc/93/63/68/383936368.db2.gz AZIHIQIVLANVKD-UHFFFAOYSA-N -4 3 227.109 -1.407 50 0 in-vitro BAAAHL [NH3+][C@@H](CCC(=O)NCP(=O)([O-])[O-])C(=O)[O-] ZINC000001856587 342713162 /nfs/dbraw/zinc/71/31/62/342713162.db2.gz GWOPGJQZELPHHS-BYPYZUCNSA-N -2 3 240.152 -1.570 50 0 BAAAHL [NH3+][C@H](CCC(=O)NCP(=O)([O-])[O-])C(=O)[O-] ZINC000001856588 342713107 /nfs/dbraw/zinc/71/31/07/342713107.db2.gz GWOPGJQZELPHHS-SCSAIBSYSA-N -2 3 240.152 -1.570 50 0 BAAAHL O=C([O-])CCCNC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000002106570 388613359 /nfs/dbraw/zinc/61/33/59/388613359.db2.gz YXJAAHGOKMAUFI-UHFFFAOYSA-N -2 3 241.203 -1.342 50 0 BAAAHL C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002242980 342717341 /nfs/dbraw/zinc/71/73/41/342717341.db2.gz VYZAGTDAHUIRQA-WHFBIAKZSA-N -2 3 218.209 -1.232 50 0 endogenous,in-man BAAAHL NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002567986 181354312 /nfs/dbraw/zinc/35/43/12/181354312.db2.gz IEFJWDNGDZAYNZ-BYPYZUCNSA-N -2 3 204.182 -1.621 50 0 endogenous,in-man BAAAHL [NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003801919 574412010 /nfs/dbraw/zinc/41/20/10/574412010.db2.gz OGSPWJRAVKPPFI-UHFFFAOYSA-N -3 3 249.096 -1.273 50 0 endogenous,fda BAAAHL [NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003812862 181369617 /nfs/dbraw/zinc/36/96/17/181369617.db2.gz WRUUGTRCQOWXEG-UHFFFAOYSA-N -3 3 235.069 -1.663 50 0 fda BAAAHL O=c1[n-]c(=O)c(NS(=O)(=O)[O-])c[nH]1 ZINC000004429444 342748109 /nfs/dbraw/zinc/74/81/09/342748109.db2.gz ZZRMMIWUJLCXPF-UHFFFAOYSA-N -2 3 207.167 -1.722 50 0 BAAAHL O=P([O-])([O-])CNCP(=O)([O-])[O-] ZINC000004521601 384063351 /nfs/dbraw/zinc/06/33/51/384063351.db2.gz ISQSUCKLLKRTBZ-UHFFFAOYSA-N -4 3 205.043 -1.154 50 0 BAAAHL CC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004763075 387233409 /nfs/dbraw/zinc/23/34/09/387233409.db2.gz CLRVCHISGBHJSZ-WHFBIAKZSA-N -2 3 218.209 -1.232 50 0 BAAAHL CC[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004763081 387233214 /nfs/dbraw/zinc/23/32/14/387233214.db2.gz CLRVCHISGBHJSZ-UHNVWZDZSA-N -2 3 218.209 -1.232 50 0 BAAAHL CC[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004763084 387234542 /nfs/dbraw/zinc/23/45/42/387234542.db2.gz CLRVCHISGBHJSZ-CRCLSJGQSA-N -2 3 218.209 -1.232 50 0 BAAAHL CC[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004763089 387233711 /nfs/dbraw/zinc/23/37/11/387233711.db2.gz CLRVCHISGBHJSZ-RFZPGFLSSA-N -2 3 218.209 -1.232 50 0 BAAAHL O=C([O-])C[C@H](N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131744 384100022 /nfs/dbraw/zinc/10/00/22/384100022.db2.gz PQHYOGIRXOKOEJ-IMJSIDKUSA-N -4 3 249.175 -1.568 50 0 BAAAHL O=C([O-])C[C@@H](N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131745 384101772 /nfs/dbraw/zinc/10/17/72/384101772.db2.gz PQHYOGIRXOKOEJ-ZXZARUISSA-N -4 3 249.175 -1.568 50 0 BAAAHL O=C([O-])C[C@@H](N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131908 384100381 /nfs/dbraw/zinc/10/03/81/384100381.db2.gz PQHYOGIRXOKOEJ-QWWZWVQMSA-N -4 3 249.175 -1.568 50 0 BAAAHL O=C([O-])CCN(CC(=O)[O-])CP(=O)([O-])[O-] ZINC000005479804 386674417 /nfs/dbraw/zinc/67/44/17/386674417.db2.gz CBHXEJUOZATVLT-UHFFFAOYSA-N -4 3 241.136 -1.017 50 0 BAAAHL O=P([O-])([O-])CN(CO)CP(=O)([O-])[O-] ZINC000005494317 384118879 /nfs/dbraw/zinc/11/88/79/384118879.db2.gz RHYAXTRPVUDBMT-UHFFFAOYSA-N -4 3 235.069 -1.491 50 0 BAAAHL CC(=O)NC1C(=O)[N-]C(=S)N=C1[O-] ZINC000005829542 384133540 /nfs/dbraw/zinc/13/35/40/384133540.db2.gz UXGDYJYUKVHOHF-UHFFFAOYSA-N -2 3 201.207 -1.978 50 0 BAAAHL O=P([O-])([O-])C[C@@H](O)P(=O)([O-])[O-] ZINC000005829758 384132398 /nfs/dbraw/zinc/13/23/98/384132398.db2.gz VPTUPAVOBUEXMZ-REOHCLBHSA-N -4 3 206.027 -1.340 50 0 BAAAHL O=P([O-])([O-])C[C@H](O)P(=O)([O-])[O-] ZINC000005830301 384133335 /nfs/dbraw/zinc/13/33/35/384133335.db2.gz VPTUPAVOBUEXMZ-UWTATZPHSA-N -4 3 206.027 -1.340 50 0 BAAAHL Cc1n[n-]c(-n2[n-]c(=O)ccc2=O)nc1=O ZINC000006506349 385337016 /nfs/dbraw/zinc/33/70/16/385337016.db2.gz IXFILUATYOVNAT-UHFFFAOYSA-N -2 3 221.176 -1.687 50 0 BAAAHL O=C([O-])c1nc2c(=O)[n-]c(=O)nc-2[n-]c1O ZINC000008672837 342801834 /nfs/dbraw/zinc/80/18/34/342801834.db2.gz INBMIKBNWMSDGM-UHFFFAOYSA-N -3 3 224.132 -1.590 50 0 BAAAHL Cc1[n-][nH]c(=O)c1C1(O)C(=O)[N-]C(=O)NC1=O ZINC000009420343 388433445 /nfs/dbraw/zinc/43/34/45/388433445.db2.gz PVJQOAYGDXDOQF-UHFFFAOYSA-N -2 3 240.175 -2.023 50 0 BAAAHL O=c1cc(CP(=O)([O-])[O-])[nH]c(=O)[nH]1 ZINC000012296982 349948290 /nfs/dbraw/zinc/94/82/90/349948290.db2.gz IBWBMIQZXYWJBU-UHFFFAOYSA-N -2 3 206.094 -1.259 50 0 BAAAHL O=c1cc(C[P@@](=O)([O-])CO)[nH]c(=O)[n-]1 ZINC000013726173 342870951 /nfs/dbraw/zinc/87/09/51/342870951.db2.gz IGASVYQYZDEZSR-UHFFFAOYSA-N -2 3 220.121 -1.217 50 0 BAAAHL N[C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2[C@H](C(=O)[O-])[C@H]21 ZINC000013910898 342873619 /nfs/dbraw/zinc/87/36/19/342873619.db2.gz AVDUGNCTZRCAHH-MDASVERJSA-N -2 3 235.217 -2.104 50 0 in-man BAAAHL N[C@H](COC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000017146007 347231814 /nfs/dbraw/zinc/23/18/14/347231814.db2.gz ZAHSBRLHJRVFAU-SCSAIBSYSA-N -2 3 205.166 -1.194 50 0 BAAAHL O=C([O-])CN1CCN(CC(=O)[O-])CC1 ZINC000019366645 384516413 /nfs/dbraw/zinc/51/64/13/384516413.db2.gz JERMFLFKXHHROS-UHFFFAOYSA-N -2 3 202.210 -1.227 50 0 BAAAHL O=c1[n-]c(=O)c(CN2CCOCC2)c([O-])[nH]1 ZINC000019797617 342958176 /nfs/dbraw/zinc/95/81/76/342958176.db2.gz YPXGGSJLJXAEPY-UHFFFAOYSA-N -2 3 227.220 -1.399 50 0 BAAAHL O=C([O-])CNC(=O)c1c[nH]c(=O)[n-]c1=O ZINC000020244589 384602532 /nfs/dbraw/zinc/60/25/32/384602532.db2.gz HNEYLBPIDFRPFM-UHFFFAOYSA-N -2 3 213.149 -2.122 50 0 BAAAHL [NH3+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000020479814 181357469 /nfs/dbraw/zinc/35/74/69/181357469.db2.gz YUEFGDDCJLELFH-UHFFFAOYSA-N -3 3 205.043 -1.373 50 0 BAAAHL NC(=O)C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000020593294 181235646 /nfs/dbraw/zinc/23/56/46/181235646.db2.gz FEMCASPUILNZKK-UHFFFAOYSA-N -2 3 248.216 -1.259 50 0 BAAAHL CNC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000024978669 173288582 /nfs/dbraw/zinc/28/85/82/173288582.db2.gz BIVVIPSBXANUSE-UHFFFAOYSA-N -4 3 248.068 -1.446 50 0 BAAAHL [NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000027204470 181358049 /nfs/dbraw/zinc/35/80/49/181358049.db2.gz VIQIHJVEWLYSEJ-UHFFFAOYSA-N -3 3 221.042 -2.053 50 0 BAAAHL Nc1nc2[n-]c(=O)c(C(=O)[O-])nc2c(=O)[n-]1 ZINC000031623577 181795107 /nfs/dbraw/zinc/79/51/07/181795107.db2.gz WFICTSPBINOLJT-UHFFFAOYSA-N -3 3 223.148 -1.349 50 0 biogenic,in-vitro BAAAHL C[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033327106 385221356 /nfs/dbraw/zinc/22/13/56/385221356.db2.gz PKIRXZLODYGLKC-UHFFFAOYSA-N -2 3 205.195 -1.616 50 0 BAAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]C2CC2)c[nH]1 ZINC000033327113 385222065 /nfs/dbraw/zinc/22/20/65/385222065.db2.gz WLULBRIKAWFSHT-UHFFFAOYSA-N -2 3 231.233 -1.084 50 0 BAAAHL Cn1cnc(S(=O)(=O)[N-]CC(=O)[O-])c1 ZINC000052096023 384717348 /nfs/dbraw/zinc/71/73/48/384717348.db2.gz VQYWQXMKYDGBEO-UHFFFAOYSA-N -2 3 219.222 -1.217 50 0 BAAAHL C[C@H](O)[C@H](NCP(=O)([O-])[O-])C(=O)[O-] ZINC000075283655 356938707 /nfs/dbraw/zinc/93/87/07/356938707.db2.gz YRDOGVNXYYUAGG-IMJSIDKUSA-N -3 3 213.126 -1.455 50 0 BAAAHL C[C@@H](O)[C@H](NCP(=O)([O-])[O-])C(=O)[O-] ZINC000075283656 356938878 /nfs/dbraw/zinc/93/88/78/356938878.db2.gz YRDOGVNXYYUAGG-DMTCNVIQSA-N -3 3 213.126 -1.455 50 0 BAAAHL C[C@H](O)[C@@H](NCP(=O)([O-])[O-])C(=O)[O-] ZINC000075283659 356938927 /nfs/dbraw/zinc/93/89/27/356938927.db2.gz YRDOGVNXYYUAGG-IUYQGCFVSA-N -3 3 213.126 -1.455 50 0 BAAAHL C[C@@H](O)[C@@H](NCP(=O)([O-])[O-])C(=O)[O-] ZINC000075283661 356938504 /nfs/dbraw/zinc/93/85/04/356938504.db2.gz YRDOGVNXYYUAGG-QWWZWVQMSA-N -3 3 213.126 -1.455 50 0 BAAAHL O=c1[n-]c(N2CCOCC2)nc([O-])c1CCO ZINC000077011352 384391729 /nfs/dbraw/zinc/39/17/29/384391729.db2.gz XJQDWVBTFXSQDY-UHFFFAOYSA-N -2 3 241.247 -1.153 50 0 BAAAHL CC[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000085902748 170136124 /nfs/dbraw/zinc/13/61/24/170136124.db2.gz ZHGYRHAPJQRCLO-UHFFFAOYSA-N -2 3 219.222 -1.639 50 0 BAAAHL O=C([O-])[C@H]1CCCN1C(=O)c1nnn[n-]1 ZINC000087440075 386451074 /nfs/dbraw/zinc/45/10/74/386451074.db2.gz UOCZJUXPUVDMDU-SCSAIBSYSA-N -2 3 211.181 -1.111 50 0 BAAAHL O=C([O-])[C@@H]1CCN(C(=O)c2nnn[n-]2)C1 ZINC000087440238 384793491 /nfs/dbraw/zinc/79/34/91/384793491.db2.gz HKOOIFDFJQISNA-SCSAIBSYSA-N -2 3 211.181 -1.254 50 0 BAAAHL O=C([O-])[C@H]1CCN(C(=O)c2nnn[n-]2)C1 ZINC000087440240 384795411 /nfs/dbraw/zinc/79/54/11/384795411.db2.gz HKOOIFDFJQISNA-BYPYZUCNSA-N -2 3 211.181 -1.254 50 0 BAAAHL O=C([O-])Cn1cc(C[C@H]2NC(=O)[N-]C2=O)nn1 ZINC000098209796 384604559 /nfs/dbraw/zinc/60/45/59/384604559.db2.gz HSXXYURRGNLZSF-RXMQYKEDSA-N -2 3 239.191 -1.887 50 0 BAAAHL O=C([O-])Cn1cc(C[C@@H]2NC(=O)[N-]C2=O)nn1 ZINC000098209797 384604735 /nfs/dbraw/zinc/60/47/35/384604735.db2.gz HSXXYURRGNLZSF-YFKPBYRVSA-N -2 3 239.191 -1.887 50 0 BAAAHL CC(=O)CC([O-])=C1C(=O)[N-]C(=O)NC1=O ZINC000100329450 188158332 /nfs/dbraw/zinc/15/83/32/188158332.db2.gz IBHCWZLZHFCJQV-UHFFFAOYSA-N -2 3 212.161 -1.483 50 0 BAAAHL Cn1c2nc(=S)[n-]nc2c(=O)[n-]c1=O ZINC000101379188 386617564 /nfs/dbraw/zinc/61/75/64/386617564.db2.gz PTHRVFWIIFUAPL-UHFFFAOYSA-N -2 3 211.206 -1.300 50 0 BAAAHL NC(=O)c1cn(CCC(=O)[O-])c(=O)[n-]c1=O ZINC000521399619 388704236 /nfs/dbraw/zinc/70/42/36/388704236.db2.gz OAXBOGYHWRIZEN-UHFFFAOYSA-N -2 3 227.176 -1.478 50 0 BAAAHL