smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc([N-]S(=O)(=O)C2CC2)c([O-])c1 ZINC001259275979 991937679 /nfs/dbraw/zinc/93/76/79/991937679.db2.gz KGQVLPUASFCESI-UHFFFAOYSA-N -2 1 238.268 1.168 20 30 BDEDML CCCS(=O)(=O)[N-]c1ccc(C#N)cc1[O-] ZINC001253704902 969336796 /nfs/dbraw/zinc/33/67/96/969336796.db2.gz DMNMNPOIYWNTKB-UHFFFAOYSA-N -2 1 240.284 1.416 20 30 BDEDML C=C[C@@H](CC)OCCCC[P@](=O)([O-])O ZINC001225021900 974149351 /nfs/dbraw/zinc/14/93/51/974149351.db2.gz KCUIHWYYIYBHAP-VIFPVBQESA-N -2 1 222.221 1.926 20 30 BDEDML O=C([O-])CCNN=Cc1ccc([O-])c(F)c1F ZINC001595060927 951516571 /nfs/dbraw/zinc/51/65/71/951516571.db2.gz QCLSAHKPZCEECN-UHFFFAOYSA-N -2 1 244.197 1.069 20 30 BDEDML CCS(=O)(=O)[N-]c1ccc(C#N)cc1[O-] ZINC001253361361 969138299 /nfs/dbraw/zinc/13/82/99/969138299.db2.gz QHLRSKFBOQCYKZ-UHFFFAOYSA-N -2 1 226.257 1.025 20 30 BDEDML O=C([O-])CNN=Cc1ccc([O-])c(Cl)c1 ZINC000382099910 710776387 /nfs/dbraw/zinc/77/63/87/710776387.db2.gz GDGLBVUUPISKRL-UHFFFAOYSA-N -2 1 228.635 1.054 20 30 BDEDML O=C([O-])CNN=Cc1cc(Cl)c(F)cc1[O-] ZINC000382167729 710802439 /nfs/dbraw/zinc/80/24/39/710802439.db2.gz VKUVUYPWBZTGLY-UHFFFAOYSA-N -2 1 246.625 1.193 20 30 BDEDML N#CCS(=O)(=O)[N-]c1ccc(Cl)cc1[O-] ZINC000160406209 964811405 /nfs/dbraw/zinc/81/14/05/964811405.db2.gz YMOAUPWKWJOREM-UHFFFAOYSA-N -2 1 246.675 1.311 20 30 BDEDML CCc1oc(C)c([O-])c1Oc1ncccc1[O-] ZINC001225655784 974627059 /nfs/dbraw/zinc/62/70/59/974627059.db2.gz ZKCICAAATJOYEU-SSDOTTSWSA-N -2 1 235.239 1.775 20 30 BDEDML CC(C#N)C(=O)N=c1cc(-c2ccccc2)[nH][nH]1 ZINC000335999261 134043890 /nfs/dbraw/zinc/04/38/90/134043890.db2.gz MHGYIUWQJWQPLS-SECBINFHSA-N -2 1 240.266 1.597 20 30 BDEDML CCc1oc(C)c([O-])c1Oc1ncccc1[O-] ZINC001225655785 974627497 /nfs/dbraw/zinc/62/74/97/974627497.db2.gz ZKCICAAATJOYEU-ZETCQYMHSA-N -2 1 235.239 1.775 20 30 BDEDML O=C([O-])CCNN=Cc1cccc([O-])c1Cl ZINC001595060995 977936088 /nfs/dbraw/zinc/93/60/88/977936088.db2.gz WKYYYOCQDDDQMG-UHFFFAOYSA-N -2 1 242.662 1.444 20 30 BDEDML CCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001253361807 969141783 /nfs/dbraw/zinc/14/17/83/969141783.db2.gz ZZZJDIDCXYRCJR-UHFFFAOYSA-N -2 1 226.257 1.025 20 30 BDEDML CC(=NNCCC(=O)[O-])c1ccc(F)cc1[O-] ZINC000819726686 586988955 /nfs/dbraw/zinc/98/89/55/586988955.db2.gz NWSIEXGNJMVCNP-UHFFFAOYSA-N -2 1 240.234 1.320 20 30 BDEDML C#CCCNC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000738457013 602864748 /nfs/dbraw/zinc/86/47/48/602864748.db2.gz IPNPMHGGYSQPOH-UHFFFAOYSA-N -2 1 248.238 1.235 20 30 BDEDML N#CCS(=O)(=O)[N-]c1c([O-])cccc1Cl ZINC001192978733 981222343 /nfs/dbraw/zinc/22/23/43/981222343.db2.gz CXCREWQKUVGTJH-UHFFFAOYSA-N -2 1 246.675 1.311 20 30 BDEDML N#Cc1cc([N-]S(=O)(=O)C(F)F)ccc1[O-] ZINC001259959781 992062198 /nfs/dbraw/zinc/06/21/98/992062198.db2.gz YFBWORKTJAVQIH-UHFFFAOYSA-N -2 1 248.210 1.228 20 30 BDEDML C=C[C@H](C)ON=C([O-])N=c1cn[n-]s1 ZINC000844639385 588212263 /nfs/dbraw/zinc/21/22/63/588212263.db2.gz RNGZLRYWBPKONU-YFKPBYRVSA-N -2 1 214.250 1.166 20 30 BDEDML CCCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001253704924 969337064 /nfs/dbraw/zinc/33/70/64/969337064.db2.gz GHDCQDJIIARBFI-UHFFFAOYSA-N -2 1 240.284 1.416 20 30 BDEDML CC[C@H](NN=Cc1cccc(F)c1[O-])C(=O)[O-] ZINC000793070885 586009408 /nfs/dbraw/zinc/00/94/08/586009408.db2.gz FWBRIDYPYMMIJD-VIFPVBQESA-N -2 1 240.234 1.318 20 30 BDEDML O=C([O-])CCNN=Cc1ccc([O-])c(Cl)c1 ZINC000821525098 587125897 /nfs/dbraw/zinc/12/58/97/587125897.db2.gz YLMJUKXVRYIGLQ-UHFFFAOYSA-N -2 1 242.662 1.444 20 30 BDEDML O=C([O-])CNN=Cc1cccc([O-])c1Cl ZINC000382398254 711601847 /nfs/dbraw/zinc/60/18/47/711601847.db2.gz OWYDASNGEZLGDJ-UHFFFAOYSA-N -2 1 228.635 1.054 20 30 BDEDML C#CCN(CC(=O)[O-])Cc1cccc(F)c1[O-] ZINC001588423934 982197090 /nfs/dbraw/zinc/19/70/90/982197090.db2.gz HFGCDAZIQOUCDE-UHFFFAOYSA-N -2 1 237.230 1.051 20 30 BDEDML CC(C#N)C(=O)N=c1cc(-c2ccccc2)[nH][nH]1 ZINC000335999264 134043634 /nfs/dbraw/zinc/04/36/34/134043634.db2.gz MHGYIUWQJWQPLS-VIFPVBQESA-N -2 1 240.266 1.597 20 30 BDEDML CC[C@@H](NN=Cc1cccc(F)c1[O-])C(=O)[O-] ZINC000793070884 586009537 /nfs/dbraw/zinc/00/95/37/586009537.db2.gz FWBRIDYPYMMIJD-SECBINFHSA-N -2 1 240.234 1.318 20 30 BDEDML C=C[C@@H](C)OCCCC[P@](=O)([O-])O ZINC001225022805 974151210 /nfs/dbraw/zinc/15/12/10/974151210.db2.gz SBBBXYUBVMQWHR-MRVPVSSYSA-N -2 1 208.194 1.535 20 30 BDEDML C=C[C@@H](Sc1nc(CC)cc(=O)[n-]1)C(=O)[O-] ZINC001602828822 979281112 /nfs/dbraw/zinc/28/11/12/979281112.db2.gz QKZRAHDVKAVCAL-SSDOTTSWSA-N -2 1 240.284 1.476 20 30 BDEDML C=C[C@@H](C)ON=C([O-])N=c1cn[n-]s1 ZINC000844639384 588212187 /nfs/dbraw/zinc/21/21/87/588212187.db2.gz RNGZLRYWBPKONU-RXMQYKEDSA-N -2 1 214.250 1.166 20 30 BDEDML O=C([O-])CNN=Cc1c([O-])ccc(Cl)c1F ZINC000382332799 710971838 /nfs/dbraw/zinc/97/18/38/710971838.db2.gz XAQLPKFJJUCTSW-UHFFFAOYSA-N -2 1 246.625 1.193 20 30 BDEDML C#C[C@H](CC)OCCCC[P@](=O)([O-])O ZINC001225022729 974148907 /nfs/dbraw/zinc/14/89/07/974148907.db2.gz RBARIBYOPDFRKF-SECBINFHSA-N -2 1 220.205 1.373 20 30 BDEDML C=CS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001198609518 982794272 /nfs/dbraw/zinc/79/42/72/982794272.db2.gz DMVRFDVKHDUTCL-UHFFFAOYSA-N -2 1 224.241 1.149 20 30 BDEDML N#Cc1cccc([O-])c1[N-]S(=O)(=O)C1CC1 ZINC001259276345 991942576 /nfs/dbraw/zinc/94/25/76/991942576.db2.gz ZRFXLGDOCSURQZ-UHFFFAOYSA-N -2 1 238.268 1.168 20 30 BDEDML C=C[C@H](C)OCCCC[P@](=O)([O-])O ZINC001225022808 974149814 /nfs/dbraw/zinc/14/98/14/974149814.db2.gz SBBBXYUBVMQWHR-QMMMGPOBSA-N -2 1 208.194 1.535 20 30 BDEDML C=CCNC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000738494723 602840575 /nfs/dbraw/zinc/84/05/75/602840575.db2.gz DBOVCWBTAKWXBF-UHFFFAOYSA-N -2 1 236.227 1.398 20 30 BDEDML C=CCS(=O)(=O)[N-]c1cc(F)c(F)cc1[O-] ZINC001259930152 992029336 /nfs/dbraw/zinc/02/93/36/992029336.db2.gz LYBLTZSFSAXYLL-UHFFFAOYSA-N -2 1 249.238 1.598 20 30 BDEDML C[C@@H](C#N)S(=O)(=O)[N-]c1cccc(F)c1[O-] ZINC000707901389 958807612 /nfs/dbraw/zinc/80/76/12/958807612.db2.gz UPLZYRNBRGNIBD-LURJTMIESA-N -2 1 244.247 1.185 20 30 BDEDML C=C(C)CON=C([O-])N=c1cn[n-]s1 ZINC000844638320 588211912 /nfs/dbraw/zinc/21/19/12/588211912.db2.gz HLRDEABHEBAACT-UHFFFAOYSA-N -2 1 214.250 1.167 20 30 BDEDML C=C[C@H](CC)OCCCC[P@](=O)([O-])O ZINC001225021898 974151744 /nfs/dbraw/zinc/15/17/44/974151744.db2.gz KCUIHWYYIYBHAP-SECBINFHSA-N -2 1 222.221 1.926 20 30 BDEDML C=CCS(=O)(=O)[N-]c1cccc(Cl)c1[O-] ZINC000710881519 962518836 /nfs/dbraw/zinc/51/88/36/962518836.db2.gz AUIOXAPGCVNSRQ-UHFFFAOYSA-N -2 1 247.703 1.973 20 30 BDEDML CC(=NNCC(=O)[O-])c1cc(F)cc(F)c1[O-] ZINC000814958716 586658642 /nfs/dbraw/zinc/65/86/42/586658642.db2.gz MJOUDDMHCFFBTI-UHFFFAOYSA-N -2 1 244.197 1.069 20 30 BDEDML CC(=NNCC(=O)[O-])c1ccc([O-])c(Cl)c1 ZINC000378874986 712365616 /nfs/dbraw/zinc/36/56/16/712365616.db2.gz XYDQWTOKORIOES-UHFFFAOYSA-N -2 1 242.662 1.444 20 30 BDEDML C[C@H](C#N)S(=O)(=O)[N-]c1cccc(F)c1[O-] ZINC000707901390 958807403 /nfs/dbraw/zinc/80/74/03/958807403.db2.gz UPLZYRNBRGNIBD-ZCFIWIBFSA-N -2 1 244.247 1.185 20 30 BDEDML C=CCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001259931178 992035684 /nfs/dbraw/zinc/03/56/84/992035684.db2.gz WSBPAYARLWLCIT-UHFFFAOYSA-N -2 1 238.268 1.192 20 30 BDEDML CC(C)S(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001252530718 968768383 /nfs/dbraw/zinc/76/83/83/968768383.db2.gz XZFUQUZVTJCWOU-UHFFFAOYSA-N -2 1 240.284 1.414 20 30 BDEDML C#C[C@@H](CC)OCCCC[P@](=O)([O-])O ZINC001225022730 974149076 /nfs/dbraw/zinc/14/90/76/974149076.db2.gz RBARIBYOPDFRKF-VIFPVBQESA-N -2 1 220.205 1.373 20 30 BDEDML N#Cc1cnoc1[N-]c1cc(C(=O)[O-])cnc1F ZINC001215122671 970638352 /nfs/dbraw/zinc/63/83/52/970638352.db2.gz MQTRXFYHVOUTLK-UHFFFAOYSA-N -2 1 248.173 1.522 20 30 BDEDML C=C[C@H](Sc1nc(CC)cc(=O)[n-]1)C(=O)[O-] ZINC001602828824 979283043 /nfs/dbraw/zinc/28/30/43/979283043.db2.gz QKZRAHDVKAVCAL-ZETCQYMHSA-N -2 1 240.284 1.476 20 30 BDEDML CN(CC#N)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833870186 587737645 /nfs/dbraw/zinc/73/76/45/587737645.db2.gz LQNGIIXPDDZMAV-UHFFFAOYSA-N -2 1 249.226 1.078 20 30 BDEDML N#Cc1cccc([O-])c1[N-]S(=O)(=O)C(F)F ZINC001259959019 992062308 /nfs/dbraw/zinc/06/23/08/992062308.db2.gz BQULAEDKQFUNCE-UHFFFAOYSA-N -2 1 248.210 1.228 20 30 BDEDML