smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)N1CCN([C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000076420683 177023295 /nfs/dbraw/zinc/02/32/95/177023295.db2.gz DDZOPWDSKXUFFS-QMMMGPOBSA-N -2 1 274.273 -0.312 10 0 CBAEML Cc1nccc(Cn2c(=O)[n-]nc2SCC(=O)[O-])n1 ZINC000061591934 527344298 /nfs/dbraw/zinc/34/42/98/527344298.db2.gz USZCBBRNZHNDGF-UHFFFAOYSA-N -2 1 281.297 -0.105 10 0 CBAEML NC(=O)CC[C@H](NC(=O)c1ncccc1[O-])C(=O)[O-] ZINC000037760210 173687670 /nfs/dbraw/zinc/68/76/70/173687670.db2.gz LQWHWHFYWMWMCF-LURJTMIESA-N -2 1 267.241 -0.764 10 0 CBAEML C[C@]1(CO)O[P@](=O)([O-])OP(=O)([O-])OC[C@H]1O ZINC000038665370 174151335 /nfs/dbraw/zinc/15/13/35/174151335.db2.gz SFRQRNJMIIUYDI-RFZPGFLSSA-N -2 1 278.090 -0.638 10 0 in-vivo CBAEML C[C@]1(CO)OP(=O)([O-])O[P@@](=O)([O-])OC[C@H]1O ZINC000038665370 174151338 /nfs/dbraw/zinc/15/13/38/174151338.db2.gz SFRQRNJMIIUYDI-RFZPGFLSSA-N -2 1 278.090 -0.638 10 0 in-vivo CBAEML C[C@]1(CO)OP(=O)([O-])O[P@](=O)([O-])OC[C@H]1O ZINC000038665370 174151339 /nfs/dbraw/zinc/15/13/39/174151339.db2.gz SFRQRNJMIIUYDI-RFZPGFLSSA-N -2 1 278.090 -0.638 10 0 in-vivo CBAEML O=C([O-])c1ccc(S(=O)(=O)NCc2nn[n-]n2)cc1 ZINC000044930050 175279570 /nfs/dbraw/zinc/27/95/70/175279570.db2.gz BPPPWDZTMYFYIO-UHFFFAOYSA-N -2 1 283.269 -0.624 10 0 CBAEML COCC[C@@H](NC(=O)N[C@H](C)c1nn[n-]n1)C(=O)[O-] ZINC000052788110 521845990 /nfs/dbraw/zinc/84/59/90/521845990.db2.gz RQIBFAXDERGRIB-PHDIDXHHSA-N -2 1 272.265 -0.950 10 0 CBAEML O=C([O-])C[S@@](=O)CCC[N-]C(=O)C(F)(F)F ZINC000307317332 352752973 /nfs/dbraw/zinc/75/29/73/352752973.db2.gz KMEYIFGLRXTQGV-INIZCTEOSA-N -2 1 261.221 -0.112 10 0 CBAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-][C@@H](C)CC(=O)[O-] ZINC000037463876 173225308 /nfs/dbraw/zinc/22/53/08/173225308.db2.gz IGCNUVAFOPHOEQ-BYPYZUCNSA-N -2 1 280.327 -0.114 10 0 CBAEML Cc1nc(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])no1 ZINC000231788114 352278211 /nfs/dbraw/zinc/27/82/11/352278211.db2.gz LOLUJUIKOSUEMP-UHFFFAOYSA-N -2 1 287.257 -0.722 10 0 CBAEML CC[C@@H]([N-]S(=O)(=O)c1sc(=O)[nH]c1C)C(=O)[O-] ZINC000035410747 172181885 /nfs/dbraw/zinc/18/18/85/172181885.db2.gz IKRMNBRQASBTIE-RXMQYKEDSA-N -2 1 280.327 -0.114 10 0 CBAEML O=C([O-])C[C@H]1C(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000072416886 136481332 /nfs/dbraw/zinc/48/13/32/136481332.db2.gz AVUOJKXOQMRIJX-ZCFIWIBFSA-N -2 1 294.267 -0.883 10 0 CBAEML O=C([O-])CC[C@]1(C(=O)[O-])N[C@@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000003589428 304063627 /nfs/dbraw/zinc/06/36/27/304063627.db2.gz XGCZNSAJOHDWQS-KBUNVGBDSA-N -3 1 283.240 -0.847 10 0 CBAEML CC[C@H]([N-]S(=O)(=O)c1sc(=O)[nH]c1C)C(=O)[O-] ZINC000035410746 172181743 /nfs/dbraw/zinc/18/17/43/172181743.db2.gz IKRMNBRQASBTIE-YFKPBYRVSA-N -2 1 280.327 -0.114 10 0 CBAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCCC(=O)[O-] ZINC000037461951 173224656 /nfs/dbraw/zinc/22/46/56/173224656.db2.gz TXCAGJJYIJICQI-UHFFFAOYSA-N -2 1 280.327 -0.112 10 0 CBAEML CCOC(=O)N1CCN([C@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000076420686 177023373 /nfs/dbraw/zinc/02/33/73/177023373.db2.gz DDZOPWDSKXUFFS-MRVPVSSYSA-N -2 1 274.273 -0.312 10 0 CBAEML C[C@]1(C(=O)[O-])CCN(C(=O)NCc2nn[n-]n2)C1 ZINC000062934739 525229754 /nfs/dbraw/zinc/22/97/54/525229754.db2.gz NJWGQIRFCZENSN-VIFPVBQESA-N -2 1 254.250 -0.794 10 0 CBAEML C[C@H](C(=O)N(C)C)n1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061592109 525928495 /nfs/dbraw/zinc/92/84/95/525928495.db2.gz KTSROIOZQGHOMW-RXMQYKEDSA-N -2 1 274.302 -0.603 10 0 CBAEML O=C([O-])C[S@](=O)CCC[N-]C(=O)C(F)(F)F ZINC000307317333 352753335 /nfs/dbraw/zinc/75/33/35/352753335.db2.gz KMEYIFGLRXTQGV-MRXNPFEDSA-N -2 1 261.221 -0.112 10 0 CBAEML CC(C)NC(=O)Cn1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061591770 519709748 /nfs/dbraw/zinc/70/97/48/519709748.db2.gz PEJOVVOFZMFOOJ-UHFFFAOYSA-N -2 1 274.302 -0.727 10 0 CBAEML COC(=O)[C@H](C)[N-]S(=O)(=O)[N-]C(=O)OC(C)(C)C ZINC000095586161 185012597 /nfs/dbraw/zinc/01/25/97/185012597.db2.gz GNCCTDKUYQRHGJ-LURJTMIESA-N -2 1 282.318 -0.093 10 0 CBAEML O=C([O-])CC[C@]1(C(=O)[O-])N[C@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000001631504 304063656 /nfs/dbraw/zinc/06/36/56/304063656.db2.gz XGCZNSAJOHDWQS-KGFZYKRKSA-N -3 1 283.240 -0.847 10 0 in-vitro CBAEML COCC[C@@H](NC(=O)N[C@@H](C)c1nn[n-]n1)C(=O)[O-] ZINC000052788109 521845253 /nfs/dbraw/zinc/84/52/53/521845253.db2.gz RQIBFAXDERGRIB-NTSWFWBYSA-N -2 1 272.265 -0.950 10 0 CBAEML COCC[C@H](NC(=O)N[C@@H](C)c1nn[n-]n1)C(=O)[O-] ZINC000052788107 521963304 /nfs/dbraw/zinc/96/33/04/521963304.db2.gz RQIBFAXDERGRIB-WDSKDSINSA-N -2 1 272.265 -0.950 10 0 CBAEML C[C@@H](c1nncn1C)n1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061591902 526186478 /nfs/dbraw/zinc/18/64/78/526186478.db2.gz QGKQIHDRKFBGFU-YFKPBYRVSA-N -2 1 284.301 -0.514 10 0 CBAEML O=c1[n-]c(=O)c(I)c([O-])[nH]1 ZINC000159854923 351966762 /nfs/dbraw/zinc/96/67/62/351966762.db2.gz BCCIUMBAWNMFBY-UHFFFAOYSA-N -2 1 253.983 -0.214 10 0 CBAEML O=C([O-])Cn1cc(S(=O)(=O)[N-]CC(F)(F)F)cn1 ZINC000035651735 172328292 /nfs/dbraw/zinc/32/82/92/172328292.db2.gz FOUGNWXCHLNHNS-UHFFFAOYSA-N -2 1 287.219 -0.192 10 0 CBAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-][C@H](C)CC(=O)[O-] ZINC000037463878 173225281 /nfs/dbraw/zinc/22/52/81/173225281.db2.gz IGCNUVAFOPHOEQ-SCSAIBSYSA-N -2 1 280.327 -0.114 10 0 CBAEML O=C1CN(c2c([O-])c(F)cc(F)c2F)S(=O)(=O)[N-]1 ZINC000043153759 304640880 /nfs/dbraw/zinc/64/08/80/304640880.db2.gz JTFXLNNZDNTUPP-UHFFFAOYSA-N -2 1 282.199 -0.010 10 0 CBAEML C[C@H](c1nncn1C)n1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061591903 526189671 /nfs/dbraw/zinc/18/96/71/526189671.db2.gz QGKQIHDRKFBGFU-RXMQYKEDSA-N -2 1 284.301 -0.514 10 0 CBAEML O=C([O-])CC[C@@]1(C(=O)[O-])N[C@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000001631503 304060679 /nfs/dbraw/zinc/06/06/79/304060679.db2.gz XGCZNSAJOHDWQS-UPONEAKYSA-N -3 1 283.240 -0.847 10 0 CBAEML CCN(C(=O)NCc1nn[n-]n1)C(C)(C)C(=O)[O-] ZINC000061176851 519974083 /nfs/dbraw/zinc/97/40/83/519974083.db2.gz OEVQSBSIZAEQKP-UHFFFAOYSA-N -2 1 256.266 -0.406 10 0 CBAEML COCC[C@H](NC(=O)N[C@H](C)c1nn[n-]n1)C(=O)[O-] ZINC000052788108 521964439 /nfs/dbraw/zinc/96/44/39/521964439.db2.gz RQIBFAXDERGRIB-RITPCOANSA-N -2 1 272.265 -0.950 10 0 CBAEML CCOCc1nc2c(nnn2CC(=O)[O-])c(=O)[n-]1 ZINC000253561608 352383660 /nfs/dbraw/zinc/38/36/60/352383660.db2.gz CHAKRMGEKRVQKD-UHFFFAOYSA-N -2 1 253.218 -0.452 10 0 CBAEML CCCN(CC(=O)[O-])C(=O)N[C@@H](C)c1nn[n-]n1 ZINC000044935891 175281187 /nfs/dbraw/zinc/28/11/87/175281187.db2.gz MCZVZMTWLVSCET-LURJTMIESA-N -2 1 256.266 -0.233 10 0 CBAEML CCCN(CC(=O)[O-])C(=O)N[C@H](C)c1nn[n-]n1 ZINC000044935895 175281064 /nfs/dbraw/zinc/28/10/64/175281064.db2.gz MCZVZMTWLVSCET-ZCFIWIBFSA-N -2 1 256.266 -0.233 10 0 CBAEML NC(=O)CC[C@H](NC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000104409888 185991726 /nfs/dbraw/zinc/99/17/26/185991726.db2.gz DLXAGZSAIIRHOB-QMMMGPOBSA-N -2 1 267.241 -0.764 10 0 CBAEML O=C([O-])CC[C@@]1(C(=O)[O-])N[C@@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000001531128 304060659 /nfs/dbraw/zinc/06/06/59/304060659.db2.gz XGCZNSAJOHDWQS-KSBSHMNSSA-N -3 1 283.240 -0.847 10 0 CBAEML CC(C)CN(CC(=O)[O-])C(=O)NCc1nn[n-]n1 ZINC000062744480 519710919 /nfs/dbraw/zinc/71/09/19/519710919.db2.gz GENKUMMFMGPPHV-UHFFFAOYSA-N -2 1 256.266 -0.548 10 0 CBAEML C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)[O-])C(=O)[O-] ZINC000027728466 351370073 /nfs/dbraw/zinc/37/00/73/351370073.db2.gz XJRYTXUCURQKKH-ONGXEEELSA-N -2 1 294.307 -0.139 10 0 CBAEML O=C([O-])C[C@H]1C(=O)Nc2nc(N3CCCC3)[n-]c(=O)c21 ZINC000072416887 351646404 /nfs/dbraw/zinc/64/64/04/351646404.db2.gz SXUJQYDBENSKFC-ZCFIWIBFSA-N -2 1 278.268 -0.120 10 0 CBAEML CCn1c(=O)c(C(=O)[O-])nc2c(=O)[n-]c(=O)[nH]c21 ZINC000584658034 374376491 /nfs/dbraw/zinc/37/64/91/374376491.db2.gz KLAAFUJCVDZIFR-UHFFFAOYSA-N -2 1 252.186 -0.684 10 0 CBAEML O=C([O-])CNC(=O)CNC(=O)c1cc(Cl)ccc1[O-] ZINC000035384288 172166579 /nfs/dbraw/zinc/16/65/79/172166579.db2.gz LEYCCXBPCJZKDC-UHFFFAOYSA-N -2 1 286.671 -0.024 10 0 CBAEML O=C([O-])CNC(=O)CNC(=O)c1ccc(Cl)cc1[O-] ZINC000035384301 172166715 /nfs/dbraw/zinc/16/67/15/172166715.db2.gz JKSTTZBCCCDNMC-UHFFFAOYSA-N -2 1 286.671 -0.024 10 0 CBAEML C[C@@H](C(=O)N(C)C)n1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061592108 526239524 /nfs/dbraw/zinc/23/95/24/526239524.db2.gz KTSROIOZQGHOMW-YFKPBYRVSA-N -2 1 274.302 -0.603 10 0 CBAEML