smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[S@@](=O)c1ccccc1-c1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000169334200 188659418 /nfs/dbraw/zinc/65/94/18/188659418.db2.gz WXFCZUSUIIRLDF-LJQANCHMSA-N -2 1 278.289 0.873 1 0 CCAFML C/C(=C\CO)CO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040631371 174358202 /nfs/dbraw/zinc/35/82/02/174358202.db2.gz JVGZIEQWVFXPCX-GORDUTHDSA-N -2 1 262.091 0.151 1 0 CCAFML C/C(=C\CO)CO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000040631371 174358203 /nfs/dbraw/zinc/35/82/03/174358203.db2.gz JVGZIEQWVFXPCX-GORDUTHDSA-N -2 1 262.091 0.151 1 0 CCAFML O=C([O-])CCC(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000069488804 574416515 /nfs/dbraw/zinc/41/65/15/574416515.db2.gz IDLQQSZMOSAYTF-UHFFFAOYSA-N -2 1 255.230 0.218 1 0 endogenous,in-vitro CCAFML C/C(=C\CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)CO ZINC000040631384 174358175 /nfs/dbraw/zinc/35/81/75/174358175.db2.gz NKEZFJKNNXIXRQ-ZZXKWVIFSA-N -2 1 276.118 0.541 1 0 CCAFML C/C(=C\CCO[P@@](=O)([O-])O[P@](=O)([O-])O)CO ZINC000040631384 174358177 /nfs/dbraw/zinc/35/81/77/174358177.db2.gz NKEZFJKNNXIXRQ-ZZXKWVIFSA-N -2 1 276.118 0.541 1 0 CCAFML COc1ccccc1C([O-])=CC(=O)CC(=O)C(=O)[O-] ZINC000096902296 185128131 /nfs/dbraw/zinc/12/81/31/185128131.db2.gz LQXNNELHXFSXQV-UHFFFAOYSA-N -2 1 264.233 0.881 1 0 CCAFML CC[C@@](C)(O)CCO[P@](=O)([O-])OP(=O)([O-])[O-] ZINC000040592414 174347392 /nfs/dbraw/zinc/34/73/92/174347392.db2.gz QWXHQKPNTJLGEX-ZCFIWIBFSA-N -3 1 278.134 0.764 1 0 CCAFML CC[C@@](C)(O)CCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000040592414 174347393 /nfs/dbraw/zinc/34/73/93/174347393.db2.gz QWXHQKPNTJLGEX-ZCFIWIBFSA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@@](C)(O)CCO[P@](=O)([O-])OP(=O)([O-])O ZINC000040592414 174347394 /nfs/dbraw/zinc/34/73/94/174347394.db2.gz QWXHQKPNTJLGEX-ZCFIWIBFSA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@@](C)(O)CCOP(=O)([O-])O[P@@](=O)([O-])O ZINC000040592414 174347396 /nfs/dbraw/zinc/34/73/96/174347396.db2.gz QWXHQKPNTJLGEX-ZCFIWIBFSA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@@](C)(O)CCOP(=O)([O-])O[P@](=O)([O-])O ZINC000040592414 174347397 /nfs/dbraw/zinc/34/73/97/174347397.db2.gz QWXHQKPNTJLGEX-ZCFIWIBFSA-N -2 1 278.134 0.764 1 0 CCAFML O=C([O-])[C@H](Cc1cnc2ccccn12)[P@@](=O)([O-])O ZINC000072142803 176324138 /nfs/dbraw/zinc/32/41/38/176324138.db2.gz WEBOUWCAFRUISK-QMMMGPOBSA-N -2 1 270.181 0.508 1 0 CCAFML CC[C@@H](C)[C@@H](Nc1nc(N)[n-]c(=O)c1N=O)C(=O)[O-] ZINC000095559616 185009780 /nfs/dbraw/zinc/00/97/80/185009780.db2.gz WERMMMRUPJZCHM-RFZPGFLSSA-N -2 1 269.261 0.661 1 0 CCAFML O=C([O-])Cc1sc(C=C2NC(=O)CS2)nc1[O-] ZINC000095601070 185015570 /nfs/dbraw/zinc/01/55/70/185015570.db2.gz CXEUXJKJZCVBPJ-QHHAFSJGSA-N -2 1 272.307 0.637 1 0 CCAFML Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-] ZINC000006584871 170216448 /nfs/dbraw/zinc/21/64/48/170216448.db2.gz PRWHNPYOOJZXAT-UHFFFAOYSA-N -2 1 272.201 0.165 1 0 CCAFML Cc1cccnc1NC[C@H]([P@](=O)([O-])O)S(=O)(=O)[O-] ZINC000040584159 174345585 /nfs/dbraw/zinc/34/55/85/174345585.db2.gz NQQFKUZMEIDBEV-SSDOTTSWSA-N -2 1 296.241 0.194 1 0 CCAFML O=C([O-])CC[C@H](C[P@](=O)([O-])CCC(=O)[O-])C(=O)[O-] ZINC000013531762 560218802 /nfs/dbraw/zinc/21/88/02/560218802.db2.gz GZNKYXXCKRYSFH-ZCFIWIBFSA-N -4 1 282.185 0.297 1 0 in-vitro CCAFML C/C(=C/CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)CO ZINC000040620475 174354675 /nfs/dbraw/zinc/35/46/75/174354675.db2.gz NKEZFJKNNXIXRQ-UTCJRWHESA-N -2 1 276.118 0.541 1 0 CCAFML C/C(=C/CCO[P@@](=O)([O-])O[P@](=O)([O-])O)CO ZINC000040620475 174354677 /nfs/dbraw/zinc/35/46/77/174354677.db2.gz NKEZFJKNNXIXRQ-UTCJRWHESA-N -2 1 276.118 0.541 1 0 CCAFML O=C([O-])[C@](F)(Cc1cnc2ccccn12)[P@@](=O)([O-])O ZINC000072118750 176319115 /nfs/dbraw/zinc/31/91/15/176319115.db2.gz QNTZKVWJSZGWHM-JTQLQIEISA-N -2 1 288.171 0.805 1 0 CCAFML O=C([O-])[C@](F)(Cc1cnc2ccccn12)P(=O)([O-])[O-] ZINC000072118750 176319117 /nfs/dbraw/zinc/31/91/17/176319117.db2.gz QNTZKVWJSZGWHM-JTQLQIEISA-N -3 1 288.171 0.805 1 0 CCAFML O=C([O-])[C@@H](Cc1cnc2ccccn12)[P@@](=O)([O-])O ZINC000072142804 176324259 /nfs/dbraw/zinc/32/42/59/176324259.db2.gz WEBOUWCAFRUISK-MRVPVSSYSA-N -2 1 270.181 0.508 1 0 CCAFML O=C([O-])[C@@](F)(Cc1cnc2ccccn12)[P@@](=O)([O-])O ZINC000072118749 176319210 /nfs/dbraw/zinc/31/92/10/176319210.db2.gz QNTZKVWJSZGWHM-SNVBAGLBSA-N -2 1 288.171 0.805 1 0 CCAFML O=C([O-])[C@@](F)(Cc1cnc2ccccn12)P(=O)([O-])[O-] ZINC000072118749 176319211 /nfs/dbraw/zinc/31/92/11/176319211.db2.gz QNTZKVWJSZGWHM-SNVBAGLBSA-N -3 1 288.171 0.805 1 0 CCAFML O=C([O-])C1N=C(Cc2ccc(F)cc2)[N-]C(=O)C1=O ZINC000049113460 526408549 /nfs/dbraw/zinc/40/85/49/526408549.db2.gz AOEDATHTUPXYIO-UHFFFAOYSA-N -2 1 264.212 0.904 1 0 CCAFML CC[C@H](C)[C@H](Nc1nc(N)[n-]c(=O)c1N=O)C(=O)[O-] ZINC000095559615 185009401 /nfs/dbraw/zinc/00/94/01/185009401.db2.gz WERMMMRUPJZCHM-WHFBIAKZSA-N -2 1 269.261 0.661 1 0 CCAFML COc1ccc(-c2c[n-]n3c2nc(=O)[n-]c3=O)cc1 ZINC000096928230 185131895 /nfs/dbraw/zinc/13/18/95/185131895.db2.gz WGMSSBDKPDYBAK-UHFFFAOYSA-N -2 1 258.237 0.799 1 0 CCAFML Cc1cccnc1NC[C@@H]([P@](=O)([O-])O)S(=O)(=O)[O-] ZINC000040584157 174345475 /nfs/dbraw/zinc/34/54/75/174345475.db2.gz NQQFKUZMEIDBEV-ZETCQYMHSA-N -2 1 296.241 0.194 1 0 CCAFML COc1ccc(-c2cc3nc(=O)[n-]c(=O)n3[n-]2)cc1 ZINC000096928220 185132268 /nfs/dbraw/zinc/13/22/68/185132268.db2.gz QYYKKPJYRKVOGM-UHFFFAOYSA-N -2 1 258.237 0.799 1 0 CCAFML CC[C@@H](C)[C@H](Nc1nc(N)[n-]c(=O)c1N=O)C(=O)[O-] ZINC000095559614 185009204 /nfs/dbraw/zinc/00/92/04/185009204.db2.gz WERMMMRUPJZCHM-UHNVWZDZSA-N -2 1 269.261 0.661 1 0 CCAFML CC[C@](C)(O)CCO[P@](=O)([O-])OP(=O)([O-])[O-] ZINC000040592410 174347500 /nfs/dbraw/zinc/34/75/00/174347500.db2.gz QWXHQKPNTJLGEX-LURJTMIESA-N -3 1 278.134 0.764 1 0 CCAFML CC[C@](C)(O)CCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000040592410 174347501 /nfs/dbraw/zinc/34/75/01/174347501.db2.gz QWXHQKPNTJLGEX-LURJTMIESA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@](C)(O)CCO[P@](=O)([O-])OP(=O)([O-])O ZINC000040592410 174347502 /nfs/dbraw/zinc/34/75/02/174347502.db2.gz QWXHQKPNTJLGEX-LURJTMIESA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@](C)(O)CCOP(=O)([O-])O[P@@](=O)([O-])O ZINC000040592410 174347503 /nfs/dbraw/zinc/34/75/03/174347503.db2.gz QWXHQKPNTJLGEX-LURJTMIESA-N -2 1 278.134 0.764 1 0 CCAFML CC[C@](C)(O)CCOP(=O)([O-])O[P@](=O)([O-])O ZINC000040592410 174347505 /nfs/dbraw/zinc/34/75/05/174347505.db2.gz QWXHQKPNTJLGEX-LURJTMIESA-N -2 1 278.134 0.764 1 0 CCAFML C/C(=C/CO)CO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040620429 174355261 /nfs/dbraw/zinc/35/52/61/174355261.db2.gz JVGZIEQWVFXPCX-DJWKRKHSSA-N -2 1 262.091 0.151 1 0 CCAFML C/C(=C/CO)CO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000040620429 174355262 /nfs/dbraw/zinc/35/52/62/174355262.db2.gz JVGZIEQWVFXPCX-DJWKRKHSSA-N -2 1 262.091 0.151 1 0 CCAFML CC[C@H](C)[C@@H](Nc1nc(N)[n-]c(=O)c1N=O)C(=O)[O-] ZINC000095559617 185009061 /nfs/dbraw/zinc/00/90/61/185009061.db2.gz WERMMMRUPJZCHM-CRCLSJGQSA-N -2 1 269.261 0.661 1 0 CCAFML C/C(=C/CO)CCO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040620480 174355038 /nfs/dbraw/zinc/35/50/38/174355038.db2.gz ZWWJQTNRBFRHHJ-KXFIGUGUSA-N -2 1 276.118 0.541 1 0 CCAFML C/C(=C/CO)CCO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000040620480 174355040 /nfs/dbraw/zinc/35/50/40/174355040.db2.gz ZWWJQTNRBFRHHJ-KXFIGUGUSA-N -2 1 276.118 0.541 1 0 CCAFML C[C@@H]1C[C@H](C)C[N@@H+](C(P(=O)([O-])[O-])P(=O)([O-])[O-])C1 ZINC000040762164 174397070 /nfs/dbraw/zinc/39/70/70/174397070.db2.gz PZWXXOWJYACDCN-KNVOCYPGSA-N -3 1 287.189 0.603 1 0 CCAFML