smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[P@@]([O-])(O)/C=C/CNO 14442659 583303616 /nfs/dbraw/zinc/30/36/16/583303616.db2.gz HSFPUYYGGRYBCD-HNQUOIGGSA-N -2 1 153.074 -0.343 50 0 ABAAML C[C@H](C(=O)[O-])[P@](=O)([O-])O 2008861 342966209 /nfs/dbraw/zinc/96/62/09/342966209.db2.gz GUXRZQZCNOHHDO-UWTATZPHSA-N -2 1 154.058 -0.363 50 0 ABAAML CC(=O)N[C@@H](C[P@H](=O)[O-])C(=O)[O-] 4535454 166280489 /nfs/dbraw/zinc/28/04/89/166280489.db2.gz ZCAAAHNEFLDGQH-BYPYZUCNSA-N -2 1 195.111 -0.957 50 0 ABAAML CC(=O)N[C@H](C[P@H](=O)[O-])C(=O)[O-] 4535455 166282069 /nfs/dbraw/zinc/28/20/69/166282069.db2.gz ZCAAAHNEFLDGQH-SCSAIBSYSA-N -2 1 195.111 -0.957 50 0 ABAAML COCc1ncc(C(=O)[O-])c(=O)[n-]1 50103015 168196493 /nfs/dbraw/zinc/19/64/93/168196493.db2.gz WQJKFTKBBKRUHO-UHFFFAOYSA-N -2 1 184.151 -0.386 50 0 ABAAML C[C@@H](C(=O)[O-])[P@](=O)([O-])O 2008859 168327884 /nfs/dbraw/zinc/32/78/84/168327884.db2.gz GUXRZQZCNOHHDO-REOHCLBHSA-N -2 1 154.058 -0.363 50 0 ABAAML O=C([O-])C=C1SC(=O)[N-]C1=O 12362020 169335409 /nfs/dbraw/zinc/33/54/09/169335409.db2.gz GZMAUGAAAMRIDY-UPHRSURJSA-N -2 1 173.149 -0.062 50 0 in-vitro ABAAML O=C([O-])CC[P@@](=O)([O-])O 2008858 169338467 /nfs/dbraw/zinc/33/84/67/169338467.db2.gz NLBSQHGCGGFVJW-UHFFFAOYSA-N -2 1 154.058 -0.361 50 0 in-vivo ABAAML O=C([O-])CCn1cc[n-]c(=O)c1=O 57218431 169340566 /nfs/dbraw/zinc/34/05/66/169340566.db2.gz HOTUXCYCSCDRGV-UHFFFAOYSA-N -2 1 184.151 -0.989 50 0 ABAAML O=C([O-])CNC(=O)c1cncc([O-])c1 251651 169341141 /nfs/dbraw/zinc/34/11/41/169341141.db2.gz CVOJDRRKJPJPOM-UHFFFAOYSA-N -2 1 196.162 -0.398 50 0 ABAAML O=C([O-])CNC(=O)c1ncccc1[O-] 33978615 169341350 /nfs/dbraw/zinc/34/13/50/169341350.db2.gz IZQMRNMMPSNPJM-UHFFFAOYSA-N -2 1 196.162 -0.398 50 0 in-vitro ABAAML O=C([O-])C[C@@H](C[P@H](=O)[O-])C(=O)[O-] 2352690 169342246 /nfs/dbraw/zinc/34/22/46/169342246.db2.gz QSUGBPBTWCSYMV-VKHMYHEASA-N -3 1 196.095 -0.371 50 0 ABAAML O=C([O-])C[P@@](=O)([O-])O 3869741 169342424 /nfs/dbraw/zinc/34/24/24/169342424.db2.gz XUYJLQHKOGNDPB-UHFFFAOYSA-N -2 1 140.031 -0.751 50 0 endogenous,in-man ABAAML O=C([O-])CSc1nccc(=O)[n-]1 4243801 169342493 /nfs/dbraw/zinc/34/24/93/169342493.db2.gz UTNGKZVZTLXQKE-UHFFFAOYSA-N -2 1 186.192 -0.053 50 0 ABAAML O=C([O-])C[C@H](C[P@H](=O)[O-])C(=O)[O-] 2352692 169343315 /nfs/dbraw/zinc/34/33/15/169343315.db2.gz QSUGBPBTWCSYMV-GSVOUGTGSA-N -3 1 196.095 -0.371 50 0 ABAAML O=C([O-])Cc1cnc2[n-]cnn2c1=O 72323963 169343927 /nfs/dbraw/zinc/34/39/27/169343927.db2.gz PMJHWTCHFTZPTQ-UHFFFAOYSA-N -2 1 194.150 -0.543 50 0 ABAAML O=C([O-])Cc1[nH]ncc1C(=O)[O-] 82854806 169343988 /nfs/dbraw/zinc/34/39/88/169343988.db2.gz AUIACXPRWVPFHR-UHFFFAOYSA-N -2 1 170.124 -0.265 50 0 ABAAML O=C([O-])Cn1cnc(=O)[n-]1 217043264 169345325 /nfs/dbraw/zinc/34/53/25/169345325.db2.gz UVDHKCKGFQOYAM-UHFFFAOYSA-N -2 1 143.102 -0.932 50 0 ABAAML O=C([O-])[C@@H]1CSC[C@@H](C(=O)[O-])N1 13544005 169348851 /nfs/dbraw/zinc/34/88/51/169348851.db2.gz MHRLWUPLSHYLOK-IMJSIDKUSA-N -2 1 191.208 -0.771 50 0 in-vitro ABAAML O=C([O-])[C@H]1CSC[C@H](C(=O)[O-])N1 13544011 169353340 /nfs/dbraw/zinc/35/33/40/169353340.db2.gz MHRLWUPLSHYLOK-QWWZWVQMSA-N -2 1 191.208 -0.771 50 0 in-vitro ABAAML O=C([O-])[C@H]1CSC[C@@H](C(=O)[O-])N1 18087165 169353604 /nfs/dbraw/zinc/35/36/04/169353604.db2.gz MHRLWUPLSHYLOK-ZXZARUISSA-N -2 1 191.208 -0.771 50 0 in-vitro ABAAML O=C([O-])c1cc(=O)n2nc[n-]c2n1 100484792 169355234 /nfs/dbraw/zinc/35/52/34/169355234.db2.gz FZEGQZXFYKTDOK-UHFFFAOYSA-N -2 1 180.123 -0.884 50 0 in-vitro ABAAML O=C([O-])c1cnc2[n-]cnn2c1=O 6413816 169360008 /nfs/dbraw/zinc/36/00/08/169360008.db2.gz BVJYXVOQPBYXDV-UHFFFAOYSA-N -2 1 180.123 -0.884 50 0 in-vitro ABAAML O=C1CCCN1CC[P@@](=O)([O-])O 4482253 169371976 /nfs/dbraw/zinc/37/19/76/169371976.db2.gz QUNUPCFSHRVPAN-UHFFFAOYSA-N -2 1 193.139 -0.214 50 0 ABAAML O=C1CCCN1C[P@@](=O)([O-])O 20146245 169372207 /nfs/dbraw/zinc/37/22/07/169372207.db2.gz SRWRTHLVKIEPGY-UHFFFAOYSA-N -2 1 179.112 -0.256 50 0 ABAAML O=C([O-])CNc1nc(F)cc(=O)[n-]1 6025468 171018597 /nfs/dbraw/zinc/01/85/97/171018597.db2.gz PWYANJBISBTCBW-UHFFFAOYSA-N -2 1 187.130 -0.595 50 0 ABAAML O=C([O-])c1nc[nH]c1C(=O)[O-] 15852947 171029844 /nfs/dbraw/zinc/02/98/44/171029844.db2.gz ZEVWQFWTGHFIDH-UHFFFAOYSA-N -2 1 156.097 -0.194 50 0 in-vitro ABAAML O=C([O-])c1n[nH]c(=S)[n-]c1=O 16382849 171030226 /nfs/dbraw/zinc/03/02/26/171030226.db2.gz FNIWYYXBXXNBTQ-UHFFFAOYSA-N -2 1 173.153 -0.062 50 0 ABAAML O=C([O-])c1nc(O)cc(=O)[nH]1 62152387 171103138 /nfs/dbraw/zinc/10/31/38/171103138.db2.gz TYCRGCVWEVPXJQ-UHFFFAOYSA-N -3 1 156.097 -0.826 50 0 ABAAML O=C([O-])Cc1cnc2[n-]cnn2c1=O 105888837 171149531 /nfs/dbraw/zinc/14/95/31/171149531.db2.gz RXHFJBBMNZNLNN-UHFFFAOYSA-N -2 1 194.150 -0.955 50 0 ABAAML O=C([O-])c1[nH]c(=O)[n-]c(=O)c1Cl 1663997 171207408 /nfs/dbraw/zinc/20/74/08/171207408.db2.gz AJYLJEAORVKEHN-UHFFFAOYSA-N -2 1 190.542 -0.585 50 0 in-vitro ABAAML O=C([O-])C1([P@@](=O)([O-])O)CC1 1618739 342952248 /nfs/dbraw/zinc/95/22/48/342952248.db2.gz WGRPTPLJWFEPFZ-UHFFFAOYSA-N -2 1 166.069 -0.219 50 0 ABAAML CN(CC(=O)[O-])CC(=O)[O-] 1718572 342962020 /nfs/dbraw/zinc/96/20/20/342962020.db2.gz XWSGEVNYFYKXCP-UHFFFAOYSA-N -2 1 147.130 -0.913 50 0 in-vitro ABAAML C[C@]([NH3+])(CC[P@](=O)([O-])O)C(=O)[O-] 2139819 342969737 /nfs/dbraw/zinc/96/97/37/342969737.db2.gz HONKEGXLWUDTCF-YFKPBYRVSA-N -2 1 197.127 -0.644 50 0 biogenic,in-vitro ABAAML O=C([O-])C[P@@](=O)([O-])CO 3099496 342980737 /nfs/dbraw/zinc/98/07/37/342980737.db2.gz XSYQWSDESMWDLA-UHFFFAOYSA-N -2 1 154.058 -0.709 50 0 ABAAML Cc1cc(=O)n2[n-]c(C(=O)[O-])nc2n1 6069610 343012442 /nfs/dbraw/zinc/01/24/42/343012442.db2.gz ARNOIIJLIFFFKC-UHFFFAOYSA-N -2 1 194.150 -0.576 50 0 ABAAML N/C(=C\C(=O)[O-])C[P@](=O)([O-])O 100789921 343720650 /nfs/dbraw/zinc/72/06/50/343720650.db2.gz MXCFJUORCXVLIB-IWQZZHSRSA-N -2 1 181.084 -0.909 50 0 biogenic ABAAML C[C@@]([NH3+])(CC[P@](=O)([O-])O)C(=O)[O-] 2139818 351303939 /nfs/dbraw/zinc/30/39/39/351303939.db2.gz HONKEGXLWUDTCF-RXMQYKEDSA-N -2 1 197.127 -0.644 50 0 biogenic,in-vitro ABAAML O=NN(CC(=O)[O-])C[P@@](=O)([O-])O 5178422 351340281 /nfs/dbraw/zinc/34/02/81/351340281.db2.gz BJYYBQPCMQGLLZ-UHFFFAOYSA-N -2 1 198.071 -0.810 50 0 in-vitro ABAAML CCc1c(C)[n-]n(-c2nnn[n-]2)c1=O 12413172 1423219017 /nfs/dbraw/zinc/21/90/17/1423219017.db2.gz GESHDMKFTNUBGB-UHFFFAOYSA-N -2 1 194.198 -0.038 50 0 ABAAML O=C([O-])c1ccc(-c2nn[n-]n2)nc1 24602 1423478029 /nfs/dbraw/zinc/47/80/29/1423478029.db2.gz AOENMVXVGUYPCW-UHFFFAOYSA-N -2 1 191.150 -0.040 50 0 ABAAML C[C@H](Sc1nnn[n-]1)C(=O)[O-] 20395899 1423776892 /nfs/dbraw/zinc/77/68/92/1423776892.db2.gz VBWYAKMJWHGBIV-REOHCLBHSA-N -2 1 174.185 -0.235 50 0 ABAAML O=C([O-])CCCc1nnn[n-]1 82522530 1423798410 /nfs/dbraw/zinc/79/84/10/1423798410.db2.gz LALQGOMCBXAJNM-UHFFFAOYSA-N -2 1 156.145 -0.393 50 0 ABAAML O=C([O-])c1ccc(-c2nnn[n-]2)cn1 82563925 1423872881 /nfs/dbraw/zinc/87/28/81/1423872881.db2.gz ROHIIUVBCHQIIV-UHFFFAOYSA-N -2 1 191.150 -0.040 50 0 ABAAML O=C([O-])CSCc1nnn[n-]1 95121953 1423933017 /nfs/dbraw/zinc/93/30/17/1423933017.db2.gz JDPDCPHPEJYPFM-UHFFFAOYSA-N -2 1 174.185 -0.483 50 0 ABAAML CCc1c(C)[n-]n(-c2nnn[n-]2)c1=O 4784270 1424085966 /nfs/dbraw/zinc/08/59/66/1424085966.db2.gz WAVWUEFMWJZZFB-UHFFFAOYSA-N -2 1 194.198 -0.450 50 0 in-vivo ABAAML O=C([O-])CCc1nnn[n-]1 34925418 1424427327 /nfs/dbraw/zinc/42/73/27/1424427327.db2.gz SSTPUPJGNDJBTO-UHFFFAOYSA-N -2 1 142.118 -0.783 50 0 in-vitro ABAAML Cc1cc(=O)n(-c2nnn[n-]2)[n-]1 100165724 1424523141 /nfs/dbraw/zinc/52/31/41/1424523141.db2.gz REAYBSMCILYSSD-UHFFFAOYSA-N -2 1 166.144 -0.601 50 0 ABAAML C[C@@H](Sc1nnn[n-]1)C(=O)[O-] 20395897 1424634099 /nfs/dbraw/zinc/63/40/99/1424634099.db2.gz VBWYAKMJWHGBIV-UWTATZPHSA-N -2 1 174.185 -0.235 50 0 ABAAML C[P@](=O)([O-])CC(=O)[O-] 1229896 572178588 /nfs/dbraw/zinc/17/85/88/572178588.db2.gz OPUAUEHUWLKKIV-UHFFFAOYSA-N -2 1 138.059 -0.029 50 0 ABAAML O=P([O-])([O-])O[P@@](=O)([O-])O 6827695 574412754 /nfs/dbraw/zinc/41/27/54/574412754.db2.gz XPPKVPWEQAFLFU-UHFFFAOYSA-N -3 1 177.973 -0.812 50 0 endogenous,fda ABAAML