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(Oc1nc2[nH]cnc2c(=S)[nH]1)[C@H](O)COP(=O)([O-])[O-] ZINC001226781522 811884467 /nfs/dbraw/zinc/88/44/67/811884467.db2.gz ICLMKOPZDBKJTA-GSVOUGTGSA-N -2 2 336.222 -0.983 20 0 EBADLL Cn1cc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)cc1C(=O)[O-] ZINC000776428419 583404017 /nfs/dbraw/zinc/40/40/17/583404017.db2.gz YYQOCCFRNRDLNC-UHFFFAOYSA-N -2 2 328.306 -0.044 20 0 EBADLL CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)CCC(=O)[O-] ZINC001591861931 976158277 /nfs/dbraw/zinc/15/82/77/976158277.db2.gz KYEZEZHHJTZHMF-ZETCQYMHSA-N -2 2 348.299 -0.390 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc2[nH]cnc2c(=S)[nH]1)[C@@H](O)C(=O)[O-] ZINC001226785082 811884613 /nfs/dbraw/zinc/88/46/13/811884613.db2.gz JMWVUJKUNTYTLW-AWFVSMACSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc2nc[nH]c2c(=S)[nH]1)[C@@H](O)C(=O)[O-] ZINC001226785082 811884621 /nfs/dbraw/zinc/88/46/21/811884621.db2.gz JMWVUJKUNTYTLW-AWFVSMACSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2ncsc21)[C@H](O)COP(=O)([O-])[O-] ZINC001227612724 811929280 /nfs/dbraw/zinc/92/92/80/811929280.db2.gz ZPBZNCBFUHYUOP-GSVOUGTGSA-N -2 2 337.206 -0.833 20 0 EBADLL Cc1cc(=O)[nH]c(N2CCN(C(=O)CCCc3nn[nH]n3)CC2)n1 ZINC001364866108 1132459530 /nfs/dbraw/zinc/45/95/30/1132459530.db2.gz YMLCHGRASLKWCT-UHFFFAOYSA-N -2 2 332.368 -0.325 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2ncsc21)[C@@H](O)C(=O)[O-] ZINC001227612717 811929353 /nfs/dbraw/zinc/92/93/53/811929353.db2.gz ZPBKYBMEZJOQIZ-NQXXGFSBSA-N -2 2 343.273 -0.766 20 0 EBADLL O=C([O-])c1ncsc1S(=O)(=O)NCC[NH+]1CCC(O)CC1 ZINC000322351744 970875707 /nfs/dbraw/zinc/87/57/07/970875707.db2.gz UOVMGICMMPEGFZ-UHFFFAOYSA-N -2 2 335.407 -0.424 20 0 EBADLL C[NH+](C)CC(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001593692140 954047807 /nfs/dbraw/zinc/04/78/07/954047807.db2.gz QOABTNBHMLKLBW-APPZFPTMSA-N -2 2 325.287 -0.329 20 0 EBADLL O=C(Cc1cccc(-c2nn[nH]n2)c1)NCCCc1n[nH]c(=O)[nH]1 ZINC000823097960 583824069 /nfs/dbraw/zinc/82/40/69/583824069.db2.gz FFBHAHCWKDXGEB-UHFFFAOYSA-N -2 2 328.336 -0.018 20 0 EBADLL CN1CC[N@H+](C)C[C@@H]1CNS(=O)(=O)c1scnc1C(=O)[O-] ZINC000228177107 960000781 /nfs/dbraw/zinc/00/07/81/960000781.db2.gz WLJRRTMYLHJLGF-QMMMGPOBSA-N -2 2 334.423 -0.635 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2[nH]ccc21)[C@@H](O)C(=O)[O-] ZINC001227274941 811914204 /nfs/dbraw/zinc/91/42/04/811914204.db2.gz QUFZMQKCHAMGFY-CAHLUQPWSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2ncsc21)[C@H](O)C(=O)[O-] ZINC001227612719 811929819 /nfs/dbraw/zinc/92/98/19/811929819.db2.gz ZPBKYBMEZJOQIZ-WUJLRWPWSA-N -2 2 343.273 -0.766 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2ncsc21)[C@@H](O)C(=O)[O-] ZINC001227612722 811929885 /nfs/dbraw/zinc/92/98/85/811929885.db2.gz ZPBKYBMEZJOQIZ-WVZVXSGGSA-N -2 2 343.273 -0.766 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccnc21)[C@@H](O)C(=O)[O-] ZINC001228005486 811956344 /nfs/dbraw/zinc/95/63/44/811956344.db2.gz SKCUCFXPFFUKEI-MLUIRONXSA-N -2 2 337.244 -0.828 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2cc(F)ccc21)[C@H](O)COP(=O)([O-])[O-] ZINC001230882023 812253788 /nfs/dbraw/zinc/25/37/88/812253788.db2.gz CTCQFXHSIAKRRX-MRVPVSSYSA-N -2 2 348.179 -0.150 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cc[nH]c21)[C@H](O)C(=O)[O-] ZINC001227808137 811942913 /nfs/dbraw/zinc/94/29/13/811942913.db2.gz FBOSSTMJQUCGGC-VHWMUFPASA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2sccc21)[C@@H](O)C(=O)[O-] ZINC001227844760 811945472 /nfs/dbraw/zinc/94/54/72/811945472.db2.gz CMYBTVNOOCFZSA-CAHLUQPWSA-N -2 2 342.285 -0.161 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2sccc21)[C@H](O)C(=O)[O-] ZINC001227844785 811945637 /nfs/dbraw/zinc/94/56/37/811945637.db2.gz CMYBTVNOOCFZSA-VDTYLAMSSA-N -2 2 342.285 -0.161 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc2[nH]cnc2c(=S)[nH]1)[C@H](O)C(=O)[O-] ZINC001226785088 811884718 /nfs/dbraw/zinc/88/47/18/811884718.db2.gz JMWVUJKUNTYTLW-DZSWIPIPSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc2nc[nH]c2c(=S)[nH]1)[C@H](O)C(=O)[O-] ZINC001226785088 811884727 /nfs/dbraw/zinc/88/47/27/811884727.db2.gz JMWVUJKUNTYTLW-DZSWIPIPSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2[nH]ccc21)[C@@H](O)C(=O)[O-] ZINC001227274943 811914162 /nfs/dbraw/zinc/91/41/62/811914162.db2.gz QUFZMQKCHAMGFY-IYSWYEEDSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cc[nH]c21)[C@@H](O)C(=O)[O-] ZINC001227808135 811942483 /nfs/dbraw/zinc/94/24/83/811942483.db2.gz FBOSSTMJQUCGGC-RNHFCUEFSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2sccc21)[C@@H](O)C(=O)[O-] ZINC001227844783 811945834 /nfs/dbraw/zinc/94/58/34/811945834.db2.gz CMYBTVNOOCFZSA-IYSWYEEDSA-N -2 2 342.285 -0.161 20 0 EBADLL CN(C(=O)CNS(=O)(=O)c1c(F)cccc1F)c1nn[nH]n1 ZINC001363488152 1131969839 /nfs/dbraw/zinc/96/98/39/1131969839.db2.gz GWOVSMSNLIESBN-UHFFFAOYSA-N -2 2 332.292 -0.581 20 0 EBADLL CN(C(=O)C[N-]S(=O)(=O)c1c(F)cccc1F)c1nn[nH]n1 ZINC001363488152 1131969845 /nfs/dbraw/zinc/96/98/45/1131969845.db2.gz GWOVSMSNLIESBN-UHFFFAOYSA-N -2 2 332.292 -0.581 20 0 EBADLL O=C1NC(=O)[C@H](NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)S1 ZINC001185613005 833363175 /nfs/dbraw/zinc/36/31/75/833363175.db2.gz FHHXZGPXDRELAQ-SECBINFHSA-N -2 2 340.346 -0.546 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2ccc(F)cc21)[C@H](O)COP(=O)([O-])[O-] ZINC001226407121 811864373 /nfs/dbraw/zinc/86/43/73/811864373.db2.gz KIIPMCNIBPWRDL-MRVPVSSYSA-N -2 2 348.179 -0.150 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2ncsc21)[C@H](O)C(=O)[O-] ZINC001227612718 811930017 /nfs/dbraw/zinc/93/00/17/811930017.db2.gz ZPBKYBMEZJOQIZ-UCORVYFPSA-N -2 2 343.273 -0.766 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc(Cl)nc2nc[nH]c21)[C@@H](O)C(=O)[O-] ZINC001228506899 811984368 /nfs/dbraw/zinc/98/43/68/811984368.db2.gz ACQFAULBBQZORD-AWFVSMACSA-N -2 2 344.667 -0.552 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc(Cl)nc2nc[nH]c21)[C@@H](O)C(=O)[O-] ZINC001228506900 811984666 /nfs/dbraw/zinc/98/46/66/811984666.db2.gz ACQFAULBBQZORD-BBIVZNJYSA-N -2 2 344.667 -0.552 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cc[nH]c21)[C@H](O)C(=O)[O-] ZINC001227808134 811942750 /nfs/dbraw/zinc/94/27/50/811942750.db2.gz FBOSSTMJQUCGGC-NVNXEXLPSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])c1cc(C(=O)NCc2n[nH]c(=O)[nH]2)cc(S(=O)(=O)[O-])c1 ZINC001189933796 834210242 /nfs/dbraw/zinc/21/02/42/834210242.db2.gz MRZVOHDVEBMRKM-UHFFFAOYSA-N -2 2 342.289 -0.615 20 0 EBADLL O=C(NCCNS(=O)(=O)c1ncc[nH]1)C(F)(F)Br ZINC001190762900 834337220 /nfs/dbraw/zinc/33/72/20/834337220.db2.gz YUUGZBDFUDPJLQ-UHFFFAOYSA-N -2 2 347.141 -0.208 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccnc21)[C@@H](O)C(=O)[O-] ZINC001228005487 811955939 /nfs/dbraw/zinc/95/59/39/811955939.db2.gz SKCUCFXPFFUKEI-SSDLBLMSSA-N -2 2 337.244 -0.828 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc(Cl)nc2nc[nH]c21)[C@H](O)C(=O)[O-] ZINC001228506903 811984318 /nfs/dbraw/zinc/98/43/18/811984318.db2.gz ACQFAULBBQZORD-DZSWIPIPSA-N -2 2 344.667 -0.552 20 0 EBADLL C[NH+](C)CC(=O)N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001593692141 954048633 /nfs/dbraw/zinc/04/86/33/954048633.db2.gz QOABTNBHMLKLBW-CBAPKCEASA-N -2 2 325.287 -0.329 20 0 EBADLL CN1CC[N@@H+](C)C[C@H]1CNS(=O)(=O)c1scnc1C(=O)[O-] ZINC000134711948 958858002 /nfs/dbraw/zinc/85/80/02/958858002.db2.gz WLJRRTMYLHJLGF-MRVPVSSYSA-N -2 2 334.423 -0.635 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc2[nH]cnc2c(=S)[nH]1)[C@@H](O)C(=O)[O-] ZINC001226785085 811885253 /nfs/dbraw/zinc/88/52/53/811885253.db2.gz JMWVUJKUNTYTLW-BBIVZNJYSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1nc2nc[nH]c2c(=S)[nH]1)[C@@H](O)C(=O)[O-] ZINC001226785085 811885257 /nfs/dbraw/zinc/88/52/57/811885257.db2.gz JMWVUJKUNTYTLW-BBIVZNJYSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2sccc21)[C@H](O)C(=O)[O-] ZINC001227844781 811945614 /nfs/dbraw/zinc/94/56/14/811945614.db2.gz CMYBTVNOOCFZSA-FSPLSTOPSA-N -2 2 342.285 -0.161 20 0 EBADLL C[NH+](C)CC(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001593692145 954048478 /nfs/dbraw/zinc/04/84/78/954048478.db2.gz QOABTNBHMLKLBW-VXNVDRBHSA-N -2 2 325.287 -0.329 20 0 EBADLL Cn1cc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cc1C(=O)[O-] ZINC000538089935 379965538 /nfs/dbraw/zinc/96/55/38/379965538.db2.gz AFDWKWUDCOIOMQ-UHFFFAOYSA-N -2 2 328.306 -0.044 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc(Cl)nc2nc[nH]c21)[C@H](O)C(=O)[O-] ZINC001228506901 811984633 /nfs/dbraw/zinc/98/46/33/811984633.db2.gz ACQFAULBBQZORD-CVYQJGLWSA-N -2 2 344.667 -0.552 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2cccc(F)c21)[C@H](O)COP(=O)([O-])[O-] ZINC001231074730 812271453 /nfs/dbraw/zinc/27/14/53/812271453.db2.gz RWZNEFRZEVHIOT-SSDOTTSWSA-N -2 2 348.179 -0.150 20 0 EBADLL Cc1nc[nH]c(=O)c1C(=O)NC1CC[NH+](Cc2n[nH]c(=O)[n-]2)CC1 ZINC001003475585 726676089 /nfs/dbraw/zinc/67/60/89/726676089.db2.gz PAYCVBPCPBBWNO-UHFFFAOYSA-N -2 2 333.352 -0.291 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2ccccc21)[C@H](O)COP(=O)([O-])[O-] ZINC001226979882 811894537 /nfs/dbraw/zinc/89/45/37/811894537.db2.gz BKSDPAHZSXMTDJ-MRVPVSSYSA-N -2 2 330.189 -0.289 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cc[nH]c21)[C@@H](O)C(=O)[O-] ZINC001227808136 811942780 /nfs/dbraw/zinc/94/27/80/811942780.db2.gz FBOSSTMJQUCGGC-SPGJFGJESA-N -2 2 325.233 -0.895 20 0 EBADLL C[C@H]1[C@H](Nc2ccc([P@@](=O)([O-])O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001167862510 832379948 /nfs/dbraw/zinc/37/99/48/832379948.db2.gz XAABNBXEBOLOJM-RCOVLWMOSA-N -2 2 336.262 -0.696 20 0 EBADLL C[C@H]1[C@H](Nc2ccc([P@](=O)([O-])O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001167862510 832379956 /nfs/dbraw/zinc/37/99/56/832379956.db2.gz XAABNBXEBOLOJM-RCOVLWMOSA-N -2 2 336.262 -0.696 20 0 EBADLL Cn1cc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1C(=O)[O-] ZINC000739038046 600529737 /nfs/dbraw/zinc/52/97/37/600529737.db2.gz ZUJVSLSIQWAXOK-UHFFFAOYSA-N -2 2 328.306 -0.195 20 0 EBADLL C[C@H](C(=O)[O-])S(=O)(=O)[N-]C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC001589496528 987079192 /nfs/dbraw/zinc/07/91/92/987079192.db2.gz XXLNYBSAISQMBH-SCSAIBSYSA-N -2 2 334.272 -0.637 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccnc21)[C@H](O)C(=O)[O-] ZINC001228005484 811956436 /nfs/dbraw/zinc/95/64/36/811956436.db2.gz SKCUCFXPFFUKEI-ANLVUFKYSA-N -2 2 337.244 -0.828 20 0 EBADLL C[C@@H](C(=O)[O-])S(=O)(=O)[N-]C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC001589496526 987079123 /nfs/dbraw/zinc/07/91/23/987079123.db2.gz XXLNYBSAISQMBH-BYPYZUCNSA-N -2 2 334.272 -0.637 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccnc21)[C@H](O)C(=O)[O-] ZINC001228005485 811956406 /nfs/dbraw/zinc/95/64/06/811956406.db2.gz SKCUCFXPFFUKEI-CDUCUWFYSA-N -2 2 337.244 -0.828 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2sccc21)[C@H](O)COP(=O)([O-])[O-] ZINC001227845505 811945495 /nfs/dbraw/zinc/94/54/95/811945495.db2.gz KFASVZNYMCTCCK-RXMQYKEDSA-N -2 2 336.218 -0.228 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2[nH]ccc21)[C@H](O)C(=O)[O-] ZINC001227274944 811914261 /nfs/dbraw/zinc/91/42/61/811914261.db2.gz QUFZMQKCHAMGFY-VDTYLAMSSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2[nH]ccc21)[C@H](O)C(=O)[O-] ZINC001227274942 811914530 /nfs/dbraw/zinc/91/45/30/811914530.db2.gz QUFZMQKCHAMGFY-FSPLSTOPSA-N -2 2 325.233 -0.895 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc2[nH]cnc2c(=S)[nH]1)[C@H](O)C(=O)[O-] ZINC001226785087 811884140 /nfs/dbraw/zinc/88/41/40/811884140.db2.gz JMWVUJKUNTYTLW-CVYQJGLWSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C([O-])C[C@@H](C(=O)Oc1nc2nc[nH]c2c(=S)[nH]1)[C@H](O)C(=O)[O-] ZINC001226785087 811884147 /nfs/dbraw/zinc/88/41/47/811884147.db2.gz JMWVUJKUNTYTLW-CVYQJGLWSA-N -2 2 342.289 -0.917 20 0 EBADLL O=C1NC(=O)[C@@H](NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)S1 ZINC001185613006 833363024 /nfs/dbraw/zinc/36/30/24/833363024.db2.gz FHHXZGPXDRELAQ-VIFPVBQESA-N -2 2 340.346 -0.546 20 0 EBADLL O=C(Oc1[nH]c(=O)nc2cccnc21)[C@H](O)COP(=O)([O-])[O-] ZINC001228005445 811956243 /nfs/dbraw/zinc/95/62/43/811956243.db2.gz QXBVCRCQIRJJFJ-ZCFIWIBFSA-N -2 2 331.177 -0.894 20 0 EBADLL C[NH+](C)CC(=O)N1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001593692143 954048252 /nfs/dbraw/zinc/04/82/52/954048252.db2.gz QOABTNBHMLKLBW-IONNQARKSA-N -2 2 325.287 -0.329 20 0 EBADLL