smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCc1cc(Cl)c(O)c(C[NH+](C)C)c1 ZINC000001592039 567839006 /nfs/dbraw/zinc/83/90/06/567839006.db2.gz KIOFRKLFSYNVHA-UHFFFAOYSA-N 1 1 297.870 5.010 40 30 CKEBMO C=C(C)C[N@@H+](Cc1ccccc1)C1CCCCCCC1 ZINC000001709189 169747111 /nfs/dbraw/zinc/74/71/11/169747111.db2.gz BGLCWYDAOKEUKV-UHFFFAOYSA-N 1 1 271.448 5.178 40 30 CKEBMO Cc1ccccc1NC(=[NH+]c1ccccc1)c1ccccc1 ZINC000005337848 170087438 /nfs/dbraw/zinc/08/74/38/170087438.db2.gz BVOADPAARCZKOI-UHFFFAOYSA-N 1 1 286.378 5.185 40 30 CKEBMO CCCCCCCCCCCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000043065389 567856883 /nfs/dbraw/zinc/85/68/83/567856883.db2.gz SBUKOHLFHYSZNG-HDICACEKSA-N 1 1 283.500 5.017 40 30 in-vitro CKEBMO CCCCCCCCCCCCCCCc1[nH]cc(C)[nH+]1 ZINC000095777098 327203174 /nfs/dbraw/zinc/20/31/74/327203174.db2.gz DSBVJJNBNAAFBD-UHFFFAOYSA-N 1 1 292.511 6.352 40 30 CKEBMO CCCCCCCCCC[N@@H+](C)CCCCCCCC ZINC000100057467 570257937 /nfs/dbraw/zinc/25/79/37/570257937.db2.gz CQFRPHDWUIZNOK-UHFFFAOYSA-N 1 1 283.544 6.419 40 30 CKEBMO CCCCCCCC[C@@H]1C[N@@H+](CCCCCC)CCO1 ZINC000100923431 567914083 /nfs/dbraw/zinc/91/40/83/567914083.db2.gz OGGSQMOBLXGIRQ-GOSISDBHSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCC[C@H]1C[N@@H+](CCCCCC)CCO1 ZINC000100923433 567914053 /nfs/dbraw/zinc/91/40/53/567914053.db2.gz OGGSQMOBLXGIRQ-SFHVURJKSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCC[N@H+]1CCO[C@H](CCCC)C1 ZINC000100923435 567914174 /nfs/dbraw/zinc/91/41/74/567914174.db2.gz YCYNWTKRLWRQRU-GOSISDBHSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCC[N@H+]1CCO[C@@H](CCCC)C1 ZINC000100923437 567914010 /nfs/dbraw/zinc/91/40/10/567914010.db2.gz YCYNWTKRLWRQRU-SFHVURJKSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCCCC[N@H+]1CCO[C@H](CC)C1 ZINC000100923447 567914199 /nfs/dbraw/zinc/91/41/99/567914199.db2.gz XZGVMGAHUKXLJT-GOSISDBHSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCCCC[N@H+]1CCO[C@@H](CC)C1 ZINC000100923450 567914184 /nfs/dbraw/zinc/91/41/84/567914184.db2.gz XZGVMGAHUKXLJT-SFHVURJKSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCC[C@@H]1C[N@@H+](CCCC)CCO1 ZINC000100923454 567914165 /nfs/dbraw/zinc/91/41/65/567914165.db2.gz KTPDUPBFKLHABD-GOSISDBHSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCCCC[C@H]1C[N@@H+](CCCC)CCO1 ZINC000100923455 567914013 /nfs/dbraw/zinc/91/40/13/567914013.db2.gz KTPDUPBFKLHABD-SFHVURJKSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCC[N@H+]1CCO[C@H](CCCCCC)C1 ZINC000100923459 567914103 /nfs/dbraw/zinc/91/41/03/567914103.db2.gz OHGNSZFVIFRNQZ-GOSISDBHSA-N 1 1 283.500 5.018 40 30 CKEBMO CCCCCCCC[N@H+]1CCO[C@@H](CCCCCC)C1 ZINC000100923460 567914018 /nfs/dbraw/zinc/91/40/18/567914018.db2.gz OHGNSZFVIFRNQZ-SFHVURJKSA-N 1 1 283.500 5.018 40 30 CKEBMO Cc1cc(C)c(-n2cccc2/C=[NH+]/C2CCCCC2)c(C)c1 ZINC000103616877 567915613 /nfs/dbraw/zinc/91/56/13/567915613.db2.gz FSKCWUZYDHECLJ-KGENOOAVSA-N 1 1 294.442 5.154 40 30 CKEBMO CCCCCCCCCCCC[N@H+]1CCC[C@H](C)C1 ZINC000104191073 567916372 /nfs/dbraw/zinc/91/63/72/567916372.db2.gz UZWJYXOTRCVFQE-SFHVURJKSA-N 1 1 267.501 5.639 40 30 CKEBMO CCCCCCCCCCCC[N@H+]1CCC[C@@H](C)C1 ZINC000104191075 567916407 /nfs/dbraw/zinc/91/64/07/567916407.db2.gz UZWJYXOTRCVFQE-GOSISDBHSA-N 1 1 267.501 5.639 40 30 CKEBMO CCCCCCCCCC[N@@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000104363878 567916769 /nfs/dbraw/zinc/91/67/69/567916769.db2.gz IUGJCMRSMFVGHE-HDICACEKSA-N 1 1 265.485 5.249 40 30 CKEBMO CCCCCCCCCC[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000104373943 567916844 /nfs/dbraw/zinc/91/68/44/567916844.db2.gz OPIUBYGPOHBWMU-HDICACEKSA-N 1 1 263.469 5.025 40 30 CKEBMO CCCCCCCCCCCC[C@@H](C)C[C@@H](CN)[NH+](C)C ZINC000228970271 570251991 /nfs/dbraw/zinc/25/19/91/570251991.db2.gz OGKFOZYEYIRZNK-MOPGFXCFSA-N 1 1 298.559 5.213 40 30 CKEBMO CCCCCCCCCCCC[C@H](C)C[C@@H](CN)[NH+](C)C ZINC000228970284 567906604 /nfs/dbraw/zinc/90/66/04/567906604.db2.gz OGKFOZYEYIRZNK-OALUTQOASA-N 1 1 298.559 5.213 40 30 CKEBMO CCCCCCCCCCCC[C@@H](C)C[C@H](CN)[NH+](C)C ZINC000228970296 567906523 /nfs/dbraw/zinc/90/65/23/567906523.db2.gz OGKFOZYEYIRZNK-RTBURBONSA-N 1 1 298.559 5.213 40 30 CKEBMO CCCCCCCCCCCC[C@H](C)C[C@H](CN)[NH+](C)C ZINC000228970309 567906678 /nfs/dbraw/zinc/90/66/78/567906678.db2.gz OGKFOZYEYIRZNK-RBUKOAKNSA-N 1 1 298.559 5.213 40 30 CKEBMO Cc1cc(/C=[NH+]\C2CCCCC2)c(C)n1-c1cccc(C)c1 ZINC000408767081 567882779 /nfs/dbraw/zinc/88/27/79/567882779.db2.gz VMRTYQUWCJFELC-STZFKDTASA-N 1 1 294.442 5.154 40 30 CKEBMO