smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN([C@H]2CCN(Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132929 524958192 /nfs/dbraw/zinc/95/81/92/524958192.db2.gz QIADKVSWTFSYDF-NRFANRHFSA-N 0 3 358.530 1.735 10 10 FDCEHN Cc1ccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c(O)c1O ZINC000182619316 535834845 /nfs/dbraw/zinc/83/48/45/535834845.db2.gz SJPOZTSNSFYHEI-INIZCTEOSA-N 0 3 356.422 1.555 10 10 FDCEHN C[C@H](NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1CCCO1 ZINC000183174385 535935006 /nfs/dbraw/zinc/93/50/06/535935006.db2.gz XZKORKUBMNKIIJ-KSSFIOAISA-N 0 3 365.449 1.436 10 10 FDCEHN COc1ccc(N2CCN(C(=O)CN3CCCN(C4CC4)CC3)CC2)cc1 ZINC000061040977 522436564 /nfs/dbraw/zinc/43/65/64/522436564.db2.gz TUMFZZSZJFAOFE-UHFFFAOYSA-N 0 3 372.513 1.514 10 10 FDCEHN COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)C=[N+]=[N-])cc1OC ZINC000096295107 525156075 /nfs/dbraw/zinc/15/60/75/525156075.db2.gz VFSAFMHKSCDKRW-OAHLLOKOSA-O 0 3 354.386 1.924 10 10 FDCEHN COc1ccc(O)c(CN2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)c1 ZINC000180089813 525663679 /nfs/dbraw/zinc/66/36/79/525663679.db2.gz UKKYHSAJGWZUFS-LJQANCHMSA-N 0 3 363.502 1.628 10 10 FDCEHN COc1ccc(N2CCN(C(=O)CN3CCN4CCC[C@@H]4C3)CC2)cc1 ZINC000178631165 525454722 /nfs/dbraw/zinc/45/47/22/525454722.db2.gz KHOTZWHXNJECIL-GOSISDBHSA-N 0 3 358.486 1.124 10 10 FDCEHN CN1CCc2cc(CN[C@@H]3CCCN(c4nccn(C)c4=O)C3)ccc21 ZINC000583616834 551377016 /nfs/dbraw/zinc/37/70/16/551377016.db2.gz WHSIBYZZVFCHOC-QGZVFWFLSA-N 0 3 353.470 1.531 10 10 FDCEHN CN1CCc2cc(CN[C@H]3CCCN(c4nccn(C)c4=O)C3)ccc21 ZINC000583616833 551377263 /nfs/dbraw/zinc/37/72/63/551377263.db2.gz WHSIBYZZVFCHOC-KRWDZBQOSA-N 0 3 353.470 1.531 10 10 FDCEHN Cn1nccc1[C@H]1[C@H](NCc2ccc3c(c2)CCO3)CC(=O)N1C1CC1 ZINC000284706786 571336645 /nfs/dbraw/zinc/33/66/45/571336645.db2.gz ZDHFDJGBNONVKF-OXQOHEQNSA-N 0 3 352.438 1.949 10 10 FDCEHN COc1cc(Br)cc(CN2CCO[C@H](CN(C)C)C2)c1O ZINC000128114054 525505420 /nfs/dbraw/zinc/50/54/20/525505420.db2.gz OAABSDONSTUDCB-CYBMUJFWSA-N 0 3 359.264 1.926 10 10 FDCEHN COc1cc(O)c(CN2CCCN(Cc3noc(C)n3)CC2)cc1OC ZINC000183395045 535971554 /nfs/dbraw/zinc/97/15/54/535971554.db2.gz ITQYDCMYVNAZJH-UHFFFAOYSA-N 0 3 362.430 1.809 10 10 FDCEHN C[N@H+](Cc1cc2c(cc1[O-])OCO2)C1CCN(CCn2cccn2)CC1 ZINC000121232849 524195948 /nfs/dbraw/zinc/19/59/48/524195948.db2.gz ZOKCWOMRDAHWAP-UHFFFAOYSA-N 0 3 358.442 1.914 10 10 FDCEHN C[N@@H+](Cc1cc2c(cc1[O-])OCO2)C1CCN(CCn2cccn2)CC1 ZINC000121232849 524195957 /nfs/dbraw/zinc/19/59/57/524195957.db2.gz ZOKCWOMRDAHWAP-UHFFFAOYSA-N 0 3 358.442 1.914 10 10 FDCEHN CCOC(=O)c1cnn2c1[nH]c(CN1CCN3CCCC[C@@H]3C1)cc2=O ZINC000172800821 524275486 /nfs/dbraw/zinc/27/54/86/524275486.db2.gz PRPURZNGLOWWIV-CQSZACIVSA-N 0 3 359.430 1.282 10 10 FDCEHN C[C@@H](NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1CCCO1 ZINC000183174395 535934557 /nfs/dbraw/zinc/93/45/57/535934557.db2.gz XZKORKUBMNKIIJ-KDOFPFPSSA-N 0 3 365.449 1.436 10 10 FDCEHN COc1cccc(CN2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)c1O ZINC000121058177 524139809 /nfs/dbraw/zinc/13/98/09/524139809.db2.gz PNQHCYTUYXCEIU-GOSISDBHSA-N 0 3 363.502 1.628 10 10 FDCEHN CCN1CCN([C@@H]2CCN(Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132928 524956265 /nfs/dbraw/zinc/95/62/65/524956265.db2.gz QIADKVSWTFSYDF-OAQYLSRUSA-N 0 3 358.530 1.735 10 10 FDCEHN CN(C)[C@@H]1CCN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC000170831905 525728830 /nfs/dbraw/zinc/72/88/30/525728830.db2.gz XMNUXWKFRBCACM-OAHLLOKOSA-N 0 3 364.465 1.632 10 10 FDCEHN CCC[C@@H](C(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1)N(C)C ZINC000190236863 537155777 /nfs/dbraw/zinc/15/57/77/537155777.db2.gz KXVVUAIRILJUFB-IBGZPJMESA-N 0 3 360.502 1.702 10 10 FDCEHN C[C@@H](NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1CCCO1 ZINC000183174428 535934667 /nfs/dbraw/zinc/93/46/67/535934667.db2.gz XZKORKUBMNKIIJ-RDTXWAMCSA-N 0 3 365.449 1.436 10 10 FDCEHN O=c1[nH]ccnc1N1CCC[C@H](NCc2ccc(N3CCOCC3)cc2)C1 ZINC000328628025 571208609 /nfs/dbraw/zinc/20/86/09/571208609.db2.gz GUMIMTYJSAXDQA-KRWDZBQOSA-N 0 3 369.469 1.777 10 10 FDCEHN CC(C)N1CCO[C@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101625 672169649 /nfs/dbraw/zinc/16/96/49/672169649.db2.gz WBRUDNURRYFYQA-GOSISDBHSA-N 0 3 351.466 1.758 10 10 FDCEHN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCN2CCC[C@H]2C1 ZINC000171902820 526173728 /nfs/dbraw/zinc/17/37/28/526173728.db2.gz MTFFVLTWNNRLSX-INIZCTEOSA-N 0 3 362.449 1.652 10 10 FDCEHN COc1cc(Br)cc(CN2CCO[C@@H](CN(C)C)C2)c1O ZINC000128114251 525506070 /nfs/dbraw/zinc/50/60/70/525506070.db2.gz OAABSDONSTUDCB-ZDUSSCGKSA-N 0 3 359.264 1.926 10 10 FDCEHN CCC[C@H](C(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1)N(C)C ZINC000190236883 537155958 /nfs/dbraw/zinc/15/59/58/537155958.db2.gz KXVVUAIRILJUFB-LJQANCHMSA-N 0 3 360.502 1.702 10 10 FDCEHN O=C(/C=C/c1ccc(O)c(O)c1)NC[C@H](O)CN1CCc2ccccc2C1 ZINC000181202993 525819817 /nfs/dbraw/zinc/81/98/17/525819817.db2.gz VPBYQFWRKFAYMM-IWHGQQBYSA-N 0 3 368.433 1.646 10 10 FDCEHN Cc1nc(CN2CCCN(Cc3ccc(N4CCOCC4)cc3)CC2)no1 ZINC000179212387 525545541 /nfs/dbraw/zinc/54/55/41/525545541.db2.gz QXJOZVBYGJSFHL-UHFFFAOYSA-N 0 3 371.485 1.923 10 10 FDCEHN CCOC(=O)c1cnn2c1[nH]c(CN1CC[C@@H](c3cnn(C)c3)C1)cc2=O ZINC000116320989 525135011 /nfs/dbraw/zinc/13/50/11/525135011.db2.gz IGSKUVRADKPBGI-GFCCVEGCSA-N 0 3 370.413 1.335 10 10 FDCEHN CCOC(=O)c1cnn2c1[nH]c(CN1CC[C@H](c3cnn(C)c3)C1)cc2=O ZINC000116320984 525134797 /nfs/dbraw/zinc/13/47/97/525134797.db2.gz IGSKUVRADKPBGI-LBPRGKRZSA-N 0 3 370.413 1.335 10 10 FDCEHN COc1ccc(N2CCN(C(=O)CN3CCN4CCC[C@H]4C3)CC2)cc1 ZINC000246318961 536926387 /nfs/dbraw/zinc/92/63/87/536926387.db2.gz KHOTZWHXNJECIL-SFHVURJKSA-N 0 3 358.486 1.124 10 10 FDCEHN COc1cccc(CN2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)c1O ZINC000121058339 524140118 /nfs/dbraw/zinc/14/01/18/524140118.db2.gz PNQHCYTUYXCEIU-SFHVURJKSA-N 0 3 363.502 1.628 10 10 FDCEHN CC(C)N1CCO[C@@H](CN2CCN(Cc3cc(F)ccc3O)CC2)C1 ZINC000180101648 672169746 /nfs/dbraw/zinc/16/97/46/672169746.db2.gz WBRUDNURRYFYQA-SFHVURJKSA-N 0 3 351.466 1.758 10 10 FDCEHN O=C(NCc1ccc(N2CC=CC2)cc1)NC[C@H](O)CN1CCCCC1 ZINC000155667404 525939629 /nfs/dbraw/zinc/93/96/29/525939629.db2.gz IICAPCPZHMGGOU-IBGZPJMESA-N 0 3 358.486 1.709 10 10 FDCEHN O=C(NCc1ccc(N2CC=CC2)cc1)NC[C@@H](O)CN1CCCCC1 ZINC000155667515 525940242 /nfs/dbraw/zinc/94/02/42/525940242.db2.gz IICAPCPZHMGGOU-LJQANCHMSA-N 0 3 358.486 1.709 10 10 FDCEHN C/C=C/C[C@@H](C)[C@@H](O)[C@H](C(=O)C(=O)[C@@H](NCCCC)[C@@H](C)O)N(C)C ZINC000077286302 523285399 /nfs/dbraw/zinc/28/53/99/523285399.db2.gz ARAWUIIVYIOWII-XHANDISLSA-N 0 3 356.507 1.157 10 10 in-vitro FDCEHN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C=[N+]=[N-])cc1OC ZINC000096295106 222112396 /nfs/dbraw/zinc/11/23/96/222112396.db2.gz VFSAFMHKSCDKRW-HNNXBMFYSA-O 0 3 354.386 1.924 10 10 FDCEHN C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H](NCCCC)[C@@H](C)O)N(C)C ZINC000077286303 523284242 /nfs/dbraw/zinc/28/42/42/523284242.db2.gz ARAWUIIVYIOWII-YPZJCNLSSA-N 0 3 356.507 1.157 10 10 in-vitro FDCEHN CCOC(=O)c1cnn2c1[nH]c(CN1CCN3CCCC[C@H]3C1)cc2=O ZINC000246215929 536902511 /nfs/dbraw/zinc/90/25/11/536902511.db2.gz PRPURZNGLOWWIV-AWEZNQCLSA-N 0 3 359.430 1.282 10 10 FDCEHN CN(C)[C@H]1CCN(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC000170831907 525728478 /nfs/dbraw/zinc/72/84/78/525728478.db2.gz XMNUXWKFRBCACM-HNNXBMFYSA-N 0 3 364.465 1.632 10 10 FDCEHN COc1cc(O)c(CN2CCCN(Cc3cnn(C)c3)CC2)cc1OC ZINC000180111399 525663638 /nfs/dbraw/zinc/66/36/38/525663638.db2.gz IOKNSOOVQDGNFL-UHFFFAOYSA-N 0 3 360.458 1.851 10 10 FDCEHN O=c1[nH]ccnc1N1CCC[C@@H](NCc2ccc(N3CCOCC3)cc2)C1 ZINC000328628026 571324997 /nfs/dbraw/zinc/32/49/97/571324997.db2.gz GUMIMTYJSAXDQA-QGZVFWFLSA-N 0 3 369.469 1.777 10 10 FDCEHN COC(=O)[C@]12CN(c3ncccn3)C[C@H]1C[N@H+](Cc1ccccc1[O-])C2 ZINC000063883574 221145394 /nfs/dbraw/zinc/14/53/94/221145394.db2.gz WIXLKBHCUJZETE-DNVCBOLYSA-N 0 3 354.410 1.294 10 10 FDCEHN COC(=O)[C@]12CN(c3ncccn3)C[C@H]1C[N@@H+](Cc1ccccc1[O-])C2 ZINC000063883574 221145396 /nfs/dbraw/zinc/14/53/96/221145396.db2.gz WIXLKBHCUJZETE-DNVCBOLYSA-N 0 3 354.410 1.294 10 10 FDCEHN Cc1ccc(C(=O)N2CCN(c3ccc(CN(C)C)cn3)CC2)c(O)c1O ZINC000182447901 526177734 /nfs/dbraw/zinc/17/77/34/526177734.db2.gz ZHYRKKDTUWQXIF-UHFFFAOYSA-N 0 3 370.453 1.825 10 10 FDCEHN Cn1cc(CN2CCCN(Cc3ccc(N4CCOCC4)cc3)CC2)cn1 ZINC000121563678 524294314 /nfs/dbraw/zinc/29/43/14/524294314.db2.gz RKOFFVVQEFXFJL-UHFFFAOYSA-N 0 3 369.513 1.965 10 10 FDCEHN O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CCN2CCC[C@@H]2C1 ZINC000171902819 526175001 /nfs/dbraw/zinc/17/50/01/526175001.db2.gz MTFFVLTWNNRLSX-MRXNPFEDSA-N 0 3 362.449 1.652 10 10 FDCEHN COc1ccc(O)c(CN2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)c1 ZINC000180089831 525663787 /nfs/dbraw/zinc/66/37/87/525663787.db2.gz UKKYHSAJGWZUFS-IBGZPJMESA-N 0 3 363.502 1.628 10 10 FDCEHN C[C@H](NCC(=O)NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1CCCO1 ZINC000183174411 535934931 /nfs/dbraw/zinc/93/49/31/535934931.db2.gz XZKORKUBMNKIIJ-KBXCAEBGSA-N 0 3 365.449 1.436 10 10 FDCEHN