smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1NC[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217388562 524639105 /nfs/dbraw/zinc/63/91/05/524639105.db2.gz WNPDCBLIYPCVOV-GVDBMIGSSA-N 1 1 369.465 1.749 40 10 FDCBMO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=[NH+][C@@H]2c1ccc(N(C)C)cc1 ZINC000104279874 209258919 /nfs/dbraw/zinc/25/89/19/209258919.db2.gz WAGPIAWDSUGNKT-KRWDZBQOSA-N 1 1 368.441 1.278 40 10 FDCBMO COc1ccc(N2CCC(O)(C[N@H+]3CCC[C@@](C)(C(N)=O)C3)CC2)cc1 ZINC000585282969 551578678 /nfs/dbraw/zinc/57/86/78/551578678.db2.gz KYEGBIWTQWOWKO-LJQANCHMSA-N 1 1 361.486 1.614 40 10 FDCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@H+]2C[C@@H]1CCO ZINC000019570589 132889222 /nfs/dbraw/zinc/88/92/22/132889222.db2.gz MJQFWTQRSHQQTK-SFTDATJTSA-N 1 1 359.514 1.863 40 10 FDCBMO CC(C)C(=O)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccccc3O)C2)C1 ZINC000604381951 553870770 /nfs/dbraw/zinc/87/07/70/553870770.db2.gz WLZITMFQRKXDMV-QGZVFWFLSA-N 1 1 359.470 1.146 40 10 biogenic,in-vitro FDCBMO CN(C)c1ccc(C[N@@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)cc1 ZINC000019584983 518821481 /nfs/dbraw/zinc/82/14/81/518821481.db2.gz QOCCIBGZNJUPPF-UHFFFAOYSA-N 1 1 369.469 1.643 40 10 FDCBMO CN(C)c1ccc(C[N@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)cc1 ZINC000019584983 518821485 /nfs/dbraw/zinc/82/14/85/518821485.db2.gz QOCCIBGZNJUPPF-UHFFFAOYSA-N 1 1 369.469 1.643 40 10 FDCBMO CC1=C(C(=O)N2CC[NH+](C)CC2)[C@H](c2ccccc2O)n2ncnc2N1 ZINC000054672248 523677718 /nfs/dbraw/zinc/67/77/18/523677718.db2.gz CYMHVLOWJJUERH-INIZCTEOSA-N 1 1 354.414 1.047 40 10 FDCBMO C[NH+]1CCN(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC000020226854 220318272 /nfs/dbraw/zinc/31/82/72/220318272.db2.gz JMUNFLCFAQBUHU-FMIVXFBMSA-N 1 1 367.521 1.723 40 10 FDCBMO CN(C)c1ccc(CN2CCC3(CC2)C(=O)NCC[N@H+]3CC2CC2)cc1 ZINC000096230203 222090916 /nfs/dbraw/zinc/09/09/16/222090916.db2.gz MACCBWNSNUCAHR-UHFFFAOYSA-N 1 1 356.514 1.929 40 10 FDCBMO CN(C)c1ccc(CN2CCC3(CC2)C(=O)NCC[N@@H+]3CC2CC2)cc1 ZINC000096230203 222090918 /nfs/dbraw/zinc/09/09/18/222090918.db2.gz MACCBWNSNUCAHR-UHFFFAOYSA-N 1 1 356.514 1.929 40 10 FDCBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)C[C@H](C)O1 ZINC000012184566 518594127 /nfs/dbraw/zinc/59/41/27/518594127.db2.gz VAFDDAVXLLOQIF-OKILXGFUSA-N 1 1 370.453 1.647 40 10 FDCBMO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=[NH+][C@H]2c1ccc(N(C)C)cc1 ZINC000104279878 222353909 /nfs/dbraw/zinc/35/39/09/222353909.db2.gz WAGPIAWDSUGNKT-QGZVFWFLSA-N 1 1 368.441 1.278 40 10 FDCBMO COc1ccccc1NC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217388493 524639708 /nfs/dbraw/zinc/63/97/08/524639708.db2.gz WNPDCBLIYPCVOV-BBWFWOEESA-N 1 1 369.465 1.749 40 10 FDCBMO Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=[NH+][C@@H]2c1ccc(O)c(O)c1 ZINC000009289403 518501587 /nfs/dbraw/zinc/50/15/87/518501587.db2.gz CBRDNRUCSCEMSH-INIZCTEOSA-N 1 1 355.398 1.777 40 10 FDCBMO CC1=C(C(=O)N2CC[NH+](C)CC2)[C@@H](c2ccccc2O)n2ncnc2N1 ZINC000054672249 221055424 /nfs/dbraw/zinc/05/54/24/221055424.db2.gz CYMHVLOWJJUERH-MRXNPFEDSA-N 1 1 354.414 1.047 40 10 FDCBMO COc1cccc(C[N@@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c1O ZINC000019567223 518818741 /nfs/dbraw/zinc/81/87/41/518818741.db2.gz IEUIUJQQNUPTAD-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO COc1cccc(C[N@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c1O ZINC000019567223 518818752 /nfs/dbraw/zinc/81/87/52/518818752.db2.gz IEUIUJQQNUPTAD-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@H+]2C[C@@H]1CCO ZINC000019570591 518819237 /nfs/dbraw/zinc/81/92/37/518819237.db2.gz MJQFWTQRSHQQTK-RTWAWAEBSA-N 1 1 359.514 1.863 40 10 FDCBMO C[NH+]1CCN(C(=O)CN2C(=O)/C(=C/c3ccco3)SC2=S)CC1 ZINC000054360892 523623222 /nfs/dbraw/zinc/62/32/22/523623222.db2.gz ZRNABCHXHXDXDF-XFXZXTDPSA-N 1 1 351.453 1.255 40 10 FDCBMO COc1ccc(C[N@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c(O)c1 ZINC000012183051 207344621 /nfs/dbraw/zinc/34/46/21/207344621.db2.gz LMVQKUVMZBAOMV-UHFFFAOYSA-N 1 1 356.426 1.643 40 10 FDCBMO COc1ccc(N2CCC(O)(C[N@H+]3CCC[C@](C)(C(N)=O)C3)CC2)cc1 ZINC000585282968 551578779 /nfs/dbraw/zinc/57/87/79/551578779.db2.gz KYEGBIWTQWOWKO-IBGZPJMESA-N 1 1 361.486 1.614 40 10 FDCBMO COc1ccc(O)c(C[N@@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c1 ZINC000019551667 211229800 /nfs/dbraw/zinc/22/98/00/211229800.db2.gz MHGWIQGHKYSDDW-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO COc1ccc(O)c(C[N@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c1 ZINC000019551667 211229801 /nfs/dbraw/zinc/22/98/01/211229801.db2.gz MHGWIQGHKYSDDW-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO C/C(NN1CC[NH+](C)CC1)=C1\C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112116070 263451603 /nfs/dbraw/zinc/45/16/03/263451603.db2.gz KTTIMTGOAPACOZ-VBKFSLOCSA-N 1 1 358.402 1.343 40 10 FDCBMO Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=[NH+][C@H]2c1ccc(O)c(O)c1 ZINC000009289408 518501302 /nfs/dbraw/zinc/50/13/02/518501302.db2.gz CBRDNRUCSCEMSH-MRXNPFEDSA-N 1 1 355.398 1.777 40 10 FDCBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)c(O)c1 ZINC000012182539 518594829 /nfs/dbraw/zinc/59/48/29/518594829.db2.gz PUZSGKYOXSJJCG-UHFFFAOYSA-N 1 1 356.426 1.643 40 10 FDCBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)c(O)c1 ZINC000012182539 518594837 /nfs/dbraw/zinc/59/48/37/518594837.db2.gz PUZSGKYOXSJJCG-UHFFFAOYSA-N 1 1 356.426 1.643 40 10 FDCBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)C[C@H](C)O1 ZINC000072347233 522222283 /nfs/dbraw/zinc/22/22/83/522222283.db2.gz VAFDDAVXLLOQIF-KBPBESRZSA-N 1 1 370.453 1.647 40 10 FDCBMO COC(=O)CCC(=O)N1C[C@@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2C1 ZINC000096245429 222098988 /nfs/dbraw/zinc/09/89/88/222098988.db2.gz AZKJQMDKSBUMAI-CALCHBBNSA-N 1 1 359.470 1.596 40 10 FDCBMO COc1ccc(C[N@@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c(O)c1 ZINC000012222587 518598257 /nfs/dbraw/zinc/59/82/57/518598257.db2.gz ZCGJRZJCXXRNEJ-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO COc1ccc(C[N@H+]2CCc3c(N)nc(N4CCCC4)nc3C2)c(O)c1 ZINC000012222587 518598260 /nfs/dbraw/zinc/59/82/60/518598260.db2.gz ZCGJRZJCXXRNEJ-UHFFFAOYSA-N 1 1 355.442 1.932 40 10 FDCBMO