smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)c1ccc2nc(N)nc(N)c2c1C ZINC000045187484 168305914 /nfs/dbraw/zinc/30/59/14/168305914.db2.gz RDWLWJCQLPKJGH-UHFFFAOYSA-N 0 1 244.342 2.790 1 0 BFAFMN CCNc1nc2c3ccccc3nc-2c(O)s1 ZINC000101257487 170177219 /nfs/dbraw/zinc/17/72/19/170177219.db2.gz VCXCKWRKTQHKNR-UHFFFAOYSA-N 0 1 245.307 2.934 1 0 BFAFMN S=c1cc(-c2ccccc2)[nH]c2ccnn21 ZINC000027705178 187255876 /nfs/dbraw/zinc/25/58/76/187255876.db2.gz WJTYQVRKUUBLGD-UHFFFAOYSA-N 0 1 227.292 2.685 1 0 BFAFMN S=c1cc(-c2ccccc2)nc2cc[nH]n21 ZINC000027705178 187255877 /nfs/dbraw/zinc/25/58/77/187255877.db2.gz WJTYQVRKUUBLGD-UHFFFAOYSA-N 0 1 227.292 2.685 1 0 BFAFMN COc1cc(O)c(C)c2cc(C)ncc12 ZINC000096927966 188321985 /nfs/dbraw/zinc/32/19/85/188321985.db2.gz UBELMBVSZFQTKZ-UHFFFAOYSA-N 0 1 203.241 2.566 1 0 BFAFMN CCC[C@@H](C(=O)c1ccc([O-])cc1)[NH+]1CCCC1 ZINC000013682078 169347589 /nfs/dbraw/zinc/34/75/89/169347589.db2.gz XCHIECWEKDGHNL-AWEZNQCLSA-N 0 1 247.338 2.839 1 0 BFAFMN CN1CCCC[C@H]1CC(=O)c1cccs1 ZINC000013554217 173007930 /nfs/dbraw/zinc/00/79/30/173007930.db2.gz KNONMNIXSVWCFB-JTQLQIEISA-N 0 1 223.341 2.805 1 0 BFAFMN CN1CCN(c2csc3ccccc23)CC1 ZINC000045391871 173095556 /nfs/dbraw/zinc/09/55/56/173095556.db2.gz SGLAESRRTXGXDR-UHFFFAOYSA-N 0 1 232.352 2.653 1 0 BFAFMN Cc1ccccc1-c1nnc(NNC(C)C)s1 ZINC000026379898 179239160 /nfs/dbraw/zinc/23/91/60/179239160.db2.gz QJKFAPKMSVVTGX-UHFFFAOYSA-N 0 1 248.355 2.838 1 0 BFAFMN O=c1cc(O)c2cc(-c3ccncc3)c[nH]c-2c1 ZINC000013738183 183261362 /nfs/dbraw/zinc/26/13/62/183261362.db2.gz QYWQBBCHWNMFSG-UHFFFAOYSA-N 0 1 238.246 2.708 1 0 in-vivo BFAFMN Oc1cccc2c1CC[C@]21NCc2ccccc21 ZINC000027657080 183296878 /nfs/dbraw/zinc/29/68/78/183296878.db2.gz BKLZCDDYMWJJMH-MRXNPFEDSA-N 0 1 237.302 2.685 1 0 BFAFMN Clc1cccc(N2CCN(C3CC3)CC2)c1 ZINC000028763053 132334355 /nfs/dbraw/zinc/33/43/55/132334355.db2.gz TVIIMFPRIPBSLZ-UHFFFAOYSA-N 0 1 236.746 2.624 1 0 BFAFMN CCN1c2ccccc2[C@@]2(CC)CCN(C)[C@@H]12 ZINC000058520108 170041426 /nfs/dbraw/zinc/04/14/26/170041426.db2.gz OSITUDRHKICEAS-LSDHHAIUSA-N 0 1 230.355 2.836 1 0 BFAFMN CCN1c2ccccc2[C@]2(CC)CCN(C)[C@H]12 ZINC000040846319 170041906 /nfs/dbraw/zinc/04/19/06/170041906.db2.gz OSITUDRHKICEAS-CABCVRRESA-N 0 1 230.355 2.836 1 0 BFAFMN COc1ccc([C@@H]2CCc3[nH]cnc3C2)cc1 ZINC000040877055 175183371 /nfs/dbraw/zinc/18/33/71/175183371.db2.gz XHDKEXKFBSPYHK-LLVKDONJSA-N 0 1 228.295 2.691 1 0 BFAFMN COc1cccc([C@@H]2CCc3[nH]cnc3C2)c1 ZINC000040875209 175290477 /nfs/dbraw/zinc/29/04/77/175290477.db2.gz PKWGMVNCXHYOBP-LLVKDONJSA-N 0 1 228.295 2.691 1 0 BFAFMN COc1ccccc1[C@H]1CCc2[nH]cnc2C1 ZINC000040395558 175355365 /nfs/dbraw/zinc/35/53/65/175355365.db2.gz QQOAUSLLNSKQPA-JTQLQIEISA-N 0 1 228.295 2.691 1 0 BFAFMN COc1c(O)c(C)c(Cl)c(O)c1Cl ZINC000034482597 188284541 /nfs/dbraw/zinc/28/45/41/188284541.db2.gz RMPNTWNXWLLVAD-UHFFFAOYSA-N 0 1 223.055 2.722 1 0 BFAFMN O=c1ccc2c(-c3ccc(O)cc3)[nH][nH]c-2c1 ZINC000084722807 183264866 /nfs/dbraw/zinc/26/48/66/183264866.db2.gz MUAYFXCYAHFDBS-UHFFFAOYSA-N 0 1 226.235 2.641 1 0 in-vitro BFAFMN COc1ccc(CCc2cc(C)n[nH]2)cc1OC ZINC000041297330 175093354 /nfs/dbraw/zinc/09/33/54/175093354.db2.gz MWWPGIBZVIFJFE-UHFFFAOYSA-N 0 1 246.310 2.521 1 0 BFAFMN Oc1ccc2cccc(NCc3cnc[nH]3)c2c1 ZINC000013860607 183284895 /nfs/dbraw/zinc/28/48/95/183284895.db2.gz CPPOCROKOZZUJM-UHFFFAOYSA-N 0 1 239.278 2.881 1 0 BFAFMN CCN1c2ccccc2[C@]2(CC)CCN(C)[C@@H]12 ZINC000169368820 170041505 /nfs/dbraw/zinc/04/15/05/170041505.db2.gz OSITUDRHKICEAS-GJZGRUSLSA-N 0 1 230.355 2.836 1 0 BFAFMN COc1ccc([C@H]2CCc3[nH]cnc3C2)cc1 ZINC000040877058 175195528 /nfs/dbraw/zinc/19/55/28/175195528.db2.gz XHDKEXKFBSPYHK-NSHDSACASA-N 0 1 228.295 2.691 1 0 BFAFMN Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2 ZINC000000096044 178943395 /nfs/dbraw/zinc/94/33/95/178943395.db2.gz KWNZYAUOWBBMJN-UHFFFAOYSA-N 0 1 245.303 2.776 3 0 BFAFMN CCC[C@@H](C(=O)c1ccc(N)cc1)N1CCCC1 ZINC000042920392 169346997 /nfs/dbraw/zinc/34/69/97/169346997.db2.gz DUNXFOYJTLLKNQ-AWEZNQCLSA-N 0 1 246.354 2.716 1 0 in-vivo BFAFMN CC(C)Cc1[nH][nH]c(=O)c1Sc1ccccc1 ZINC000101879278 166784358 /nfs/dbraw/zinc/78/43/58/166784358.db2.gz QSTWDOHWCRILQE-LBPRGKRZSA-N 0 1 248.351 2.679 1 0 BFAFMN CCc1nc(N)nc(N)c1-c1cccc(Cl)c1 ZINC000013472716 581094010 /nfs/dbraw/zinc/09/40/10/581094010.db2.gz KYIIICAIZHTXJE-UHFFFAOYSA-N 0 1 248.717 2.524 1 0 BFAFMN c1nc2c(ncnc2NCC[C@@H]2C=CCCC2)[nH]1 ZINC000040979257 188118437 /nfs/dbraw/zinc/11/84/37/188118437.db2.gz QYEVCPHBAXJOAS-SNVBAGLBSA-N 0 1 243.314 2.511 1 0 BFAFMN CC[C@@]12CC[N@@H+](C)C[C@]1(C)Oc1ccc(O)cc12 ZINC000026293222 171218061 /nfs/dbraw/zinc/21/80/61/171218061.db2.gz JLIYLESQEZRJMX-GJZGRUSLSA-N 0 1 247.338 2.527 1 0 BFAFMN CN1CCCC[C@@H]1CC(=O)c1cccs1 ZINC000013554216 173005175 /nfs/dbraw/zinc/00/51/75/173005175.db2.gz KNONMNIXSVWCFB-SNVBAGLBSA-N 0 1 223.341 2.805 1 0 BFAFMN COc1cccc([C@H]2CCc3[nH]cnc3C2)c1 ZINC000040875211 175295852 /nfs/dbraw/zinc/29/58/52/175295852.db2.gz PKWGMVNCXHYOBP-NSHDSACASA-N 0 1 228.295 2.691 1 0 BFAFMN CC(O)=CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000005752020 571689627 /nfs/dbraw/zinc/68/96/27/571689627.db2.gz QSVQIPXQOCAWHP-UHTWSYAYSA-N 0 1 240.343 2.970 1 0 endogenous,in-man BFAFMN CCCN1CCO[C@H]2c3ccsc3CC[C@@H]21 ZINC000026822556 169205349 /nfs/dbraw/zinc/20/53/49/169205349.db2.gz GRHVCLHQXSTVGR-AAEUAGOBSA-N 0 1 237.368 2.846 1 0 BFAFMN COc1cc2ccnc3ccn(C)c(c1OC)c23 ZINC000013223255 175027261 /nfs/dbraw/zinc/02/72/61/175027261.db2.gz FTAOPPTXDMFPFY-UHFFFAOYSA-N 0 1 242.278 2.744 1 0 BFAFMN CC(C)=CC(=O)c1cc([C@@H](C)O)ccc1O ZINC000006037079 560204763 /nfs/dbraw/zinc/20/47/63/560204763.db2.gz BOYBLQMJGIRKDQ-SECBINFHSA-N 0 1 220.268 2.594 1 0 biogenic,in-vitro BFAFMN ONC1=Nc2ccccc2[C@H]2CCC[C@@H]12 ZINC000013817906 183172227 /nfs/dbraw/zinc/17/22/27/183172227.db2.gz PONJDAVGZDCHRI-PSASIEDQSA-N 0 1 202.257 2.593 1 0 BFAFMN CCCCc1noc(C2=CCCN(CC)C2)n1 ZINC000013820187 188105930 /nfs/dbraw/zinc/10/59/30/188105930.db2.gz OQMXEDWAPMFRMV-UHFFFAOYSA-N 0 1 235.331 2.521 1 0 BFAFMN CCCCc1c(O)n(-c2ccccc2)[nH]c1=O ZINC000102474172 169018351 /nfs/dbraw/zinc/01/83/51/169018351.db2.gz WAHZTCMIILIOTL-UHFFFAOYSA-N 0 1 232.283 2.626 1 0 BFAFMN Oc1cccc2c1CC[C@@]21NCc2ccccc21 ZINC000027657078 183295970 /nfs/dbraw/zinc/29/59/70/183295970.db2.gz BKLZCDDYMWJJMH-INIZCTEOSA-N 0 1 237.302 2.685 1 0 BFAFMN CCC[N@H+]1CCO[C@@H]2c3ccsc3CC[C@@H]21 ZINC000026822561 169205278 /nfs/dbraw/zinc/20/52/78/169205278.db2.gz GRHVCLHQXSTVGR-WCQYABFASA-N 0 1 237.368 2.846 1 0 BFAFMN CCCN1CCO[C@@H]2c3ccsc3CC[C@@H]21 ZINC000026822561 169205280 /nfs/dbraw/zinc/20/52/80/169205280.db2.gz GRHVCLHQXSTVGR-WCQYABFASA-N 0 1 237.368 2.846 1 0 BFAFMN COc1ccccc1[C@@H]1CCc2[nH]cnc2C1 ZINC000040395557 175349222 /nfs/dbraw/zinc/34/92/22/175349222.db2.gz QQOAUSLLNSKQPA-SNVBAGLBSA-N 0 1 228.295 2.691 1 0 BFAFMN