smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(O)cc1 ZINC000218289747 351957297 /nfs/dbraw/zinc/95/72/97/351957297.db2.gz QSPSQEBELYSRJR-JTQLQIEISA-N -1 1 261.281 0.724 50 70 CCIAMM O=C(Cc1cc(=O)[n-][nH]c1=O)NC1(c2ccccc2)CC1 ZINC000217438784 351947639 /nfs/dbraw/zinc/94/76/39/351947639.db2.gz RWBUEHVSDQAEII-UHFFFAOYSA-N -1 1 285.303 0.411 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc2nccnc2c1 ZINC000218189946 351955094 /nfs/dbraw/zinc/95/50/94/351955094.db2.gz FKRSGCMDPUZEAN-JTQLQIEISA-N -1 1 297.318 0.962 50 70 CCIAMM Cc1cc(=O)[n-]c(SCC(=O)NC[C@H]2CCCCO2)n1 ZINC000216942899 351944012 /nfs/dbraw/zinc/94/40/12/351944012.db2.gz QJYCVWKBHALQRO-SNVBAGLBSA-N -1 1 297.380 0.856 50 70 CCIAMM C[C@H](NC(=O)CN1CCC(C)CC1)c1n[nH]c(=O)[n-]1 ZINC000217161201 351945420 /nfs/dbraw/zinc/94/54/20/351945420.db2.gz FSSOKVWKWAWKEI-VIFPVBQESA-N -1 1 267.333 0.007 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1cnn2cccnc12 ZINC000218288291 351957051 /nfs/dbraw/zinc/95/70/51/351957051.db2.gz HQAHDVGZNYYEOA-MRVPVSSYSA-N -1 1 286.295 0.061 50 70 CCIAMM O=S(=O)([N-][C@@H]1CCOC[C@H]1O)c1cc(F)ccc1F ZINC000218712307 351960786 /nfs/dbraw/zinc/96/07/86/351960786.db2.gz DNXYWPIHGAGRCW-NXEZZACHSA-N -1 1 293.291 0.393 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1ccc(O)cc1 ZINC000218289695 351957159 /nfs/dbraw/zinc/95/71/59/351957159.db2.gz QSPSQEBELYSRJR-SNVBAGLBSA-N -1 1 261.281 0.724 50 70 CCIAMM Cc1c(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]23)cnc2cc(=O)[n-]n21 ZINC000217758142 327925488 /nfs/dbraw/zinc/92/54/88/327925488.db2.gz IGPVAWOBBDCWMS-IEBDPFPHSA-N -1 1 288.307 0.238 50 70 CCIAMM CN(C[C@H]1COCCO1)C(=O)c1ncccc1[O-] ZINC000217161711 351944649 /nfs/dbraw/zinc/94/46/49/351944649.db2.gz QWXJHFCFQWDOAW-VIFPVBQESA-N -1 1 252.270 0.275 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1cccc(O)c1 ZINC000218286433 351956497 /nfs/dbraw/zinc/95/64/97/351956497.db2.gz SFJDAVMEZUXTNS-SNVBAGLBSA-N -1 1 261.281 0.724 50 70 CCIAMM Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)NCc2ncc[nH]2)n1 ZINC000217870356 351951206 /nfs/dbraw/zinc/95/12/06/351951206.db2.gz GONNYKAHRALTJP-QMMMGPOBSA-N -1 1 293.352 0.598 50 70 CCIAMM COc1ccc([C@@H](CC(N)=O)c2c(C)[n-][nH]c2=O)cc1O ZINC000218275377 351956420 /nfs/dbraw/zinc/95/64/20/351956420.db2.gz HBHWYIKHVCDOFQ-SECBINFHSA-N -1 1 291.307 0.733 50 70 CCIAMM COCc1nc(CNC(=O)c2ncccc2[O-])no1 ZINC000218294671 351957241 /nfs/dbraw/zinc/95/72/41/351957241.db2.gz PSCZWTNIPCUJSD-UHFFFAOYSA-N -1 1 264.241 0.247 50 70 CCIAMM C[C@@H](NC(=O)CN1CCC(C)CC1)c1n[nH]c(=O)[n-]1 ZINC000217161195 351945007 /nfs/dbraw/zinc/94/50/07/351945007.db2.gz FSSOKVWKWAWKEI-SECBINFHSA-N -1 1 267.333 0.007 50 70 CCIAMM COc1ccc([C@H](CC(N)=O)c2c(C)[n-][nH]c2=O)cc1O ZINC000218275334 351956328 /nfs/dbraw/zinc/95/63/28/351956328.db2.gz HBHWYIKHVCDOFQ-VIFPVBQESA-N -1 1 291.307 0.733 50 70 CCIAMM COc1cc([C@H](CC(N)=O)c2c(C)[n-][nH]c2=O)ccc1O ZINC000218335933 351956995 /nfs/dbraw/zinc/95/69/95/351956995.db2.gz XDDSUSCDRVVTKM-VIFPVBQESA-N -1 1 291.307 0.733 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1ccc2c(c1)OCO2 ZINC000218403447 351958100 /nfs/dbraw/zinc/95/81/00/351958100.db2.gz FQMBZHPQGOXFPH-SECBINFHSA-N -1 1 289.291 0.747 50 70 CCIAMM Cn1ncnc1CCNC(=O)c1ccc([O-])cc1F ZINC000218425907 351958077 /nfs/dbraw/zinc/95/80/77/351958077.db2.gz VLAPWJAIMCPTKF-UHFFFAOYSA-N -1 1 264.260 0.632 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1cccc(O)c1 ZINC000218286491 351957251 /nfs/dbraw/zinc/95/72/51/351957251.db2.gz SFJDAVMEZUXTNS-JTQLQIEISA-N -1 1 261.281 0.724 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1cccc2nccnc21 ZINC000218134013 351955447 /nfs/dbraw/zinc/95/54/47/351955447.db2.gz QSTPXHKFWTYHBZ-SNVBAGLBSA-N -1 1 297.318 0.962 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1cnn2cccnc12 ZINC000218288224 351957144 /nfs/dbraw/zinc/95/71/44/351957144.db2.gz HQAHDVGZNYYEOA-QMMMGPOBSA-N -1 1 286.295 0.061 50 70 CCIAMM O=C(NCCN1CCNC1=O)c1cc(Cl)ccc1[O-] ZINC000217147993 351944842 /nfs/dbraw/zinc/94/48/42/351944842.db2.gz HVOAWYCWKZMRDA-UHFFFAOYSA-N -1 1 283.715 0.801 50 70 CCIAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NCc2ncc[nH]2)n1 ZINC000217870437 351951663 /nfs/dbraw/zinc/95/16/63/351951663.db2.gz GONNYKAHRALTJP-MRVPVSSYSA-N -1 1 293.352 0.598 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1cccc2nccnc21 ZINC000218133933 351955389 /nfs/dbraw/zinc/95/53/89/351955389.db2.gz QSTPXHKFWTYHBZ-JTQLQIEISA-N -1 1 297.318 0.962 50 70 CCIAMM CN(C[C@@H]1COCCO1)C(=O)c1ncccc1[O-] ZINC000217161703 351944922 /nfs/dbraw/zinc/94/49/22/351944922.db2.gz QWXJHFCFQWDOAW-SECBINFHSA-N -1 1 252.270 0.275 50 70 CCIAMM Cc1cc(=O)[n-]c(SCC(=O)NC[C@@H]2CCCCO2)n1 ZINC000216942878 351944004 /nfs/dbraw/zinc/94/40/04/351944004.db2.gz QJYCVWKBHALQRO-JTQLQIEISA-N -1 1 297.380 0.856 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1ccc2nccnc2c1 ZINC000218189868 189714008 /nfs/dbraw/zinc/71/40/08/189714008.db2.gz FKRSGCMDPUZEAN-SNVBAGLBSA-N -1 1 297.318 0.962 50 70 CCIAMM COc1cc([C@@H](CC(N)=O)c2c(C)[n-][nH]c2=O)ccc1O ZINC000218336017 351957199 /nfs/dbraw/zinc/95/71/99/351957199.db2.gz XDDSUSCDRVVTKM-SECBINFHSA-N -1 1 291.307 0.733 50 70 CCIAMM CCc1nnc(CNC(=O)c2nc3ccccc3c(=O)[n-]2)o1 ZINC000217991161 351952634 /nfs/dbraw/zinc/95/26/34/351952634.db2.gz GCJGIPKYRPRDES-UHFFFAOYSA-N -1 1 299.290 0.799 50 70 CCIAMM Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc2c(c1)OCO2 ZINC000218403536 351958128 /nfs/dbraw/zinc/95/81/28/351958128.db2.gz FQMBZHPQGOXFPH-VIFPVBQESA-N -1 1 289.291 0.747 50 70 CCIAMM