smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1[nH]c(=O)c(Br)cc1C#N ZINC000096510630 385246091 /nfs/dbraw/zinc/24/60/91/385246091.db2.gz MWWJSGXHOOEHDP-UHFFFAOYSA-N 0 2 241.088 2.545 40 30 BFEBLN CCOC(=O)N1c2ccccc2C=CC1C#N ZINC000001718217 132314502 /nfs/dbraw/zinc/31/45/02/132314502.db2.gz QFAHEDSFVHOFGW-LLVKDONJSA-N 0 2 228.251 2.568 40 30 BFEBLN CCOC(=O)N1c2ccccc2C=C[C@@H]1C#N ZINC000001718217 132314505 /nfs/dbraw/zinc/31/45/05/132314505.db2.gz QFAHEDSFVHOFGW-LLVKDONJSA-N 0 2 228.251 2.568 40 30 BFEBLN CCOC(=O)N1c2ccccc2C=CC1C#N ZINC000004962779 132317095 /nfs/dbraw/zinc/31/70/95/132317095.db2.gz QFAHEDSFVHOFGW-NSHDSACASA-N 0 2 228.251 2.568 40 30 BFEBLN CCOC(=O)N1c2ccccc2C=C[C@H]1C#N ZINC000004962779 132317097 /nfs/dbraw/zinc/31/70/97/132317097.db2.gz QFAHEDSFVHOFGW-NSHDSACASA-N 0 2 228.251 2.568 40 30 BFEBLN CC(C)(C)c1[nH]c(=O)c(Cl)cc1C#N ZINC000096510626 188321791 /nfs/dbraw/zinc/32/17/91/188321791.db2.gz MVOYJDOCJYIBEY-UHFFFAOYSA-N 0 2 210.664 2.610 40 30 BFEBLN CC(=O)C=C(O)c1c(C)[nH]c2ccccc21 ZINC000104126772 384802130 /nfs/dbraw/zinc/80/21/30/384802130.db2.gz FDCJIQPOWYVSHN-GHXNOFRVSA-N 0 2 215.252 2.964 40 30 BFEBLN O=C(C=C(O)c1ccccc1)c1ccccn1 ZINC000101816534 386881668 /nfs/dbraw/zinc/88/16/68/386881668.db2.gz LLQYWXFHYXVLLS-UVTDQMKNSA-N 0 2 225.247 2.863 40 30 BFEBLN O=C(C=C(O)c1ccccc1)c1cccnc1 ZINC000101814612 386537298 /nfs/dbraw/zinc/53/72/98/386537298.db2.gz GRTVREQUHXENGJ-ZROIWOOFSA-N 0 2 225.247 2.863 40 30 BFEBLN CCCCCCCc1n[nH]c(=S)o1 ZINC000002392237 342720083 /nfs/dbraw/zinc/72/00/83/342720083.db2.gz XDBMHZSJUYNNQP-UHFFFAOYSA-N 0 2 200.307 2.871 40 30 BFEBLN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)O)C2 ZINC000100633966 188334503 /nfs/dbraw/zinc/33/45/03/188334503.db2.gz OAFMMSVDHUDLTL-MJBZXSOHSA-N 0 2 211.261 2.883 40 30 BFEBLN O=[N+]([O-])c1cccc2c1/C(=N/O)c1ccccc1-2 ZINC000104085904 384797908 /nfs/dbraw/zinc/79/79/08/384797908.db2.gz IREFCDMUZQMTKX-BUHFOSPRSA-N 0 2 240.218 2.802 40 30 BFEBLN CC(=O)C=C(O)c1ccc(Br)cc1 ZINC000101002662 187290956 /nfs/dbraw/zinc/29/09/56/187290956.db2.gz HPMLNAUGJOJXLT-POHAHGRESA-N 0 2 241.084 2.937 40 30 BFEBLN CC(C)=CC(C)=NN=c1[nH]ncc2ccccc21 ZINC000299888304 352549644 /nfs/dbraw/zinc/54/96/44/352549644.db2.gz DQGFCLJXYFXXIJ-UHFFFAOYSA-N 0 2 240.310 2.806 40 30 BFEBLN O/N=C\c1cc(Cl)cc(Cl)c1O ZINC000100303564 384633032 /nfs/dbraw/zinc/63/30/32/384633032.db2.gz SHGLQTKOGKFLAS-KMKOMSMNSA-N 0 2 206.028 2.507 40 30 BFEBLN CC(C)c1c(Br)c[nH]c(=O)c1C#N ZINC000256053385 370636895 /nfs/dbraw/zinc/63/68/95/370636895.db2.gz RFXHHMMJIWBOAS-UHFFFAOYSA-N 0 2 241.088 2.545 40 30 BFEBLN O=CC1c2ccccc2N(c2ccccc2)C1=O ZINC000100353571 384635570 /nfs/dbraw/zinc/63/55/70/384635570.db2.gz DBNWZEHKIYHGES-ZDUSSCGKSA-N 0 2 237.258 2.647 40 30 BFEBLN O=C[C@H]1c2ccccc2N(c2ccccc2)C1=O ZINC000100353571 384635588 /nfs/dbraw/zinc/63/55/88/384635588.db2.gz DBNWZEHKIYHGES-ZDUSSCGKSA-N 0 2 237.258 2.647 40 30 BFEBLN O=CC1c2ccccc2N(c2ccccc2)C1=O ZINC000100353573 384636595 /nfs/dbraw/zinc/63/65/95/384636595.db2.gz DBNWZEHKIYHGES-CYBMUJFWSA-N 0 2 237.258 2.647 40 30 BFEBLN O=C[C@@H]1c2ccccc2N(c2ccccc2)C1=O ZINC000100353573 384636603 /nfs/dbraw/zinc/63/66/03/384636603.db2.gz DBNWZEHKIYHGES-CYBMUJFWSA-N 0 2 237.258 2.647 40 30 BFEBLN O/N=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000299754763 527590255 /nfs/dbraw/zinc/59/02/55/527590255.db2.gz OUQMWSWJOUQUSS-XCVCLJGOSA-N 0 2 206.028 2.507 40 30 BFEBLN O=[N+]([O-])C=NNc1cc(Cl)cc(Cl)c1 ZINC000020428785 591971607 /nfs/dbraw/zinc/97/16/07/591971607.db2.gz NMCZIJWTXHOHEL-ONNFQVAWSA-N 0 2 234.042 2.625 40 30 BFEBLN O=[N+]([O-])c1cccc2c1/C(=N\O)c1ccccc1-2 ZINC000022241212 343720898 /nfs/dbraw/zinc/72/08/98/343720898.db2.gz IREFCDMUZQMTKX-YPKPFQOOSA-N 0 2 240.218 2.802 40 30 BFEBLN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)O)C2 ZINC000100633967 187803372 /nfs/dbraw/zinc/80/33/72/187803372.db2.gz OAFMMSVDHUDLTL-GEQGLWRUSA-N 0 2 211.261 2.883 40 30 BFEBLN O/N=C(C(=N/O)\c1ccccc1)/c1ccccc1 ZINC000100012876 384608899 /nfs/dbraw/zinc/60/88/99/384608899.db2.gz JJZONEUCDUQVGR-VMNXYWKNSA-N 0 2 240.262 2.743 40 30 BFEBLN CCCC(=O)C1=C(S)CC(C)(C)CC1=O ZINC000102942710 384738895 /nfs/dbraw/zinc/73/88/95/384738895.db2.gz GEFNFMDDLCPDHR-UHFFFAOYSA-N 0 2 226.341 2.929 40 30 BFEBLN N#CCC(=O)c1nsc(Cl)c1Cl ZINC000000806210 181034796 /nfs/dbraw/zinc/03/47/96/181034796.db2.gz YXGTXJZLXVBEJK-UHFFFAOYSA-N 0 2 221.068 2.546 40 30 BFEBLN N#Cc1c(O)c(Cl)ccc1Br ZINC000258833739 181072317 /nfs/dbraw/zinc/07/23/17/181072317.db2.gz LQKCBRKBYCTRKX-UHFFFAOYSA-N 0 2 232.464 2.680 40 30 BFEBLN C=C(C)CNC(=S)Nc1ccc(S)cc1 ZINC000016138599 355885909 /nfs/dbraw/zinc/88/59/09/355885909.db2.gz PTBAIFCKUDGCJI-UHFFFAOYSA-N 0 2 238.381 2.838 40 30 BFEBLN O/N=C(\Cl)c1ccccc1Br ZINC000114804390 527589030 /nfs/dbraw/zinc/58/90/30/527589030.db2.gz GNVLBHCNTSIMFN-YFHOEESVSA-N 0 2 234.480 2.824 40 30 BFEBLN CSc1[nH]c(=O)c(-c2cccs2)cc1C#N ZINC000016248719 356905274 /nfs/dbraw/zinc/90/52/74/356905274.db2.gz DVWKNZRDDPMWSF-UHFFFAOYSA-N 0 2 248.332 2.697 40 30 BFEBLN O/N=C/C(=N/O)c1ccc(C2CCCC2)cc1 ZINC000005944727 384137578 /nfs/dbraw/zinc/13/75/78/384137578.db2.gz WOTKSZUJTUKMGP-NECJJZFNSA-N 0 2 232.283 2.983 40 30 BFEBLN N#CC(C#N)=C(O)c1ccc2ccccc2c1 ZINC000098175214 526429633 /nfs/dbraw/zinc/42/96/33/526429633.db2.gz QETHUPICRFMIJG-UHFFFAOYSA-N 0 2 220.231 2.686 40 30 BFEBLN CC(=N\O)/C(=N/O)c1ccc(C(C)C)cc1 ZINC000006365053 384151133 /nfs/dbraw/zinc/15/11/33/384151133.db2.gz JHBWEMXCSZRUOY-CPUWGDESSA-N 0 2 220.272 2.838 40 30 BFEBLN C=CCOc1cc(C)[nH+]c2ccc(C(=O)[O-])cc21 ZINC000062725394 388656591 /nfs/dbraw/zinc/65/65/91/388656591.db2.gz JRLFEFTVYZSPOZ-UHFFFAOYSA-N 0 2 243.262 2.806 40 30 BFEBLN CCC(=N/O)/C(=N\O)c1ccc2c(c1)CCCC2 ZINC000005414428 168197378 /nfs/dbraw/zinc/19/73/78/168197378.db2.gz IASHQMMTVLHSGK-VMNXYWKNSA-N 0 2 246.310 2.984 40 30 BFEBLN N#Cc1c(O)c(Br)ccc1Cl ZINC000169799914 181073763 /nfs/dbraw/zinc/07/37/63/181073763.db2.gz IWCMKFHGVYQRHZ-UHFFFAOYSA-N 0 2 232.464 2.680 40 30 BFEBLN O=C(C=C(O)c1ccccc1)c1ccncc1 ZINC000103712999 384374652 /nfs/dbraw/zinc/37/46/52/384374652.db2.gz WOAPIKXUBWRALE-UVTDQMKNSA-N 0 2 225.247 2.863 40 30 BFEBLN N#CC=C(O)c1cccn1-c1ccc(F)cc1 ZINC000085396826 181034881 /nfs/dbraw/zinc/03/48/81/181034881.db2.gz VUNGDOFRCFFWOC-UHFFFAOYSA-N 0 2 228.226 2.713 40 30 BFEBLN CC(=O)C=C(O)c1c(C)[nH]c2ccccc21 ZINC000016952822 384476683 /nfs/dbraw/zinc/47/66/83/384476683.db2.gz FDCJIQPOWYVSHN-KPKJPENVSA-N 0 2 215.252 2.964 40 30 BFEBLN O=C(C=NO)Nc1ccc2ccccc2c1 ZINC000103612059 384778959 /nfs/dbraw/zinc/77/89/59/384778959.db2.gz ILGLRQPETIIUMV-MDWZMJQESA-N 0 2 214.224 2.888 40 30 BFEBLN