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@H](C#N)/N=C(/[O-])c1cnc([O-])n(C)c1=O ZINC000330551060 386764680 /nfs/dbraw/zinc/76/46/80/386764680.db2.gz NCJBGMPPHBLPSH-ZCFIWIBFSA-N -2 0 236.231 0.093 20 30 BCEDRL Cc1ccc(C=Nn2c(=O)[n-][nH]c2=O)o1 ZINC000814233743 586618965 /nfs/dbraw/zinc/61/89/65/586618965.db2.gz FWCVCSKCDWZQLF-UHFFFAOYSA-N -2 0 208.177 0.473 20 30 BCEDRL CNC(=O)C(C#N)=C([O-])c1ccc(C(=O)[O-])cc1 ZINC000820631062 587060172 /nfs/dbraw/zinc/06/01/72/587060172.db2.gz OBKIZPRJTPVNOQ-VIFPVBQESA-N -2 0 246.222 0.453 20 30 BCEDRL CS(=O)(=O)[N-]c1cc(C#N)ccc1[O-] ZINC000140863214 592491726 /nfs/dbraw/zinc/49/17/26/592491726.db2.gz BZXUPIGRSFNYQC-UHFFFAOYSA-N -2 0 212.230 0.635 20 30 BCEDRL C[C@H](CC#N)/N=C(/[O-])c1cnc([O-])n(C)c1=O ZINC000331256002 353238814 /nfs/dbraw/zinc/23/88/14/353238814.db2.gz ZCSLRIBUSSRLOA-ZCFIWIBFSA-N -2 0 236.231 0.093 20 30 BCEDRL 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C[C@H]1COC(=O)C1=N[N-]c1ccc(C(=O)[O-])cn1 ZINC000794923368 586055390 /nfs/dbraw/zinc/05/53/90/586055390.db2.gz OXPMJRNUMBQDPQ-LURJTMIESA-N -2 0 249.226 0.741 20 30 BCEDRL C[C@H](NC(=O)[O-])C(=O)Nc1cc(C#N)ccc1[O-] ZINC000825185606 587308910 /nfs/dbraw/zinc/30/89/10/587308910.db2.gz HEXUPKCIWQNFGR-LURJTMIESA-N -2 0 249.226 0.858 20 30 BCEDRL C[C@H](CC(=O)[O-])C(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000827324957 587377293 /nfs/dbraw/zinc/37/72/93/587377293.db2.gz NGPCSQJOAFEVRJ-RXMQYKEDSA-N -2 0 247.214 0.202 20 30 BCEDRL N#Cc1ccc([O-])c(NC(=O)CNC(=O)[O-])c1 ZINC000831136691 587587366 /nfs/dbraw/zinc/58/73/66/587587366.db2.gz HSGSBTIMLAOMMF-UHFFFAOYSA-N -2 0 235.199 0.470 20 30 BCEDRL C[C@@H]1C[C@@H](C(=O)[O-])CCC1=NNCC(=O)[O-] ZINC000382017417 710767057 /nfs/dbraw/zinc/76/70/57/710767057.db2.gz OVKYQJWTERDSPZ-RQJHMYQMSA-N -2 0 228.248 0.537 20 30 BCEDRL Cc1cc(=O)nc(NN=C2CC(C(=O)[O-])C2)[nH]1 ZINC000814681499 586628819 /nfs/dbraw/zinc/62/88/19/586628819.db2.gz OXWCZDCLKAZJBL-UHFFFAOYSA-N -2 0 236.231 0.753 20 30 BCEDRL CC[C@@H](NN=Cc1c[nH]c(C(=O)[O-])c1)C(=O)[O-] ZINC000814937191 586655284 /nfs/dbraw/zinc/65/52/84/586655284.db2.gz XNHATWUXTOAVPG-SSDOTTSWSA-N -2 0 239.231 0.500 20 30 BCEDRL C[C@@](C#N)(CC(=O)[O-])C(=O)[N-]OC1CCCC1 ZINC000819849502 586999387 /nfs/dbraw/zinc/99/93/87/586999387.db2.gz ZRAFAGOETCPMSA-NSHDSACASA-N -2 0 240.259 0.981 20 30 BCEDRL CC(C)CO[N-]C(=O)[C@](C)(C#N)CC(=O)[O-] ZINC000819980007 587009991 /nfs/dbraw/zinc/00/99/91/587009991.db2.gz DOPUEACHWJKHPO-JTQLQIEISA-N -2 0 228.248 0.695 20 30 BCEDRL CN(CC(=O)Nc1cc(C#N)ccc1[O-])C(=O)[O-] ZINC000828115352 603739539 /nfs/dbraw/zinc/73/95/39/603739539.db2.gz QTXZXXOFYWSRBL-UHFFFAOYSA-N -2 0 249.226 0.812 20 30 BCEDRL O=C([O-])CNN=Cc1c(F)ccc(O)c1F ZINC000393454583 711159176 /nfs/dbraw/zinc/15/91/76/711159176.db2.gz BBAUDGMZNOZMGL-UHFFFAOYSA-N -2 0 230.170 0.679 20 30 BCEDRL O=C([O-])CNN=Cc1ccccc1C(=O)[O-] ZINC000393534454 711163433 /nfs/dbraw/zinc/16/34/33/711163433.db2.gz YLZJAKDRYUSNBG-UHFFFAOYSA-N -2 0 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712365475 /nfs/dbraw/zinc/36/54/75/712365475.db2.gz SZAZQALOHAJKGT-UHFFFAOYSA-N -2 0 222.200 0.393 20 30 BCEDRL O=C([O-])C=NNCc1cc([O-])ccc1[N+](=O)[O-] ZINC000814959240 586658536 /nfs/dbraw/zinc/65/85/36/586658536.db2.gz WDKVPJKRQGJDNV-UHFFFAOYSA-N -2 0 239.187 0.309 20 30 BCEDRL CNC(=O)C(C#N)=C([O-])c1cccc(C(=O)[O-])c1 ZINC000820630965 587059951 /nfs/dbraw/zinc/05/99/51/587059951.db2.gz MDWHEBUXNKAOPV-SECBINFHSA-N -2 0 246.222 0.453 20 30 BCEDRL O=C([O-])CCNN=Cc1ccccc1C(=O)[O-] ZINC000821524467 587125648 /nfs/dbraw/zinc/12/56/48/587125648.db2.gz JWIGQZHKNPWMJW-UHFFFAOYSA-N -2 0 236.227 0.783 20 30 BCEDRL O=C([O-])CNN=Cc1ccc(C(=O)[O-])cc1 ZINC000382420305 711911171 /nfs/dbraw/zinc/91/11/71/711911171.db2.gz WSNRPOUQAITNCV-UHFFFAOYSA-N -2 0 222.200 0.393 20 30 BCEDRL C[C@@H]1C[C@H](C(=O)[O-])CCC1=NNCC(=O)[O-] ZINC000382017416 710766738 /nfs/dbraw/zinc/76/67/38/710766738.db2.gz OVKYQJWTERDSPZ-RNFRBKRXSA-N -2 0 228.248 0.537 20 30 BCEDRL Cc1[nH]c(C=NNCC(=O)[O-])cc1C(=O)[O-] 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O=C1CN(N=Cc2cccc(F)c2O)C(=O)N1 ZINC000755609866 585302191 /nfs/dbraw/zinc/30/21/91/585302191.db2.gz GAQDYUVRGWIPTA-UHFFFAOYSA-N -2 0 237.190 0.417 20 30 BCEDRL Cn1[nH]ccc1=NN=C1CCC(C(=O)[O-])CC1 ZINC000814907323 586648053 /nfs/dbraw/zinc/64/80/53/586648053.db2.gz DPTXVZZCSPMOJF-UHFFFAOYSA-N -2 0 236.275 0.885 20 30 BCEDRL C=CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-] ZINC000863956695 589329302 /nfs/dbraw/zinc/32/93/02/589329302.db2.gz FJCSYDHIRYCIRJ-UHFFFAOYSA-N -2 0 249.288 0.263 20 30 BCEDRL CC[C@@H](C#N)/N=C(/[O-])c1cnc([O-])n(C)c1=O ZINC000330551059 386765199 /nfs/dbraw/zinc/76/51/99/386765199.db2.gz NCJBGMPPHBLPSH-LURJTMIESA-N -2 0 236.231 0.093 20 30 BCEDRL C[C@@H](NC(=O)[O-])C(=O)Nc1cc(C#N)ccc1[O-] ZINC000825185607 587308733 /nfs/dbraw/zinc/30/87/33/587308733.db2.gz HEXUPKCIWQNFGR-ZCFIWIBFSA-N -2 0 249.226 0.858 20 30 BCEDRL C[C@@H](CC(=O)[O-])C(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000827324958 587377265 /nfs/dbraw/zinc/37/72/65/587377265.db2.gz NGPCSQJOAFEVRJ-YFKPBYRVSA-N -2 0 247.214 0.202 20 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