smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](O)Cn1c(NN=Cc2ccncc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320174 525829446 /nfs/dbraw/zinc/82/94/46/525829446.db2.gz KORGXCNNQHEMSZ-AYNSVGMASA-N 0 1 343.347 -0.355 50 30 EBEAMN C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCC[NH+]2CCOCC2)C1=O ZINC000020327576 212119705 /nfs/dbraw/zinc/11/97/05/212119705.db2.gz OWXJSNUPJKHGJX-OUKQBFOZSA-N 0 1 336.392 -0.163 50 30 EBEAMN Cc1nc(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@H](O)C2)n[nH]1 ZINC000097797250 375956535 /nfs/dbraw/zinc/95/65/35/375956535.db2.gz OVNZRVRUIXVCNQ-GFCCVEGCSA-N 0 1 329.364 -0.368 50 30 EBEAMN NC(=N[N+](=O)[O-])NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000015722219 375989944 /nfs/dbraw/zinc/98/99/44/375989944.db2.gz LNWGWFVAPQTGMG-JTQLQIEISA-N 0 1 339.312 -0.263 50 30 EBEAMN C=CCN1CC[C@]2(CN(C(=O)Cn3nccn3)CCN2C)CCC1=O ZINC000091326526 380929594 /nfs/dbraw/zinc/92/95/94/380929594.db2.gz DGBNAARHIQPQJJ-KRWDZBQOSA-N 0 1 346.435 -0.011 50 30 EBEAMN CCOCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1CC ZINC000069697950 203037297 /nfs/dbraw/zinc/03/72/97/203037297.db2.gz GICGQXSZVHLKDU-CYBMUJFWSA-N 0 1 349.435 -0.107 50 30 EBEAMN C=CCN1CC[C@@]2(CN(C(=O)Cn3ncnn3)CCN2C)CCC1=O ZINC000091474799 218011858 /nfs/dbraw/zinc/01/18/58/218011858.db2.gz BGPNMUSFIWECEY-MRXNPFEDSA-N 0 1 347.423 -0.616 50 30 EBEAMN CC(=O)N1CCN([C@@H]2CN(CC(=O)N(C)CCC#N)C[C@@H]2C)CC1 ZINC000229307369 379729348 /nfs/dbraw/zinc/72/93/48/379729348.db2.gz PVQPUPMJGORUDA-GOEBONIOSA-N 0 1 335.452 -0.157 50 30 EBEAMN C=CCN1CC[C@]2(CN(C(=O)Cn3ncnn3)CCN2C)CCC1=O ZINC000091474797 218012495 /nfs/dbraw/zinc/01/24/95/218012495.db2.gz BGPNMUSFIWECEY-INIZCTEOSA-N 0 1 347.423 -0.616 50 30 EBEAMN C[C@H](O)Cn1c(NN=Cc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320172 525829772 /nfs/dbraw/zinc/82/97/72/525829772.db2.gz VIFJAQIENAMWIB-AYNSVGMASA-N 0 1 343.347 -0.355 50 30 EBEAMN Cn1c2nc(NN=Cc3ccncc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005197640 201642445 /nfs/dbraw/zinc/64/24/45/201642445.db2.gz UXIGYUKLQSPQFL-LZYBPNLTSA-N 0 1 329.320 -0.743 50 30 EBEAMN Cn1c(=O)c(C#N)c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)n(C)c1=O ZINC000069630285 274885841 /nfs/dbraw/zinc/88/58/41/274885841.db2.gz YALNCTVPHIKZIF-CYBMUJFWSA-N 0 1 349.435 -0.515 50 30 EBEAMN CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)CCC#N)C[C@H]2C)CC1 ZINC000076055903 376076604 /nfs/dbraw/zinc/07/66/04/376076604.db2.gz PVQPUPMJGORUDA-ZBFHGGJFSA-N 0 1 335.452 -0.157 50 30 EBEAMN C[C@@H](O)Cn1c(NN=Cc2ccncc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320175 379735279 /nfs/dbraw/zinc/73/52/79/379735279.db2.gz KORGXCNNQHEMSZ-KFPHLYOZSA-N 0 1 343.347 -0.355 50 30 EBEAMN Cn1c(=O)c(C#N)c(N2CCN(C[C@H](O)C(C)(C)C)CC2)n(C)c1=O ZINC000069630287 379960190 /nfs/dbraw/zinc/96/01/90/379960190.db2.gz YALNCTVPHIKZIF-ZDUSSCGKSA-N 0 1 349.435 -0.515 50 30 EBEAMN C=CCNC(=O)NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000039539766 518907720 /nfs/dbraw/zinc/90/77/20/518907720.db2.gz WGAHXCGFBSVTNF-ZDUSSCGKSA-N 0 1 338.408 -0.431 50 30 EBEAMN Cn1c2nc(NN=Cc3ccncc3)n(CCO)c2c(=O)n(C)c1=O ZINC000032109269 202221462 /nfs/dbraw/zinc/22/14/62/202221462.db2.gz YZUQOJJMBWZHGR-MFOYZWKCSA-N 0 1 343.347 -0.733 50 30 EBEAMN CCOC(=O)CON=C(C(=O)NCc1ccncn1)c1ccn[nH]1 ZINC000606444236 379725217 /nfs/dbraw/zinc/72/52/17/379725217.db2.gz DIZZEQXRXNLFAX-UHFFFAOYSA-N 0 1 332.320 -0.200 50 30 EBEAMN CCOCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H]1CC ZINC000069697953 203036673 /nfs/dbraw/zinc/03/66/73/203036673.db2.gz GICGQXSZVHLKDU-ZDUSSCGKSA-N 0 1 349.435 -0.107 50 30 EBEAMN C=CCN1CC[C@]2(CN(C(=O)C3(C(N)=O)CC3)CCN2C)CCC1=O ZINC000095360648 218293126 /nfs/dbraw/zinc/29/31/26/218293126.db2.gz WMCCFXBKETVRLM-KRWDZBQOSA-N 0 1 348.447 -0.037 50 30 EBEAMN CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)CCC#N)C[C@@H]2C)CC1 ZINC000076055907 376076188 /nfs/dbraw/zinc/07/61/88/376076188.db2.gz PVQPUPMJGORUDA-HOCLYGCPSA-N 0 1 335.452 -0.157 50 30 EBEAMN C[C@H]1CN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000025151826 379147421 /nfs/dbraw/zinc/14/74/21/379147421.db2.gz MJQFZLXJEIHWEY-RYUDHWBXSA-N 0 1 335.408 -0.133 50 30 EBEAMN C[C@H]1CN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1 ZINC000071821706 379353859 /nfs/dbraw/zinc/35/38/59/379353859.db2.gz YZGFJHHPPYZDRR-LBPRGKRZSA-N 0 1 347.419 -0.355 50 30 EBEAMN C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(CC(N)=O)CC1)C2 ZINC000077524040 381610590 /nfs/dbraw/zinc/61/05/90/381610590.db2.gz LCASDLWKMLBNCZ-GFCCVEGCSA-N 0 1 347.419 -0.273 50 30 EBEAMN Cn1c2nc(NN=Cc3ccccc3O)n(CCO)c2c(=O)[nH]c1=O ZINC000005217481 377078467 /nfs/dbraw/zinc/07/84/67/377078467.db2.gz DBXWPIVKWVRANW-LZYBPNLTSA-N 0 1 344.331 -0.433 50 30 EBEAMN C=CCN1CC[C@@]2(CN(C(=O)Cn3ccnn3)CCN2C)CCC1=O ZINC000091468957 218010958 /nfs/dbraw/zinc/01/09/58/218010958.db2.gz ZNVQSDPRUXZFFC-QGZVFWFLSA-N 0 1 346.435 -0.011 50 30 EBEAMN C=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1 ZINC000095377200 218310349 /nfs/dbraw/zinc/31/03/49/218310349.db2.gz ZELMIRCPXKJPBE-LBPRGKRZSA-N 0 1 330.392 -0.415 50 30 EBEAMN C=CCN1CC[C@]2(CN(C(=O)Cn3ccnn3)CCN2C)CCC1=O ZINC000091468956 218011163 /nfs/dbraw/zinc/01/11/63/218011163.db2.gz ZNVQSDPRUXZFFC-KRWDZBQOSA-N 0 1 346.435 -0.011 50 30 EBEAMN C=CCN1CC[C@@]2(CN(C(=O)Cn3cnnc3)CCN2C)CCC1=O ZINC000091656205 218041137 /nfs/dbraw/zinc/04/11/37/218041137.db2.gz LOMKDRHJSRREPR-QGZVFWFLSA-N 0 1 346.435 -0.011 50 30 EBEAMN C=CCc1c(C)nc(N)nc1N1CCN2C(=O)CN(C)C(=O)[C@H]2C1 ZINC000095377201 218309753 /nfs/dbraw/zinc/30/97/53/218309753.db2.gz ZELMIRCPXKJPBE-GFCCVEGCSA-N 0 1 330.392 -0.415 50 30 EBEAMN C=CCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020290524 212117205 /nfs/dbraw/zinc/11/72/05/212117205.db2.gz BOZUMDALJYHSCM-UHFFFAOYSA-N 0 1 332.408 -0.633 50 30 EBEAMN C=CC[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@]2(C(=O)[O-])C1 ZINC000091757059 380933104 /nfs/dbraw/zinc/93/31/04/380933104.db2.gz UBTMOEQEKLVDGV-BXUZGUMPSA-N 0 1 340.405 -0.387 50 30 EBEAMN Cc1nc(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H](O)C2)n[nH]1 ZINC000097797251 219057461 /nfs/dbraw/zinc/05/74/61/219057461.db2.gz OVNZRVRUIXVCNQ-LBPRGKRZSA-N 0 1 329.364 -0.368 50 30 EBEAMN C=CCN1CC[C@@]2(CN(C(=O)C3(C(N)=O)CC3)CCN2C)CCC1=O ZINC000095360649 380961168 /nfs/dbraw/zinc/96/11/68/380961168.db2.gz WMCCFXBKETVRLM-QGZVFWFLSA-N 0 1 348.447 -0.037 50 30 EBEAMN C#CCNC(=O)CNC(=O)NC[C@@H]1CCCN(C)[C@@H]1c1cnn(C)c1 ZINC000072287172 376028805 /nfs/dbraw/zinc/02/88/05/376028805.db2.gz GBQDPOWOOLADCJ-BBRMVZONSA-N 0 1 346.435 -0.148 50 30 EBEAMN C#CCNC(=O)CNC(=O)NC[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 ZINC000072287173 376029181 /nfs/dbraw/zinc/02/91/81/376029181.db2.gz GBQDPOWOOLADCJ-XJKSGUPXSA-N 0 1 346.435 -0.148 50 30 EBEAMN C=CCN1CC[C@@]2(CN(C(=O)Cn3cnnn3)CCN2C)CCC1=O ZINC000091988564 218099841 /nfs/dbraw/zinc/09/98/41/218099841.db2.gz CBQPIPKUIOVLHE-MRXNPFEDSA-N 0 1 347.423 -0.616 50 30 EBEAMN C[C@@H]1CN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CCO1 ZINC000071821705 420532272 /nfs/dbraw/zinc/53/22/72/420532272.db2.gz YZGFJHHPPYZDRR-GFCCVEGCSA-N 0 1 347.419 -0.355 50 30 EBEAMN N#CCn1nc2n(c1=O)CCN(C(=O)c1cc(C3CC3)[nH]n1)CC2 ZINC000169790165 382133471 /nfs/dbraw/zinc/13/34/71/382133471.db2.gz MIDJPQJLPMWCMW-UHFFFAOYSA-N 0 1 327.348 -0.133 50 30 EBEAMN C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3cn(CCO)nc3C)C[C@H]2C1=O ZINC000072479702 216259120 /nfs/dbraw/zinc/25/91/20/216259120.db2.gz XONLJGYDEKDTKP-YOEHRIQHSA-N 0 1 348.403 -0.285 50 30 EBEAMN C[C@@H]1CN(CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000025151819 379147795 /nfs/dbraw/zinc/14/77/95/379147795.db2.gz MJQFZLXJEIHWEY-TXEJJXNPSA-N 0 1 335.408 -0.133 50 30 EBEAMN C=CCN(CC=C)C[C@H](O)CN1C=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C ZINC000230161215 379682356 /nfs/dbraw/zinc/68/23/56/379682356.db2.gz HFNKCDPQPNEYJA-IHRRRGAJSA-N 0 1 335.408 -0.416 50 30 EBEAMN C#CCNC(=O)CNC(=O)NC[C@H]1CCCN(C)[C@H]1c1cnn(C)c1 ZINC000072287175 376028575 /nfs/dbraw/zinc/02/85/75/376028575.db2.gz GBQDPOWOOLADCJ-CZUORRHYSA-N 0 1 346.435 -0.148 50 30 EBEAMN C[C@@H](O)Cn1c(NN=Cc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320173 525844340 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EBEAMN C=CCN(CC=C)C[C@H](O)CN1C=N[C@@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000252607857 379994129 /nfs/dbraw/zinc/99/41/29/379994129.db2.gz HFNKCDPQPNEYJA-MJBXVCDLSA-N 0 1 335.408 -0.416 50 30 EBEAMN Cn1c2nc(NN=Cc3ccncc3)n(CCO)c2c(=O)n(C)c1=O ZINC000004811749 210283134 /nfs/dbraw/zinc/28/31/34/210283134.db2.gz YZUQOJJMBWZHGR-RQZCQDPDSA-N 0 1 343.347 -0.733 50 30 EBEAMN C=CCN1C(=O)NC(=O)C(=C(CC)NCCN2CCOCC2)C1=O ZINC000019358813 212021036 /nfs/dbraw/zinc/02/10/36/212021036.db2.gz FYVLTRNZFDOQQQ-OUKQBFOZSA-N 0 1 336.392 -0.163 50 30 EBEAMN C#CCNC(=O)CNC(=O)NC[C@H]1CCCN(C)[C@@H]1c1cnn(C)c1 ZINC000072287174 376028674 /nfs/dbraw/zinc/02/86/74/376028674.db2.gz GBQDPOWOOLADCJ-CJNGLKHVSA-N 0 1 346.435 -0.148 50 30 EBEAMN C=CCN(CC=C)C[C@H](O)CN1C=N[C@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000252607856 379994060 /nfs/dbraw/zinc/99/40/60/379994060.db2.gz HFNKCDPQPNEYJA-BFHYXJOUSA-N 0 1 335.408 -0.416 50 30 EBEAMN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](CC(=O)NCc3ccco3)C[C@H]2C1=O ZINC000077486897 419451194 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