smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C(=O)N(CC(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)C1=O ZINC000735425707 944648374 /nfs/dbraw/zinc/64/83/74/944648374.db2.gz DUKFGGXVOQXNSR-UHFFFAOYSA-N -1 3 398.339 -1.396 20 50 GAGDHM C=CCN1C(=O)C(=O)N(CC(=O)NNC(=O)c2cccc(-c3nnn[n-]3)c2)C1=O ZINC000735425707 944648368 /nfs/dbraw/zinc/64/83/68/944648368.db2.gz DUKFGGXVOQXNSR-UHFFFAOYSA-N -1 3 398.339 -1.396 20 50 GAGDHM CC(=O)NCCNC(=O)CCC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000735474997 944664580 /nfs/dbraw/zinc/66/45/80/944664580.db2.gz SCEIUGPMIYVIMP-UHFFFAOYSA-N -1 3 388.388 -1.340 20 50 GAGDHM CC(=O)NCCNC(=O)CCC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000735474997 944664574 /nfs/dbraw/zinc/66/45/74/944664574.db2.gz SCEIUGPMIYVIMP-UHFFFAOYSA-N -1 3 388.388 -1.340 20 50 GAGDHM CC(=O)NCCNC(=O)CCC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000735475524 944664768 /nfs/dbraw/zinc/66/47/68/944664768.db2.gz WSGHPGRIVWCSCE-UHFFFAOYSA-N -1 3 388.388 -1.340 20 50 GAGDHM CC(=O)NCCNC(=O)CCC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000735475524 944664762 /nfs/dbraw/zinc/66/47/62/944664762.db2.gz WSGHPGRIVWCSCE-UHFFFAOYSA-N -1 3 388.388 -1.340 20 50 GAGDHM CC(C)(NS(C)(=O)=O)C(=O)NNC(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000735678793 944688362 /nfs/dbraw/zinc/68/83/62/944688362.db2.gz WLOJBZZORDWKDG-UHFFFAOYSA-N -1 3 397.417 -1.279 20 50 GAGDHM C[C@@H](NS(C)(=O)=O)C(=O)NNC(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000736129645 944748159 /nfs/dbraw/zinc/74/81/59/944748159.db2.gz HSSBQDQEBQNYAA-MRVPVSSYSA-N -1 3 383.390 -1.669 20 50 GAGDHM C[C@H](NS(C)(=O)=O)C(=O)NNC(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000736129646 944747213 /nfs/dbraw/zinc/74/72/13/944747213.db2.gz HSSBQDQEBQNYAA-QMMMGPOBSA-N -1 3 383.390 -1.669 20 50 GAGDHM C[C@@H](NS(C)(=O)=O)C(=O)NN=Cc1cnc2ccc(-c3nn[n-]n3)cn12 ZINC000736129655 944747788 /nfs/dbraw/zinc/74/77/88/944747788.db2.gz IHFJPZVYSYTWHK-MRVPVSSYSA-N -1 3 377.390 -1.098 20 50 GAGDHM C[C@@H](NS(C)(=O)=O)C(=O)NN=Cc1cnc2ccc(-c3nnn[n-]3)cn12 ZINC000736129655 944747784 /nfs/dbraw/zinc/74/77/84/944747784.db2.gz IHFJPZVYSYTWHK-MRVPVSSYSA-N -1 3 377.390 -1.098 20 50 GAGDHM C[C@H](NS(C)(=O)=O)C(=O)NN=Cc1cnc2ccc(-c3nn[n-]n3)cn12 ZINC000736129656 944747699 /nfs/dbraw/zinc/74/76/99/944747699.db2.gz IHFJPZVYSYTWHK-QMMMGPOBSA-N -1 3 377.390 -1.098 20 50 GAGDHM C[C@H](NS(C)(=O)=O)C(=O)NN=Cc1cnc2ccc(-c3nnn[n-]3)cn12 ZINC000736129656 944747691 /nfs/dbraw/zinc/74/76/91/944747691.db2.gz IHFJPZVYSYTWHK-QMMMGPOBSA-N -1 3 377.390 -1.098 20 50 GAGDHM C[C@@H](NS(C)(=O)=O)C(=O)NNC(=O)[C@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000736130340 944747240 /nfs/dbraw/zinc/74/72/40/944747240.db2.gz LVNGXZGCVNXKHF-BDAKNGLRSA-N -1 3 397.417 -1.281 20 50 GAGDHM C[C@@H](Oc1ccc(-c2nn[n-]n2)cc1)C(=O)NNC(=O)[C@H](C)NS(C)(=O)=O ZINC000736130342 944747800 /nfs/dbraw/zinc/74/78/00/944747800.db2.gz LVNGXZGCVNXKHF-DTWKUNHWSA-N -1 3 397.417 -1.281 20 50 GAGDHM C[C@H](NS(C)(=O)=O)C(=O)NNC(=O)[C@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000736130344 944748274 /nfs/dbraw/zinc/74/82/74/944748274.db2.gz LVNGXZGCVNXKHF-IUCAKERBSA-N -1 3 397.417 -1.281 20 50 GAGDHM C[C@@H](NS(C)(=O)=O)C(=O)NNC(=O)[C@@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000736130346 944748204 /nfs/dbraw/zinc/74/82/04/944748204.db2.gz LVNGXZGCVNXKHF-RKDXNWHRSA-N -1 3 397.417 -1.281 20 50 GAGDHM CCN1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)C(=O)C1=O ZINC000736568269 944843735 /nfs/dbraw/zinc/84/37/35/944843735.db2.gz CSYASHTUOATARQ-UHFFFAOYSA-N -1 3 386.372 -1.682 20 50 GAGDHM CCN1CCN(CC(=O)NNC(=O)c2cccc(-c3nnn[n-]3)c2)C(=O)C1=O ZINC000736568269 944843731 /nfs/dbraw/zinc/84/37/31/944843731.db2.gz CSYASHTUOATARQ-UHFFFAOYSA-N -1 3 386.372 -1.682 20 50 GAGDHM CCNS(=O)(=O)CCNC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000736577184 944846488 /nfs/dbraw/zinc/84/64/88/944846488.db2.gz DGXZBBKVKLKPDW-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CCNS(=O)(=O)CCNC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000736577184 944846486 /nfs/dbraw/zinc/84/64/86/944846486.db2.gz DGXZBBKVKLKPDW-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CCNS(=O)(=O)CCNC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736578064 944847438 /nfs/dbraw/zinc/84/74/38/944847438.db2.gz QTBJOFNXZSVUST-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CCNS(=O)(=O)CCNC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736578064 944847432 /nfs/dbraw/zinc/84/74/32/944847432.db2.gz QTBJOFNXZSVUST-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CCS(=O)(=O)NCCNC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736666418 944865994 /nfs/dbraw/zinc/86/59/94/944865994.db2.gz ZMFKIUIGRUABAH-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CCS(=O)(=O)NCCNC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736666418 944865989 /nfs/dbraw/zinc/86/59/89/944865989.db2.gz ZMFKIUIGRUABAH-UHFFFAOYSA-N -1 3 382.406 -1.250 20 50 GAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000736784511 944891526 /nfs/dbraw/zinc/89/15/26/944891526.db2.gz SJSDGBSXRDASJK-GFCCVEGCSA-N -1 3 393.429 -1.253 20 50 GAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000736784511 944891517 /nfs/dbraw/zinc/89/15/17/944891517.db2.gz SJSDGBSXRDASJK-GFCCVEGCSA-N -1 3 393.429 -1.253 20 50 GAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000736784512 944891068 /nfs/dbraw/zinc/89/10/68/944891068.db2.gz SJSDGBSXRDASJK-LBPRGKRZSA-N -1 3 393.429 -1.253 20 50 GAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000736784512 944891062 /nfs/dbraw/zinc/89/10/62/944891062.db2.gz SJSDGBSXRDASJK-LBPRGKRZSA-N -1 3 393.429 -1.253 20 50 GAGDHM CN1CCO[C@H](CNC(=O)NNC(=O)COc2ccc(-c3nn[n-]n3)cc2)C1 ZINC000736867734 944902763 /nfs/dbraw/zinc/90/27/63/944902763.db2.gz MYWVPJCXTFUZPT-CYBMUJFWSA-N -1 3 390.404 -1.094 20 50 GAGDHM CN1CCO[C@@H](CNC(=O)NNC(=O)COc2ccc(-c3nn[n-]n3)cc2)C1 ZINC000736867736 944902946 /nfs/dbraw/zinc/90/29/46/944902946.db2.gz MYWVPJCXTFUZPT-ZDUSSCGKSA-N -1 3 390.404 -1.094 20 50 GAGDHM CN1CCO[C@H](CNC(=O)NNC(=O)COc2ccccc2-c2nn[n-]n2)C1 ZINC000736868178 944903496 /nfs/dbraw/zinc/90/34/96/944903496.db2.gz QIDKDJKBTCYGFO-LLVKDONJSA-N -1 3 390.404 -1.094 20 50 GAGDHM CN1CCO[C@H](CNC(=O)NNC(=O)COc2ccccc2-c2nnn[n-]2)C1 ZINC000736868178 944903488 /nfs/dbraw/zinc/90/34/88/944903488.db2.gz QIDKDJKBTCYGFO-LLVKDONJSA-N -1 3 390.404 -1.094 20 50 GAGDHM CN1CCO[C@@H](CNC(=O)NNC(=O)COc2ccccc2-c2nn[n-]n2)C1 ZINC000736868179 944903259 /nfs/dbraw/zinc/90/32/59/944903259.db2.gz QIDKDJKBTCYGFO-NSHDSACASA-N -1 3 390.404 -1.094 20 50 GAGDHM CN1CCO[C@@H](CNC(=O)NNC(=O)COc2ccccc2-c2nnn[n-]2)C1 ZINC000736868179 944903253 /nfs/dbraw/zinc/90/32/53/944903253.db2.gz QIDKDJKBTCYGFO-NSHDSACASA-N -1 3 390.404 -1.094 20 50 GAGDHM COCCCNC(=O)NNC(=O)CNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000736985430 944926026 /nfs/dbraw/zinc/92/60/26/944926026.db2.gz FPOMVNDOXYWHQX-UHFFFAOYSA-N -1 3 376.377 -1.037 20 50 GAGDHM COCCCNC(=O)NNC(=O)CNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000736985430 944926016 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CS(=O)(=O)CCNC(=O)NNC(=O)COc1ccccc1-c1nnn[n-]1 ZINC000737163484 944974259 /nfs/dbraw/zinc/97/42/59/944974259.db2.gz WFTKZRKVVLDPBG-UHFFFAOYSA-N -1 3 383.390 -1.380 20 50 GAGDHM CS(=O)(=O)N[C@@H]1CCN(C(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)C1 ZINC000737164881 944975243 /nfs/dbraw/zinc/97/52/43/944975243.db2.gz CRCCNTRFSZCNIN-LLVKDONJSA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@@H]1CCN(C(=O)NNC(=O)c2cccc(-c3nnn[n-]3)c2)C1 ZINC000737164881 944975240 /nfs/dbraw/zinc/97/52/40/944975240.db2.gz CRCCNTRFSZCNIN-LLVKDONJSA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@H]1CCN(C(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)C1 ZINC000737164883 944974487 /nfs/dbraw/zinc/97/44/87/944974487.db2.gz CRCCNTRFSZCNIN-NSHDSACASA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@H]1CCN(C(=O)NNC(=O)c2cccc(-c3nnn[n-]3)c2)C1 ZINC000737164883 944974477 /nfs/dbraw/zinc/97/44/77/944974477.db2.gz CRCCNTRFSZCNIN-NSHDSACASA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@@H]1CCN(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)cc2)C1 ZINC000737165743 944973870 /nfs/dbraw/zinc/97/38/70/944973870.db2.gz NDVFFPOGCCOUTI-LLVKDONJSA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@@H]1CCN(C(=O)NNC(=O)c2ccc(-c3nnn[n-]3)cc2)C1 ZINC000737165743 944973860 /nfs/dbraw/zinc/97/38/60/944973860.db2.gz NDVFFPOGCCOUTI-LLVKDONJSA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@H]1CCN(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)cc2)C1 ZINC000737165744 944974509 /nfs/dbraw/zinc/97/45/09/944974509.db2.gz NDVFFPOGCCOUTI-NSHDSACASA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)N[C@H]1CCN(C(=O)NNC(=O)c2ccc(-c3nnn[n-]3)cc2)C1 ZINC000737165744 944974503 /nfs/dbraw/zinc/97/45/03/944974503.db2.gz NDVFFPOGCCOUTI-NSHDSACASA-N -1 3 394.417 -1.155 20 50 GAGDHM CS(=O)(=O)NCCNC(=S)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000737168851 944975309 /nfs/dbraw/zinc/97/53/09/944975309.db2.gz LILRAOLSSBVHDJ-UHFFFAOYSA-N -1 3 384.447 -1.475 20 50 GAGDHM CS(=O)(=O)NCCNC(=S)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000737168851 944975303 /nfs/dbraw/zinc/97/53/03/944975303.db2.gz LILRAOLSSBVHDJ-UHFFFAOYSA-N -1 3 384.447 -1.475 20 50 GAGDHM CS(=O)(=O)NCCNC(=S)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000737169180 944974011 /nfs/dbraw/zinc/97/40/11/944974011.db2.gz OZWTUFYUUJFYSZ-UHFFFAOYSA-N -1 3 384.447 -1.475 20 50 GAGDHM CS(=O)(=O)NCCNC(=S)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000737169180 944974007 /nfs/dbraw/zinc/97/40/07/944974007.db2.gz OZWTUFYUUJFYSZ-UHFFFAOYSA-N -1 3 384.447 -1.475 20 50 GAGDHM Cn1cc(/C=C\C(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)c(=O)n(C)c1=O ZINC000737605971 945101798 /nfs/dbraw/zinc/10/17/98/945101798.db2.gz YFKWXWHEJMZSMM-SREVYHEPSA-N -1 3 396.367 -1.262 20 50 GAGDHM Cn1cc(/C=C/C(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)c(=O)n(C)c1=O ZINC000737605977 945101992 /nfs/dbraw/zinc/10/19/92/945101992.db2.gz YFKWXWHEJMZSMM-VOTSOKGWSA-N -1 3 396.367 -1.262 20 50 GAGDHM Cn1cc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000737609779 945101590 /nfs/dbraw/zinc/10/15/90/945101590.db2.gz JFRRUVORVQKNTB-UHFFFAOYSA-N -1 3 390.385 -1.073 20 50 GAGDHM 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