smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNS(=O)(=O)N1CCOCC1)c1cccc(-c2nn[n-]n2)c1 ZINC000823281563 607001385 /nfs/dbraw/zinc/00/13/85/607001385.db2.gz UZSHZRZMYHCIKA-UHFFFAOYSA-N -1 3 353.364 -1.322 20 50 FAGDHM O=C(COc1ccc(-c2nn[n-]n2)cc1)NNC(=O)[C@H]1CCNC(=O)C1 ZINC000823520890 607149734 /nfs/dbraw/zinc/14/97/34/607149734.db2.gz OQUJXHNIQOAJGQ-JTQLQIEISA-N -1 3 359.346 -1.081 20 50 FAGDHM O=C(COc1ccc(-c2nn[n-]n2)cc1)NNC(=O)[C@@H]1CCNC(=O)C1 ZINC000823520891 607149664 /nfs/dbraw/zinc/14/96/64/607149664.db2.gz OQUJXHNIQOAJGQ-SNVBAGLBSA-N -1 3 359.346 -1.081 20 50 FAGDHM O=C(CN1CCNC(=O)CC1)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000823530278 599638011 /nfs/dbraw/zinc/63/80/11/599638011.db2.gz HPFZWJSKBPVVQK-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCNC(=O)CC1)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000823530278 599638010 /nfs/dbraw/zinc/63/80/10/599638010.db2.gz HPFZWJSKBPVVQK-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCNC(=O)CC1)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823530484 599638045 /nfs/dbraw/zinc/63/80/45/599638045.db2.gz LQFBHGIUNUOKHC-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCNC(=O)CC1)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823530484 599638044 /nfs/dbraw/zinc/63/80/44/599638044.db2.gz LQFBHGIUNUOKHC-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCCNC(=O)C1)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000823536016 599638114 /nfs/dbraw/zinc/63/81/14/599638114.db2.gz PCBGIOQHGDPFED-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCCNC(=O)C1)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000823536016 599638113 /nfs/dbraw/zinc/63/81/13/599638113.db2.gz PCBGIOQHGDPFED-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCCNC(=O)C1)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823536212 599638308 /nfs/dbraw/zinc/63/83/08/599638308.db2.gz WAGMWIUNRCEQMD-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM O=C(CN1CCCNC(=O)C1)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823536212 599638307 /nfs/dbraw/zinc/63/83/07/599638307.db2.gz WAGMWIUNRCEQMD-UHFFFAOYSA-N -1 3 358.362 -1.550 20 50 FAGDHM CC(=O)N1CCOC[C@@H]1C(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823980750 608120035 /nfs/dbraw/zinc/12/00/35/608120035.db2.gz HFAKPMDSCRUQMD-GFCCVEGCSA-N -1 3 359.346 -1.125 20 50 FAGDHM CC(=O)N1CCOC[C@@H]1C(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823980750 608120034 /nfs/dbraw/zinc/12/00/34/608120034.db2.gz HFAKPMDSCRUQMD-GFCCVEGCSA-N -1 3 359.346 -1.125 20 50 FAGDHM CC(=O)N1CCOC[C@H]1C(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823980751 608120184 /nfs/dbraw/zinc/12/01/84/608120184.db2.gz HFAKPMDSCRUQMD-LBPRGKRZSA-N -1 3 359.346 -1.125 20 50 FAGDHM CC(=O)N1CCOC[C@H]1C(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823980751 608120183 /nfs/dbraw/zinc/12/01/83/608120183.db2.gz HFAKPMDSCRUQMD-LBPRGKRZSA-N -1 3 359.346 -1.125 20 50 FAGDHM CC(C)N(CC(N)=O)CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824288478 607920390 /nfs/dbraw/zinc/92/03/90/607920390.db2.gz IDZYICSTJHHLTI-UHFFFAOYSA-N -1 3 360.378 -1.177 20 50 FAGDHM CC(C)N(CC(N)=O)CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824288478 607920389 /nfs/dbraw/zinc/92/03/89/607920389.db2.gz IDZYICSTJHHLTI-UHFFFAOYSA-N -1 3 360.378 -1.177 20 50 FAGDHM C[C@@H](NS(=O)(=O)c1ccc(-c2nn[n-]n2)cc1)C(=O)NN(C)C(N)=O ZINC000824632985 609394742 /nfs/dbraw/zinc/39/47/42/609394742.db2.gz GDDSDPDACCGOCQ-SSDOTTSWSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@@H](NS(=O)(=O)c1ccc(-c2nnn[n-]2)cc1)C(=O)NN(C)C(N)=O ZINC000824632985 609394740 /nfs/dbraw/zinc/39/47/40/609394740.db2.gz GDDSDPDACCGOCQ-SSDOTTSWSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@H](NS(=O)(=O)c1ccc(-c2nn[n-]n2)cc1)C(=O)NN(C)C(N)=O ZINC000824632986 609394648 /nfs/dbraw/zinc/39/46/48/609394648.db2.gz GDDSDPDACCGOCQ-ZETCQYMHSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@H](NS(=O)(=O)c1ccc(-c2nnn[n-]2)cc1)C(=O)NN(C)C(N)=O ZINC000824632986 609394647 /nfs/dbraw/zinc/39/46/47/609394647.db2.gz GDDSDPDACCGOCQ-ZETCQYMHSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@@H](NS(=O)(=O)c1cccc(-c2nn[n-]n2)c1)C(=O)NN(C)C(N)=O ZINC000824641779 609394816 /nfs/dbraw/zinc/39/48/16/609394816.db2.gz YXSTYTVZKKCXGB-SSDOTTSWSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@@H](NS(=O)(=O)c1cccc(-c2nnn[n-]2)c1)C(=O)NN(C)C(N)=O ZINC000824641779 609394814 /nfs/dbraw/zinc/39/48/14/609394814.db2.gz YXSTYTVZKKCXGB-SSDOTTSWSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@H](NS(=O)(=O)c1cccc(-c2nn[n-]n2)c1)C(=O)NN(C)C(N)=O ZINC000824641780 609394872 /nfs/dbraw/zinc/39/48/72/609394872.db2.gz YXSTYTVZKKCXGB-ZETCQYMHSA-N -1 3 368.379 -1.425 20 50 FAGDHM C[C@H](NS(=O)(=O)c1cccc(-c2nnn[n-]2)c1)C(=O)NN(C)C(N)=O ZINC000824641780 609394869 /nfs/dbraw/zinc/39/48/69/609394869.db2.gz YXSTYTVZKKCXGB-ZETCQYMHSA-N -1 3 368.379 -1.425 20 50 FAGDHM CC1(C)C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824783757 607922322 /nfs/dbraw/zinc/92/23/22/607922322.db2.gz JVHJLUOPZFVTGU-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM CC1(C)C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824783757 607922321 /nfs/dbraw/zinc/92/23/21/607922321.db2.gz JVHJLUOPZFVTGU-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM C[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824860860 607922092 /nfs/dbraw/zinc/92/20/92/607922092.db2.gz YMCDBDHFFJXLLK-SECBINFHSA-N -1 3 358.362 -1.552 20 50 FAGDHM C[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824860860 607922091 /nfs/dbraw/zinc/92/20/91/607922091.db2.gz YMCDBDHFFJXLLK-SECBINFHSA-N -1 3 358.362 -1.552 20 50 FAGDHM C[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824860861 607922107 /nfs/dbraw/zinc/92/21/07/607922107.db2.gz YMCDBDHFFJXLLK-VIFPVBQESA-N -1 3 358.362 -1.552 20 50 FAGDHM C[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824860861 607922106 /nfs/dbraw/zinc/92/21/06/607922106.db2.gz YMCDBDHFFJXLLK-VIFPVBQESA-N -1 3 358.362 -1.552 20 50 FAGDHM C[C@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824865385 608041326 /nfs/dbraw/zinc/04/13/26/608041326.db2.gz IEJVNAZFMSGUCX-JTQLQIEISA-N -1 3 372.389 -1.162 20 50 FAGDHM C[C@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824865385 608041325 /nfs/dbraw/zinc/04/13/25/608041325.db2.gz IEJVNAZFMSGUCX-JTQLQIEISA-N -1 3 372.389 -1.162 20 50 FAGDHM C[C@@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824865387 608041171 /nfs/dbraw/zinc/04/11/71/608041171.db2.gz IEJVNAZFMSGUCX-SNVBAGLBSA-N -1 3 372.389 -1.162 20 50 FAGDHM C[C@@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824865387 608041170 /nfs/dbraw/zinc/04/11/70/608041170.db2.gz IEJVNAZFMSGUCX-SNVBAGLBSA-N -1 3 372.389 -1.162 20 50 FAGDHM CCC(=O)NNC(=O)[C@@H](C)N(C)CCCc1[nH]nc(N)c1-c1nnn[n-]1 ZINC000825034138 608035251 /nfs/dbraw/zinc/03/52/51/608035251.db2.gz DSRFMPTYYSKWRF-MRVPVSSYSA-N -1 3 364.414 -1.018 20 50 FAGDHM CCC(=O)NNC(=O)[C@H](C)N(C)CCCc1[nH]nc(N)c1-c1nnn[n-]1 ZINC000825034139 608035372 /nfs/dbraw/zinc/03/53/72/608035372.db2.gz DSRFMPTYYSKWRF-QMMMGPOBSA-N -1 3 364.414 -1.018 20 50 FAGDHM CC[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000825176529 607923769 /nfs/dbraw/zinc/92/37/69/607923769.db2.gz WUIBHIJGZVHGTE-GFCCVEGCSA-N -1 3 372.389 -1.162 20 50 FAGDHM CC[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000825176529 607923768 /nfs/dbraw/zinc/92/37/68/607923768.db2.gz WUIBHIJGZVHGTE-GFCCVEGCSA-N -1 3 372.389 -1.162 20 50 FAGDHM CC[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000825176530 607923609 /nfs/dbraw/zinc/92/36/09/607923609.db2.gz WUIBHIJGZVHGTE-LBPRGKRZSA-N -1 3 372.389 -1.162 20 50 FAGDHM CC[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000825176530 607923608 /nfs/dbraw/zinc/92/36/08/607923608.db2.gz WUIBHIJGZVHGTE-LBPRGKRZSA-N -1 3 372.389 -1.162 20 50 FAGDHM CCN(CC(=O)NC)CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000825394628 607921356 /nfs/dbraw/zinc/92/13/56/607921356.db2.gz GCDFVRMRTPGEOV-UHFFFAOYSA-N -1 3 360.378 -1.304 20 50 FAGDHM CCN(CC(=O)NC)CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000825394628 607921355 /nfs/dbraw/zinc/92/13/55/607921355.db2.gz GCDFVRMRTPGEOV-UHFFFAOYSA-N -1 3 360.378 -1.304 20 50 FAGDHM CCN(CC(=O)NC)CC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000825395314 608154380 /nfs/dbraw/zinc/15/43/80/608154380.db2.gz NSAVCHODETZJHJ-UHFFFAOYSA-N -1 3 360.378 -1.304 20 50 FAGDHM CCN(CC(=O)NC)CC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000825395314 608154379 /nfs/dbraw/zinc/15/43/79/608154379.db2.gz NSAVCHODETZJHJ-UHFFFAOYSA-N -1 3 360.378 -1.304 20 50 FAGDHM CCS(=O)(=O)NCC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000825663076 607981481 /nfs/dbraw/zinc/98/14/81/607981481.db2.gz HVTYOHOUKOXFRP-UHFFFAOYSA-N -1 3 353.364 -1.433 20 50 FAGDHM CCS(=O)(=O)NCC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000825663076 607981480 /nfs/dbraw/zinc/98/14/80/607981480.db2.gz HVTYOHOUKOXFRP-UHFFFAOYSA-N -1 3 353.364 -1.433 20 50 FAGDHM CCS(=O)(=O)NCC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000825663091 607980259 /nfs/dbraw/zinc/98/02/59/607980259.db2.gz ILNOANIOVUGNPT-UHFFFAOYSA-N -1 3 353.364 -1.433 20 50 FAGDHM CCS(=O)(=O)NCC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000825663091 607980258 /nfs/dbraw/zinc/98/02/58/607980258.db2.gz ILNOANIOVUGNPT-UHFFFAOYSA-N -1 3 353.364 -1.433 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)CC(=O)NC1CC1 ZINC000825892221 607920872 /nfs/dbraw/zinc/92/08/72/607920872.db2.gz IAIMZSDGFMPXSA-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)CC(=O)NC1CC1 ZINC000825892221 607920871 /nfs/dbraw/zinc/92/08/71/607920871.db2.gz IAIMZSDGFMPXSA-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)[C@@H]1CCNC1=O ZINC000825892582 607993613 /nfs/dbraw/zinc/99/36/13/607993613.db2.gz PMJZGAKHVCJSLG-LLVKDONJSA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)[C@@H]1CCNC1=O ZINC000825892582 607993612 /nfs/dbraw/zinc/99/36/12/607993612.db2.gz PMJZGAKHVCJSLG-LLVKDONJSA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)[C@H]1CCNC1=O ZINC000825892583 607993426 /nfs/dbraw/zinc/99/34/26/607993426.db2.gz PMJZGAKHVCJSLG-NSHDSACASA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)[C@H]1CCNC1=O ZINC000825892583 607993425 /nfs/dbraw/zinc/99/34/25/607993425.db2.gz PMJZGAKHVCJSLG-NSHDSACASA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1)[C@@H]1CCNC1=O ZINC000825892613 607993038 /nfs/dbraw/zinc/99/30/38/607993038.db2.gz QDJMPUGEADMUSY-LLVKDONJSA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1)[C@@H]1CCNC1=O ZINC000825892613 607993037 /nfs/dbraw/zinc/99/30/37/607993037.db2.gz QDJMPUGEADMUSY-LLVKDONJSA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1)[C@H]1CCNC1=O ZINC000825892614 607992729 /nfs/dbraw/zinc/99/27/29/607992729.db2.gz QDJMPUGEADMUSY-NSHDSACASA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1)[C@H]1CCNC1=O ZINC000825892614 607992728 /nfs/dbraw/zinc/99/27/28/607992728.db2.gz QDJMPUGEADMUSY-NSHDSACASA-N -1 3 358.362 -1.552 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1)CC(=O)NC1CC1 ZINC000825892679 608123634 /nfs/dbraw/zinc/12/36/34/608123634.db2.gz SAINLJGKGVTAMD-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM CN(CC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1)CC(=O)NC1CC1 ZINC000825892679 608123633 /nfs/dbraw/zinc/12/36/33/608123633.db2.gz SAINLJGKGVTAMD-UHFFFAOYSA-N -1 3 372.389 -1.162 20 50 FAGDHM CN(CCCc1[nH]nc(N)c1-c1nnn[n-]1)CC(=O)NNC(=O)C1CC1 ZINC000825933277 608035930 /nfs/dbraw/zinc/03/59/30/608035930.db2.gz AKMUTFBXUPVSTE-UHFFFAOYSA-N -1 3 362.398 -1.406 20 50 FAGDHM CNC(=O)[C@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826060485 607921831 /nfs/dbraw/zinc/92/18/31/607921831.db2.gz NGBUGVJVHVLXBA-GFCCVEGCSA-N -1 3 372.389 -1.162 20 50 FAGDHM CNC(=O)[C@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826060485 607921830 /nfs/dbraw/zinc/92/18/30/607921830.db2.gz NGBUGVJVHVLXBA-GFCCVEGCSA-N -1 3 372.389 -1.162 20 50 FAGDHM CNC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826060486 607921799 /nfs/dbraw/zinc/92/17/99/607921799.db2.gz NGBUGVJVHVLXBA-LBPRGKRZSA-N -1 3 372.389 -1.162 20 50 FAGDHM CNC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826060486 607921798 /nfs/dbraw/zinc/92/17/98/607921798.db2.gz NGBUGVJVHVLXBA-LBPRGKRZSA-N -1 3 372.389 -1.162 20 50 FAGDHM CNC(=O)[C@H]1CN(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)cc2)CCO1 ZINC000826060888 609403903 /nfs/dbraw/zinc/40/39/03/609403903.db2.gz VQSOULLWDPRIHS-LLVKDONJSA-N -1 3 374.361 -1.332 20 50 FAGDHM CNC(=O)[C@H]1CN(C(=O)NNC(=O)c2ccc(-c3nnn[n-]3)cc2)CCO1 ZINC000826060888 609403901 /nfs/dbraw/zinc/40/39/01/609403901.db2.gz VQSOULLWDPRIHS-LLVKDONJSA-N -1 3 374.361 -1.332 20 50 FAGDHM CNC(=O)[C@@H]1CN(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)cc2)CCO1 ZINC000826060889 609403960 /nfs/dbraw/zinc/40/39/60/609403960.db2.gz VQSOULLWDPRIHS-NSHDSACASA-N -1 3 374.361 -1.332 20 50 FAGDHM CNC(=O)[C@@H]1CN(C(=O)NNC(=O)c2ccc(-c3nnn[n-]3)cc2)CCO1 ZINC000826060889 609403959 /nfs/dbraw/zinc/40/39/59/609403959.db2.gz 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