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)c1ccc(-c2nn[nH]n2)cc1 ZINC000823281398 607001139 /nfs/dbraw/zinc/00/11/39/607001139.db2.gz RQYFBPUTCKGNGH-UHFFFAOYSA-N 0 0 353.364 -1.322 20 50 FAGDRN O=C(NNS(=O)(=O)N1CCOCC1)c1cccc(-c2nn[nH]n2)c1 ZINC000823281563 607001383 /nfs/dbraw/zinc/00/13/83/607001383.db2.gz UZSHZRZMYHCIKA-UHFFFAOYSA-N 0 0 353.364 -1.322 20 50 FAGDRN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)[C@H]1CCNC(=O)C1 ZINC000823520890 607149733 /nfs/dbraw/zinc/14/97/33/607149733.db2.gz OQUJXHNIQOAJGQ-JTQLQIEISA-N 0 0 359.346 -1.081 20 50 FAGDRN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)[C@@H]1CCNC(=O)C1 ZINC000823520891 607149663 /nfs/dbraw/zinc/14/96/63/607149663.db2.gz OQUJXHNIQOAJGQ-SNVBAGLBSA-N 0 0 359.346 -1.081 20 50 FAGDRN O=C(CN1CCNC(=O)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823530278 599638009 /nfs/dbraw/zinc/63/80/09/599638009.db2.gz HPFZWJSKBPVVQK-UHFFFAOYSA-N 0 0 358.362 -1.550 20 50 FAGDRN O=C(CN1CCNC(=O)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823530484 599638043 /nfs/dbraw/zinc/63/80/43/599638043.db2.gz LQFBHGIUNUOKHC-UHFFFAOYSA-N 0 0 358.362 -1.550 20 50 FAGDRN O=C(CN1CCCNC(=O)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823536016 599638112 /nfs/dbraw/zinc/63/81/12/599638112.db2.gz PCBGIOQHGDPFED-UHFFFAOYSA-N 0 0 358.362 -1.550 20 50 FAGDRN O=C(CN1CCCNC(=O)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823536212 599638306 /nfs/dbraw/zinc/63/83/06/599638306.db2.gz WAGMWIUNRCEQMD-UHFFFAOYSA-N 0 0 358.362 -1.550 20 50 FAGDRN CC(=O)N1CCOC[C@@H]1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823980750 608120033 /nfs/dbraw/zinc/12/00/33/608120033.db2.gz HFAKPMDSCRUQMD-GFCCVEGCSA-N 0 0 359.346 -1.125 20 50 FAGDRN CC(=O)N1CCOC[C@H]1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823980751 608120182 /nfs/dbraw/zinc/12/01/82/608120182.db2.gz HFAKPMDSCRUQMD-LBPRGKRZSA-N 0 0 359.346 -1.125 20 50 FAGDRN CC(C)N(CC(N)=O)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824288478 607920388 /nfs/dbraw/zinc/92/03/88/607920388.db2.gz IDZYICSTJHHLTI-UHFFFAOYSA-N 0 0 360.378 -1.177 20 50 FAGDRN C[C@@H](NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)NN(C)C(N)=O ZINC000824632985 609394739 /nfs/dbraw/zinc/39/47/39/609394739.db2.gz GDDSDPDACCGOCQ-SSDOTTSWSA-N 0 0 368.379 -1.425 20 50 FAGDRN C[C@H](NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)NN(C)C(N)=O ZINC000824632986 609394645 /nfs/dbraw/zinc/39/46/45/609394645.db2.gz GDDSDPDACCGOCQ-ZETCQYMHSA-N 0 0 368.379 -1.425 20 50 FAGDRN C[C@@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)NN(C)C(N)=O ZINC000824641779 609394811 /nfs/dbraw/zinc/39/48/11/609394811.db2.gz YXSTYTVZKKCXGB-SSDOTTSWSA-N 0 0 368.379 -1.425 20 50 FAGDRN C[C@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)NN(C)C(N)=O ZINC000824641780 609394866 /nfs/dbraw/zinc/39/48/66/609394866.db2.gz YXSTYTVZKKCXGB-ZETCQYMHSA-N 0 0 368.379 -1.425 20 50 FAGDRN CC1(C)C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824783757 607922320 /nfs/dbraw/zinc/92/23/20/607922320.db2.gz JVHJLUOPZFVTGU-UHFFFAOYSA-N 0 0 372.389 -1.162 20 50 FAGDRN C[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824860860 607922090 /nfs/dbraw/zinc/92/20/90/607922090.db2.gz YMCDBDHFFJXLLK-SECBINFHSA-N 0 0 358.362 -1.552 20 50 FAGDRN C[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824860861 607922105 /nfs/dbraw/zinc/92/21/05/607922105.db2.gz YMCDBDHFFJXLLK-VIFPVBQESA-N 0 0 358.362 -1.552 20 50 FAGDRN C[C@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824865385 608041324 /nfs/dbraw/zinc/04/13/24/608041324.db2.gz IEJVNAZFMSGUCX-JTQLQIEISA-N 0 0 372.389 -1.162 20 50 FAGDRN C[C@@H]1CC(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824865387 608041169 /nfs/dbraw/zinc/04/11/69/608041169.db2.gz IEJVNAZFMSGUCX-SNVBAGLBSA-N 0 0 372.389 -1.162 20 50 FAGDRN CC[C@@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825176529 607923767 /nfs/dbraw/zinc/92/37/67/607923767.db2.gz WUIBHIJGZVHGTE-GFCCVEGCSA-N 0 0 372.389 -1.162 20 50 FAGDRN CC[C@H]1C(=O)NCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825176530 607923607 /nfs/dbraw/zinc/92/36/07/607923607.db2.gz WUIBHIJGZVHGTE-LBPRGKRZSA-N 0 0 372.389 -1.162 20 50 FAGDRN CCN(CC(=O)NC)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825394628 607921354 /nfs/dbraw/zinc/92/13/54/607921354.db2.gz GCDFVRMRTPGEOV-UHFFFAOYSA-N 0 0 360.378 -1.304 20 50 FAGDRN CCN(CC(=O)NC)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825395314 608154378 /nfs/dbraw/zinc/15/43/78/608154378.db2.gz NSAVCHODETZJHJ-UHFFFAOYSA-N 0 0 360.378 -1.304 20 50 FAGDRN CCS(=O)(=O)NCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825663076 607981479 /nfs/dbraw/zinc/98/14/79/607981479.db2.gz HVTYOHOUKOXFRP-UHFFFAOYSA-N 0 0 353.364 -1.433 20 50 FAGDRN CCS(=O)(=O)NCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825663091 607980257 /nfs/dbraw/zinc/98/02/57/607980257.db2.gz ILNOANIOVUGNPT-UHFFFAOYSA-N 0 0 353.364 -1.433 20 50 FAGDRN CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC(=O)NC1CC1 ZINC000825892221 607920870 /nfs/dbraw/zinc/92/08/70/607920870.db2.gz IAIMZSDGFMPXSA-UHFFFAOYSA-N 0 0 372.389 -1.162 20 50 FAGDRN CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H]1CCNC1=O ZINC000825892582 607993611 /nfs/dbraw/zinc/99/36/11/607993611.db2.gz PMJZGAKHVCJSLG-LLVKDONJSA-N 0 0 358.362 -1.552 20 50 FAGDRN CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CCNC1=O ZINC000825892583 607993424 /nfs/dbraw/zinc/99/34/24/607993424.db2.gz PMJZGAKHVCJSLG-NSHDSACASA-N 0 0 358.362 -1.552 20 50 FAGDRN CN(CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCNC1=O ZINC000825892613 607993036 /nfs/dbraw/zinc/99/30/36/607993036.db2.gz QDJMPUGEADMUSY-LLVKDONJSA-N 0 0 358.362 -1.552 20 50 FAGDRN CN(CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[C@H]1CCNC1=O ZINC000825892614 607992727 /nfs/dbraw/zinc/99/27/27/607992727.db2.gz QDJMPUGEADMUSY-NSHDSACASA-N 0 0 358.362 -1.552 20 50 FAGDRN CN(CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC(=O)NC1CC1 ZINC000825892679 608123632 /nfs/dbraw/zinc/12/36/32/608123632.db2.gz SAINLJGKGVTAMD-UHFFFAOYSA-N 0 0 372.389 -1.162 20 50 FAGDRN CN(CCCc1[nH]nc(N)c1-c1nn[nH]n1)CC(=O)NNC(=O)C1CC1 ZINC000825933277 608035927 /nfs/dbraw/zinc/03/59/27/608035927.db2.gz AKMUTFBXUPVSTE-UHFFFAOYSA-N 0 0 362.398 -1.406 20 50 FAGDRN CN(NC(=O)CS(=O)(=O)Cc1ccc(-c2nn[nH]n2)cc1)C(N)=O ZINC000826003992 608873754 /nfs/dbraw/zinc/87/37/54/608873754.db2.gz DDMBTJCCZCGUJR-UHFFFAOYSA-N 0 0 353.364 -1.177 20 50 FAGDRN CNC(=O)[C@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826060485 607921829 /nfs/dbraw/zinc/92/18/29/607921829.db2.gz NGBUGVJVHVLXBA-GFCCVEGCSA-N 0 0 372.389 -1.162 20 50 FAGDRN CNC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826060486 607921797 /nfs/dbraw/zinc/92/17/97/607921797.db2.gz NGBUGVJVHVLXBA-LBPRGKRZSA-N 0 0 372.389 -1.162 20 50 FAGDRN CNC(=O)[C@H]1CN(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCO1 ZINC000826060888 609403899 /nfs/dbraw/zinc/40/38/99/609403899.db2.gz VQSOULLWDPRIHS-LLVKDONJSA-N 0 0 374.361 -1.332 20 50 FAGDRN CNC(=O)[C@@H]1CN(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCO1 ZINC000826060889 609403957 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FAGDRN Cn1cnc(CNC(=O)NNC(=O)COc2ccccc2-c2nn[nH]n2)n1 ZINC000826364922 608621007 /nfs/dbraw/zinc/62/10/07/608621007.db2.gz ROJMGCDIDBABNV-UHFFFAOYSA-N 0 0 372.349 -1.095 20 50 FAGDRN Cn1cnc(CNC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826364954 608620605 /nfs/dbraw/zinc/62/06/05/608620605.db2.gz UGESVWQJODGMPP-UHFFFAOYSA-N 0 0 372.349 -1.095 20 50 FAGDRN Cn1cnn(CC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)c1=O ZINC000826365253 609408996 /nfs/dbraw/zinc/40/89/96/609408996.db2.gz GUSJLKMXBZTVAF-UHFFFAOYSA-N 0 0 373.333 -2.012 20 50 FAGDRN N#C[C@@H]1COCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826380826 607925533 /nfs/dbraw/zinc/92/55/33/607925533.db2.gz NRHHHLUKTLBNCZ-GFCCVEGCSA-N 0 0 356.346 -1.148 20 50 FAGDRN N#C[C@H]1COCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826380827 607925647 /nfs/dbraw/zinc/92/56/47/607925647.db2.gz NRHHHLUKTLBNCZ-LBPRGKRZSA-N 0 0 356.346 -1.148 20 50 FAGDRN NC(=O)[C@H]1COCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826389695 608807660 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