smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1NC(=O)CC1S/C(=N\N=C\c2ccc(C)o2)NC1=O ZINC000002955978 524601436 /nfs/dbraw/zinc/60/14/36/524601436.db2.gz DGABPRXXXIVIGC-GDXCHIGESA-N 0 2 386.433 2.547 50 30 GFEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\c2ccc(C)o2)NC1=O ZINC000002955978 524601458 /nfs/dbraw/zinc/60/14/58/524601458.db2.gz DGABPRXXXIVIGC-GDXCHIGESA-N 0 2 386.433 2.547 50 30 GFEALN COc1ccc(OC)c(NC(=O)CC2S/C(=N\Cc3ccccc3)NC2=O)c1 ZINC000006008628 524854001 /nfs/dbraw/zinc/85/40/01/524854001.db2.gz XKPAKBDDTWAPIN-KRWDZBQOSA-N 0 2 399.472 2.820 50 30 GFEALN COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\Cc3ccccc3)NC2=O)c1 ZINC000006008628 524854005 /nfs/dbraw/zinc/85/40/05/524854005.db2.gz XKPAKBDDTWAPIN-KRWDZBQOSA-N 0 2 399.472 2.820 50 30 GFEALN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCO)C1=O)NCc1ccccc1 ZINC000017084582 527144857 /nfs/dbraw/zinc/14/48/57/527144857.db2.gz QSJCGBFPGJSNSV-MLSMKVKPSA-N 0 2 397.500 2.707 50 30 GFEALN O=C(CC1S/C(=N/c2ccccc2)N(CCCO)C1=O)NCc1ccccc1 ZINC000017084582 527144862 /nfs/dbraw/zinc/14/48/62/527144862.db2.gz QSJCGBFPGJSNSV-MLSMKVKPSA-N 0 2 397.500 2.707 50 30 GFEALN CC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006671579 204191145 /nfs/dbraw/zinc/19/11/45/204191145.db2.gz DUDJCSUNVPSLLX-UFBFGSQYSA-N 0 2 384.845 2.963 50 30 GFEALN CC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006671579 204191150 /nfs/dbraw/zinc/19/11/50/204191150.db2.gz DUDJCSUNVPSLLX-UFBFGSQYSA-N 0 2 384.845 2.963 50 30 GFEALN CCCN(CC(=O)Nc1ccc(C#N)cc1)Cc1nc(=O)c2sccc2[nH]1 ZINC000010088323 221096306 /nfs/dbraw/zinc/09/63/06/221096306.db2.gz HISRFAQKJGSRHN-UHFFFAOYSA-N 0 2 381.461 2.707 50 30 GFEALN COC(=O)c1ccccc1-c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)o1 ZINC000033477527 522256210 /nfs/dbraw/zinc/25/62/10/522256210.db2.gz LTSDOBZYWQZYQB-GXVATQTDSA-N 0 2 380.352 2.961 50 30 GFEALN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1 ZINC000017077378 522428286 /nfs/dbraw/zinc/42/82/86/522428286.db2.gz FFBPYHUCBRYZDL-ZNCULLJESA-N 0 2 378.450 2.870 50 30 GFEALN COc1ccccc1C/N=C1/NC(=O)C(CC(=O)Nc2ccccc2F)S1 ZINC000003539476 524368107 /nfs/dbraw/zinc/36/81/07/524368107.db2.gz WXFZRZIFJZLLII-INIZCTEOSA-N 0 2 387.436 2.951 50 30 GFEALN COc1ccccc1C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2F)S1 ZINC000003539476 524368114 /nfs/dbraw/zinc/36/81/14/524368114.db2.gz WXFZRZIFJZLLII-INIZCTEOSA-N 0 2 387.436 2.951 50 30 GFEALN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)c(OC)c1 ZINC000012420040 524523513 /nfs/dbraw/zinc/52/35/13/524523513.db2.gz QXHPMWQIVLUHNI-MRXNPFEDSA-N 0 2 385.445 2.952 50 30 GFEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)c(OC)c1 ZINC000012420040 524523523 /nfs/dbraw/zinc/52/35/23/524523523.db2.gz QXHPMWQIVLUHNI-MRXNPFEDSA-N 0 2 385.445 2.952 50 30 GFEALN Cn1c(O)c(C(=Nc2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O ZINC000102650255 527077078 /nfs/dbraw/zinc/07/70/78/527077078.db2.gz JIYYKGZDYKUWIW-FXBPSFAMSA-N 0 2 381.457 2.801 50 30 GFEALN Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O ZINC000102650255 527077086 /nfs/dbraw/zinc/07/70/86/527077086.db2.gz JIYYKGZDYKUWIW-FXBPSFAMSA-N 0 2 381.457 2.801 50 30 GFEALN C=CCn1c(=O)c2ccc(C(=O)Nn3cnc4ccccc43)cc2[nH]c1=S ZINC000028813885 570310086 /nfs/dbraw/zinc/31/00/86/570310086.db2.gz UWBNYURPCWSXGK-UHFFFAOYSA-N 0 2 377.429 2.605 50 30 GFEALN COCC/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000006008275 570667480 /nfs/dbraw/zinc/66/74/80/570667480.db2.gz MXFKQVYBEWITEP-LLVKDONJSA-N 0 2 376.265 2.556 50 30 GFEALN COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000006008275 570667484 /nfs/dbraw/zinc/66/74/84/570667484.db2.gz MXFKQVYBEWITEP-LLVKDONJSA-N 0 2 376.265 2.556 50 30 GFEALN CCOc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000004739288 204072202 /nfs/dbraw/zinc/07/22/02/204072202.db2.gz OQHNGIYREJNZLD-NGZBARDMSA-N 0 2 381.388 2.695 50 30 GFEALN Oc1c(Br)cc(C=Nn2cn[nH]c2=S)c(O)c1Br ZINC000005459265 204133592 /nfs/dbraw/zinc/13/35/92/204133592.db2.gz LQYMLHDJUGHEAH-XNJYKOPJSA-N 0 2 394.048 2.759 50 30 GFEALN COC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1N1CCOCC1 ZINC000102414108 521798047 /nfs/dbraw/zinc/79/80/47/521798047.db2.gz KXJYFGCVVLCHOI-UDWIEESQSA-N 0 2 385.376 2.674 50 30 GFEALN Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/O ZINC000105409263 524295474 /nfs/dbraw/zinc/29/54/74/524295474.db2.gz NERIONMEOKLERJ-UBJVEFMGSA-N 0 2 379.416 2.879 50 30 GFEALN Cc1ccc(NC(=O)CC2S/C(=N\C[C@@H]3CCCO3)NC2=O)cc1Cl ZINC000006205915 525090163 /nfs/dbraw/zinc/09/01/63/525090163.db2.gz GGAIOKMJCWKIAR-JSGCOSHPSA-N 0 2 381.885 2.744 50 30 GFEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\C[C@@H]3CCCO3)NC2=O)cc1Cl ZINC000006205915 525090176 /nfs/dbraw/zinc/09/01/76/525090176.db2.gz GGAIOKMJCWKIAR-JSGCOSHPSA-N 0 2 381.885 2.744 50 30 GFEALN N#C[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21 ZINC000019961512 526498899 /nfs/dbraw/zinc/49/88/99/526498899.db2.gz WNEHHMOJUQDMSC-DLBZAZTESA-N 0 2 385.427 2.747 50 30 GFEALN N#CC1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21 ZINC000019961512 526498908 /nfs/dbraw/zinc/49/89/08/526498908.db2.gz WNEHHMOJUQDMSC-DLBZAZTESA-N 0 2 385.427 2.747 50 30 GFEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000005480786 551097331 /nfs/dbraw/zinc/09/73/31/551097331.db2.gz QAITUQGBMNUFPE-NSHDSACASA-N 0 2 383.271 2.761 50 30 GFEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000005480786 551097337 /nfs/dbraw/zinc/09/73/37/551097337.db2.gz QAITUQGBMNUFPE-NSHDSACASA-N 0 2 383.271 2.761 50 30 GFEALN CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC ZINC000100865892 570777776 /nfs/dbraw/zinc/77/77/76/570777776.db2.gz IYEGPQJGKMWXLX-SHYALIGYSA-N 0 2 397.522 2.820 50 30 GFEALN CC/N=C1/S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC ZINC000100865892 570777787 /nfs/dbraw/zinc/77/77/87/570777787.db2.gz IYEGPQJGKMWXLX-SHYALIGYSA-N 0 2 397.522 2.820 50 30 GFEALN O=c1[nH][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1O)C1=C(N2)c2ccccc2C1=O ZINC000018196154 570808561 /nfs/dbraw/zinc/80/85/61/570808561.db2.gz ITXAVFRSYYOQLQ-CYBMUJFWSA-N 0 2 376.328 2.894 50 30 GFEALN COCCC(=O)N1CC[C@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000097086858 570890542 /nfs/dbraw/zinc/89/05/42/570890542.db2.gz SMZDUYKMERUSAB-HSZRJFAPSA-N 0 2 392.503 2.808 50 30 GFEALN COc1ccccc1C/N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1 ZINC000021861988 524367568 /nfs/dbraw/zinc/36/75/68/524367568.db2.gz LOUPVYBRCHGEIL-MRXNPFEDSA-N 0 2 387.436 2.951 50 30 GFEALN COc1ccccc1C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 ZINC000021861988 524367576 /nfs/dbraw/zinc/36/75/76/524367576.db2.gz LOUPVYBRCHGEIL-MRXNPFEDSA-N 0 2 387.436 2.951 50 30 GFEALN CSc1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961585 526078035 /nfs/dbraw/zinc/07/80/35/526078035.db2.gz QGXZLZXFZGCOAU-HUUCEWRRSA-N 0 2 395.488 2.706 50 30 GFEALN CSc1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961585 526078042 /nfs/dbraw/zinc/07/80/42/526078042.db2.gz QGXZLZXFZGCOAU-HUUCEWRRSA-N 0 2 395.488 2.706 50 30 GFEALN Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/O ZINC000105409259 570305106 /nfs/dbraw/zinc/30/51/06/570305106.db2.gz NERIONMEOKLERJ-WSRQSJKRSA-N 0 2 379.416 2.879 50 30 GFEALN Nn1cnnc1NN=CC1=CC(=[NH+][N-]c2nonc2-c2ccccc2)C=CC1=O ZINC000252606820 570419598 /nfs/dbraw/zinc/41/95/98/570419598.db2.gz GVTFQARGQBUOGG-UHFFFAOYSA-N 0 2 390.367 2.609 50 30 GFEALN CCn1c2ccccc2nc1C(C#N)c1c(Cl)c(=O)n(CC)nc1[N+](=O)[O-] ZINC000015634837 570899939 /nfs/dbraw/zinc/89/99/39/570899939.db2.gz JYIODCSWFVHREF-JTQLQIEISA-N 0 2 386.799 2.850 50 30 GFEALN CCn1c2ccccc2nc1[C@@H](C#N)c1c(Cl)c(=O)n(CC)nc1[N+](=O)[O-] ZINC000015634837 570899943 /nfs/dbraw/zinc/89/99/43/570899943.db2.gz JYIODCSWFVHREF-JTQLQIEISA-N 0 2 386.799 2.850 50 30 GFEALN CC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000003539499 204012850 /nfs/dbraw/zinc/01/28/50/204012850.db2.gz DUDJCSUNVPSLLX-QPUJVOFHSA-N 0 2 384.845 2.963 50 30 GFEALN CC[C@H](C)/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000003539499 204012853 /nfs/dbraw/zinc/01/28/53/204012853.db2.gz DUDJCSUNVPSLLX-QPUJVOFHSA-N 0 2 384.845 2.963 50 30 GFEALN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1C ZINC000004738551 204070781 /nfs/dbraw/zinc/07/07/81/204070781.db2.gz DTCIYANKKRCXLI-WPZNHYQYSA-N 0 2 397.362 2.522 50 30 GFEALN CCOc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2O)cc1 ZINC000009087193 204298825 /nfs/dbraw/zinc/29/88/25/204298825.db2.gz KRBSQFBPWSLJBD-JLHYYAGUSA-N 0 2 378.384 2.526 50 30 GFEALN N#Cc1nc2nc(SCC(=O)c3ccc(Br)cc3)nc(N)c2[nH]1 ZINC000012322713 204397429 /nfs/dbraw/zinc/39/74/29/204397429.db2.gz ZKKIGZLLZHUGSK-UHFFFAOYSA-N 0 2 389.238 2.544 50 30 GFEALN Cc1ccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000067320961 136164667 /nfs/dbraw/zinc/16/46/67/136164667.db2.gz LXTSFNMUXWFSTM-HOTGVXAUSA-N 0 2 377.448 2.538 50 30 GFEALN Cc1ccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000067320961 136164668 /nfs/dbraw/zinc/16/46/68/136164668.db2.gz LXTSFNMUXWFSTM-HOTGVXAUSA-N 0 2 377.448 2.538 50 30 GFEALN COCCN1C(=O)C(=O)C(C(=O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009271038 523796622 /nfs/dbraw/zinc/79/66/22/523796622.db2.gz WVBQBLWUHWEOAY-MRXNPFEDSA-N 0 2 389.429 2.687 50 30 GFEALN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O ZINC000018195935 570808612 /nfs/dbraw/zinc/80/86/12/570808612.db2.gz CFGHHBQMIYUNIB-OAHLLOKOSA-N 0 2 385.380 2.559 50 30 GFEALN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N\C[C@@H]2CCCO2)NC1=O ZINC000008684952 654486387 /nfs/dbraw/zinc/48/63/87/654486387.db2.gz SAXMDQLARRONQT-FZMZJTMJSA-N 0 2 381.885 2.744 50 30 GFEALN Cc1cc(C)n(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)c(=O)c1C#N ZINC000002782651 206212917 /nfs/dbraw/zinc/21/29/17/206212917.db2.gz UISXHXVFEUPYFO-UHFFFAOYSA-N 0 2 398.373 2.578 50 30 GFEALN C/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1c(O)cc(C)oc1=O ZINC000017077369 518463222 /nfs/dbraw/zinc/46/32/22/518463222.db2.gz SJVBWSLXPNTXSL-CPNJWEJPSA-N 0 2 378.450 2.555 50 30 GFEALN N#Cc1c(=O)[nH]c(SCC(=O)NC(=O)NC2CCCC2)nc1-c1ccccc1 ZINC000024754794 570290107 /nfs/dbraw/zinc/29/01/07/570290107.db2.gz LVQSFHORZYFROA-UHFFFAOYSA-N 0 2 397.460 2.581 50 30 GFEALN C=CCNC(=O)CCc1nnc(-c2ccc(OCC(C)C)c(OC)c2)[nH]c1=O ZINC000034767272 518886079 /nfs/dbraw/zinc/88/60/79/518886079.db2.gz GKROMAWWQDSVRL-UHFFFAOYSA-N 0 2 386.452 2.522 50 30 GFEALN COc1ccc(/N=C2\S[C@H](CC(N)=O)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000020247995 207185398 /nfs/dbraw/zinc/18/53/98/207185398.db2.gz JRJJODRLPMZBEI-BWORXHKJSA-N 0 2 387.436 2.841 50 30 GFEALN Cc1ccccc1NC(=O)CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O ZINC000005648517 525242792 /nfs/dbraw/zinc/24/27/92/525242792.db2.gz FIFWDJRLRZTDKM-YODDIOPGSA-N 0 2 382.445 2.651 50 30 GFEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O ZINC000005648517 525242801 /nfs/dbraw/zinc/24/28/01/525242801.db2.gz FIFWDJRLRZTDKM-YODDIOPGSA-N 0 2 382.445 2.651 50 30 GFEALN COC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985439 570679578 /nfs/dbraw/zinc/67/95/78/570679578.db2.gz XNSAGWJHMUYUQO-IINYFYTJSA-N 0 2 399.900 2.608 50 30 GFEALN COC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985439 570679583 /nfs/dbraw/zinc/67/95/83/570679583.db2.gz XNSAGWJHMUYUQO-IINYFYTJSA-N 0 2 399.900 2.608 50 30 GFEALN CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC ZINC000100865896 570777979 /nfs/dbraw/zinc/77/79/79/570777979.db2.gz IYEGPQJGKMWXLX-IEBXDZTQSA-N 0 2 397.522 2.820 50 30 GFEALN CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC ZINC000100865896 570777983 /nfs/dbraw/zinc/77/79/83/570777983.db2.gz IYEGPQJGKMWXLX-IEBXDZTQSA-N 0 2 397.522 2.820 50 30 GFEALN N#Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001097161 206351904 /nfs/dbraw/zinc/35/19/04/206351904.db2.gz MNNVFKUBDWSGNN-DHDCSXOGSA-N 0 2 396.200 2.987 50 30 GFEALN CSc1[nH]c(=O)c(C(=O)NCc2c(F)cccc2OC(F)F)cc1C#N ZINC000095964485 208247418 /nfs/dbraw/zinc/24/74/18/208247418.db2.gz CGNCQYWVKUFSNR-UHFFFAOYSA-N 0 2 383.351 2.639 50 30 GFEALN CSc1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961597 526064859 /nfs/dbraw/zinc/06/48/59/526064859.db2.gz QGXZLZXFZGCOAU-GJZGRUSLSA-N 0 2 395.488 2.706 50 30 GFEALN CSc1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961597 526064877 /nfs/dbraw/zinc/06/48/77/526064877.db2.gz QGXZLZXFZGCOAU-GJZGRUSLSA-N 0 2 395.488 2.706 50 30 GFEALN N#C[C@@H](C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1 ZINC000089874973 570917612 /nfs/dbraw/zinc/91/76/12/570917612.db2.gz XGHSVUHWLHCLMN-HIFRSBDPSA-N 0 2 376.441 2.916 50 30 GFEALN N#CC(C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1 ZINC000089874973 570917618 /nfs/dbraw/zinc/91/76/18/570917618.db2.gz XGHSVUHWLHCLMN-HIFRSBDPSA-N 0 2 376.441 2.916 50 30 GFEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=Cc3ccc(C)o3)NC2=O)c1 ZINC000005102128 518432258 /nfs/dbraw/zinc/43/22/58/518432258.db2.gz LGYVNGDIGHOYKX-UWSDUSPXSA-N 0 2 398.444 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