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(CC1S/C(=N/N=C/c2ccccc2Cl)NC1=O)Nc1ccccc1 ZINC000004755613 204074403 /nfs/dbraw/zinc/07/44/03/204074403.db2.gz PXKAOPPQNJOBOG-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2Cl)NC1=O)Nc1ccccc1 ZINC000004755613 204074408 /nfs/dbraw/zinc/07/44/08/204074408.db2.gz PXKAOPPQNJOBOG-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)[nH]1 ZINC000004386163 204043803 /nfs/dbraw/zinc/04/38/03/204043803.db2.gz WWZQUBNUIFVZJT-OAHLLOKOSA-N 0 2 375.432 3.339 50 30 GGEALN O=C1c2ccccc2C(=O)C1=Cc1ccc(O)c(I)c1 ZINC000004544581 204052355 /nfs/dbraw/zinc/05/23/55/204052355.db2.gz VOZPIGPXPZLZQL-UHFFFAOYSA-N 0 2 376.149 3.459 50 30 GGEALN CC/N=C1/SC(CC(=O)Nc2cccc(Br)c2)C(=O)N1CC ZINC000004689423 204064186 /nfs/dbraw/zinc/06/41/86/204064186.db2.gz YUEICUWBQRHJNF-OPGVCCBYSA-N 0 2 384.299 3.118 50 30 GGEALN CC/N=C1/S[C@H](CC(=O)Nc2cccc(Br)c2)C(=O)N1CC ZINC000004689423 204064188 /nfs/dbraw/zinc/06/41/88/204064188.db2.gz YUEICUWBQRHJNF-OPGVCCBYSA-N 0 2 384.299 3.118 50 30 GGEALN CC/N=C1/SC(CC(=O)Nc2cccc(Br)c2)C(=O)N1CC ZINC000004689422 204064852 /nfs/dbraw/zinc/06/48/52/204064852.db2.gz YUEICUWBQRHJNF-FUYOWACXSA-N 0 2 384.299 3.118 50 30 GGEALN CC/N=C1/S[C@@H](CC(=O)Nc2cccc(Br)c2)C(=O)N1CC ZINC000004689422 204064857 /nfs/dbraw/zinc/06/48/57/204064857.db2.gz YUEICUWBQRHJNF-FUYOWACXSA-N 0 2 384.299 3.118 50 30 GGEALN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000005130571 204114159 /nfs/dbraw/zinc/11/41/59/204114159.db2.gz NGODTEODFLDQHP-UHFFFAOYSA-N 0 2 392.440 3.048 50 30 GGEALN Cc1ccc(-c2nc(SCC(=O)NC3CCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000005238283 204120196 /nfs/dbraw/zinc/12/01/96/204120196.db2.gz LBLIOAURHUXAII-UHFFFAOYSA-N 0 2 382.489 3.158 50 30 GGEALN Cc1csc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)n1 ZINC000005238309 204121205 /nfs/dbraw/zinc/12/12/05/204121205.db2.gz BXDWXWCJYXFITR-UHFFFAOYSA-N 0 2 397.485 3.113 50 30 GGEALN O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccccc1F ZINC000005450562 204132975 /nfs/dbraw/zinc/13/29/75/204132975.db2.gz FBEUGYHAKAAKEI-OAHLLOKOSA-N 0 2 376.457 3.452 50 30 GGEALN O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccccc1F ZINC000005450562 204132978 /nfs/dbraw/zinc/13/29/78/204132978.db2.gz FBEUGYHAKAAKEI-OAHLLOKOSA-N 0 2 376.457 3.452 50 30 GGEALN Cc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005615061 204142445 /nfs/dbraw/zinc/14/24/45/204142445.db2.gz IZKJCBCLNLEFTJ-KKJJZKEWSA-N 0 2 380.473 3.254 50 30 GGEALN Cc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000005615061 204142448 /nfs/dbraw/zinc/14/24/48/204142448.db2.gz IZKJCBCLNLEFTJ-KKJJZKEWSA-N 0 2 380.473 3.254 50 30 GGEALN COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005634433 204144645 /nfs/dbraw/zinc/14/46/45/204144645.db2.gz UVFODMQAKDRRAE-UHFFFAOYSA-N 0 2 392.440 3.048 50 30 GGEALN Cc1cc(F)ccc1N1CCc2nc(N)c(C#N)c(-c3ccc(CO)o3)c2C1 ZINC000072148403 136167162 /nfs/dbraw/zinc/16/71/62/136167162.db2.gz SJBKRZCEEOSLGU-UHFFFAOYSA-N 0 2 378.407 3.298 50 30 GGEALN CC(C)NC(O)=NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1 ZINC000000987815 519664650 /nfs/dbraw/zinc/66/46/50/519664650.db2.gz ROSLIHIEXCQRSU-UHFFFAOYSA-N 0 2 385.898 3.487 50 30 GGEALN CC(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961553 519840417 /nfs/dbraw/zinc/84/04/17/519840417.db2.gz LNPMKJBKZVCXDH-IAGOWNOFSA-N 0 2 391.475 3.107 50 30 GGEALN CC(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961553 519840418 /nfs/dbraw/zinc/84/04/18/519840418.db2.gz LNPMKJBKZVCXDH-IAGOWNOFSA-N 0 2 391.475 3.107 50 30 GGEALN CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccco2)s1 ZINC000102744890 519889155 /nfs/dbraw/zinc/88/91/55/519889155.db2.gz BBJCDPWZJVKROL-REQDGWNSSA-N 0 2 385.401 3.474 50 30 GGEALN CCn1c2ccccc2c2nnc(N=NCc3cccc([N+](=O)[O-])c3O)nc21 ZINC000036034643 523277723 /nfs/dbraw/zinc/27/77/23/523277723.db2.gz BHQIKEBHIRZJMP-VXLYETTFSA-N 0 2 377.364 3.059 50 30 GGEALN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2C)cc1 ZINC000096502373 523467558 /nfs/dbraw/zinc/46/75/58/523467558.db2.gz OKXJPWIDCYXUEG-XGIGFIBQSA-N 0 2 399.472 3.294 50 30 GGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000102541813 523789099 /nfs/dbraw/zinc/78/90/99/523789099.db2.gz RNHWRCDFSRXSCJ-WOOAAIBNSA-N 0 2 381.428 3.072 50 30 GGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102925653 523789110 /nfs/dbraw/zinc/78/91/10/523789110.db2.gz CPWXKBRPARSERY-YDJIHCHBSA-N 0 2 395.455 3.380 50 30 GGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102702682 523789809 /nfs/dbraw/zinc/78/98/09/523789809.db2.gz FVQVJZMNXCEADR-YDJIHCHBSA-N 0 2 395.455 3.380 50 30 GGEALN Cc1cccc(NC(=O)CC2S/C(=N\N=C\c3cccs3)NC2=O)c1C ZINC000005101432 524606476 /nfs/dbraw/zinc/60/64/76/524606476.db2.gz IMYJGLCTSBDHPN-GDXCHIGESA-N 0 2 386.502 3.315 50 30 GGEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)c1C ZINC000005101432 524606482 /nfs/dbraw/zinc/60/64/82/524606482.db2.gz IMYJGLCTSBDHPN-GDXCHIGESA-N 0 2 386.502 3.315 50 30 GGEALN Cc1cccc(NC(=O)CC2S/C(=N\N=C\c3ccccc3)NC2=O)c1C ZINC000014134967 524606652 /nfs/dbraw/zinc/60/66/52/524606652.db2.gz IWAWJXIXZYUUDV-RHLNUJDMSA-N 0 2 380.473 3.254 50 30 GGEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1C ZINC000014134967 524606666 /nfs/dbraw/zinc/60/66/66/524606666.db2.gz IWAWJXIXZYUUDV-RHLNUJDMSA-N 0 2 380.473 3.254 50 30 GGEALN COc1ccccc1[C@@H]1NC(=O)C(=O)C1C(=O)c1ccc(Br)cc1 ZINC000102863999 524762380 /nfs/dbraw/zinc/76/23/80/524762380.db2.gz JMAXIZKLEACJPF-IDTYTIONSA-N 0 2 388.217 3.167 50 30 GGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802859 525046551 /nfs/dbraw/zinc/04/65/51/525046551.db2.gz UBDAVIPVRZIDDQ-UYTDBDHRSA-N 0 2 395.327 3.111 50 30 GGEALN COc1cccc(C(=O)O/N=C2\C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)c1 ZINC000001390620 525838708 /nfs/dbraw/zinc/83/87/08/525838708.db2.gz AKWPZSQPRJNJRY-IHYLXSPPSA-N 0 2 398.362 3.441 50 30 GGEALN O=C(CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1 ZINC000013482610 527142224 /nfs/dbraw/zinc/14/22/24/527142224.db2.gz ZSMRUORMQGSPKX-QQZPLFJDSA-N 0 2 391.456 3.118 50 30 GGEALN O=C(C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1 ZINC000013482610 527142231 /nfs/dbraw/zinc/14/22/31/527142231.db2.gz ZSMRUORMQGSPKX-QQZPLFJDSA-N 0 2 391.456 3.118 50 30 GGEALN O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(F)cc1 ZINC000004279930 527142668 /nfs/dbraw/zinc/14/26/68/527142668.db2.gz DIPDKVKKJDEORF-LSQMCENDSA-N 0 2 396.447 3.441 50 30 GGEALN O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(F)cc1 ZINC000004279930 527142674 /nfs/dbraw/zinc/14/26/74/527142674.db2.gz DIPDKVKKJDEORF-LSQMCENDSA-N 0 2 396.447 3.441 50 30 GGEALN O=C(CC1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)cc1 ZINC000002205056 527143701 /nfs/dbraw/zinc/14/37/01/527143701.db2.gz CIRMKUGXTNXPQD-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1ccc(Cl)cc1 ZINC000002205056 527143707 /nfs/dbraw/zinc/14/37/07/527143707.db2.gz CIRMKUGXTNXPQD-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN O=C(CC1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1 ZINC000005650063 527184315 /nfs/dbraw/zinc/18/43/15/527184315.db2.gz ZSMRUORMQGSPKX-ORWNMUSCSA-N 0 2 391.456 3.118 50 30 GGEALN O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1 ZINC000005650063 527184319 /nfs/dbraw/zinc/18/43/19/527184319.db2.gz ZSMRUORMQGSPKX-ORWNMUSCSA-N 0 2 391.456 3.118 50 30 GGEALN Cc1nn2c(nc(=O)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2)[nH]1 ZINC000017885024 527200942 /nfs/dbraw/zinc/20/09/42/527200942.db2.gz WWZQUBNUIFVZJT-HNNXBMFYSA-N 0 2 375.432 3.339 50 30 GGEALN CC/N=C1/SC(CC(=O)Nc2ccc(Br)cc2)C(=O)N1CC ZINC000018180176 564301386 /nfs/dbraw/zinc/30/13/86/564301386.db2.gz MRWWXWIFMVLVBF-FUYOWACXSA-N 0 2 384.299 3.118 50 30 GGEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1CC ZINC000018180176 564301393 /nfs/dbraw/zinc/30/13/93/564301393.db2.gz MRWWXWIFMVLVBF-FUYOWACXSA-N 0 2 384.299 3.118 50 30 GGEALN C#CCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000008739186 570224183 /nfs/dbraw/zinc/22/41/83/570224183.db2.gz FGRAYFDBWIZBCW-CPNJWEJPSA-N 0 2 383.407 3.454 50 30 GGEALN CCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccccc2)S1 ZINC000004755582 570403410 /nfs/dbraw/zinc/40/34/10/570403410.db2.gz ZMMWUEGFFCNZRV-RSZPVBOMSA-N 0 2 396.472 3.036 50 30 GGEALN CCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 ZINC000004755582 570403413 /nfs/dbraw/zinc/40/34/13/570403413.db2.gz ZMMWUEGFFCNZRV-RSZPVBOMSA-N 0 2 396.472 3.036 50 30 GGEALN CCn1c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3C#N)cc2n(CC)c1=O ZINC000001062158 570749528 /nfs/dbraw/zinc/74/95/28/570749528.db2.gz ABWJGLLMSODQQU-UHFFFAOYSA-N 0 2 398.488 3.132 50 30 GGEALN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccco3)C2)cc1OC ZINC000018218035 570810879 /nfs/dbraw/zinc/81/08/79/570810879.db2.gz LNHZWBGOBBBYFG-ZUOKHONESA-N 0 2 392.415 3.304 50 30 GGEALN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccco3)C2)cc1OC ZINC000018218037 570810922 /nfs/dbraw/zinc/81/09/22/570810922.db2.gz LNHZWBGOBBBYFG-RBZFPXEDSA-N 0 2 392.415 3.304 50 30 GGEALN COc1cccc(C(=O)ON=C2C[C@H](NC(=O)C(F)(F)F)c3ccsc32)c1 ZINC000252427631 570955137 /nfs/dbraw/zinc/95/51/37/570955137.db2.gz AKWPZSQPRJNJRY-LBPRGKRZSA-N 0 2 398.362 3.441 50 30 GGEALN C=CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003043615 1398325984 /nfs/dbraw/zinc/32/59/84/1398325984.db2.gz GWDCXYHWPQWDSG-UHFFFAOYSA-N 0 2 385.876 3.303 50 30 GGEALN C/C(=N/N=C1/NC(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1 ZINC000008656316 1398843016 /nfs/dbraw/zinc/84/30/16/1398843016.db2.gz LNKAFQIZKGNOJN-NBZOHKLQSA-N 0 2 386.408 3.288 50 30 GGEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000004819896 206227936 /nfs/dbraw/zinc/22/79/36/206227936.db2.gz WIISLKCSRVBEPY-SFQUDFHCSA-N 0 2 391.339 3.114 50 30 GGEALN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000004471994 206228102 /nfs/dbraw/zinc/22/81/02/206228102.db2.gz YXUDGZDQOBSXJD-BOPFTXTBSA-N 0 2 394.814 3.327 50 30 GGEALN C#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000002403506 206249655 /nfs/dbraw/zinc/24/96/55/206249655.db2.gz QEJXIKADAHTSFS-WOJGMQOQSA-N 0 2 387.370 3.284 50 30 GGEALN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000000848861 206327442 /nfs/dbraw/zinc/32/74/42/206327442.db2.gz WLKNWVQEAWYUDX-VQTJNVASSA-N 0 2 387.399 3.376 50 30 GGEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccs1 ZINC000001767217 206391613 /nfs/dbraw/zinc/39/16/13/206391613.db2.gz YBZMHMCXAJUIEE-NSHDSACASA-N 0 2 375.456 3.444 50 30 GGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009009192 206771341 /nfs/dbraw/zinc/77/13/41/206771341.db2.gz SRPOXSMTEGAKDP-AWEZNQCLSA-N 0 2 385.376 3.362 50 30 aggregator GGEALN N#Cc1c(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1 ZINC000016808778 207079093 /nfs/dbraw/zinc/07/90/93/207079093.db2.gz 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O=C(CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccccc1 ZINC000004755962 204073996 /nfs/dbraw/zinc/07/39/96/204073996.db2.gz BLONFGGLWHTAJK-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccccc1 ZINC000004755962 204074000 /nfs/dbraw/zinc/07/40/00/204074000.db2.gz BLONFGGLWHTAJK-BBJIBYMTSA-N 0 2 386.864 3.290 50 30 GGEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004936694 204093206 /nfs/dbraw/zinc/09/32/06/204093206.db2.gz KYDQNKXNKLLMQN-SFHVURJKSA-N 0 2 383.375 3.491 50 30 GGEALN Oc1c(Br)cc(Br)cc1C=Nn1cn[nH]c1=S ZINC000005521513 204137798 /nfs/dbraw/zinc/13/77/98/204137798.db2.gz GTOGQILMDGJPBU-QLKAYGNNSA-N 0 2 378.049 3.053 50 30 GGEALN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000005668974 204145584 /nfs/dbraw/zinc/14/55/84/204145584.db2.gz WAGVEUNGBJXODD-LJQANCHMSA-N 0 2 383.400 3.201 50 30 GGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996623 204296990 /nfs/dbraw/zinc/29/69/90/204296990.db2.gz PGUPLVAFQRUSPH-MRXNPFEDSA-N 0 2 395.327 3.267 50 30 GGEALN O=c1[nH]c(NN=Cc2ccc(Br)cc2)nnc1Cc1ccccc1 ZINC000009087775 204298698 /nfs/dbraw/zinc/29/86/98/204298698.db2.gz IRDHEKBJNZWTSZ-YBFXNURJSA-N 0 2 384.237 3.377 50 30 GGEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002947685 206033540 /nfs/dbraw/zinc/03/35/40/206033540.db2.gz KJPBROKPUKJOAZ-SFQUDFHCSA-N 0 2 380.787 3.018 50 30 GGEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C)S1)c1ccc(F)cc1 ZINC000005101249 518460599 /nfs/dbraw/zinc/46/05/99/518460599.db2.gz YSOLAQDNWKKNJV-ZRWQFTNJSA-N 0 2 398.463 3.475 50 30 GGEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc(F)cc1 ZINC000005101249 518460603 /nfs/dbraw/zinc/46/06/03/518460603.db2.gz YSOLAQDNWKKNJV-ZRWQFTNJSA-N 0 2 398.463 3.475 50 30 GGEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccco1 ZINC000005102130 518461443 /nfs/dbraw/zinc/46/14/43/518461443.db2.gz LBLJDAFBSZETEX-QLPFJNHISA-N 0 2 384.461 3.237 50 30 GGEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccco1 ZINC000005102130 518461450 /nfs/dbraw/zinc/46/14/50/518461450.db2.gz LBLJDAFBSZETEX-QLPFJNHISA-N 0 2 384.461 3.237 50 30 GGEALN CC(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961565 519839733 /nfs/dbraw/zinc/83/97/33/519839733.db2.gz LNPMKJBKZVCXDH-IRXDYDNUSA-N 0 2 391.475 3.107 50 30 GGEALN CC(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000019961565 519839734 /nfs/dbraw/zinc/83/97/34/519839734.db2.gz LNPMKJBKZVCXDH-IRXDYDNUSA-N 0 2 391.475 3.107 50 30 GGEALN CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccco2)s1 ZINC000102744887 519889295 /nfs/dbraw/zinc/88/92/95/519889295.db2.gz BBJCDPWZJVKROL-MNWMYKRDSA-N 0 2 385.401 3.474 50 30 GGEALN CCOC(=O)c1cnn(-c2ccccc2)c1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000013562539 521578953 /nfs/dbraw/zinc/57/89/53/521578953.db2.gz VYNCPVDEILUJSA-RGVLZGJSSA-N 0 2 380.360 3.413 50 30 GGEALN COc1ccc(/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2C)cc1 ZINC000096502375 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3.033 50 30 GGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802857 525046583 /nfs/dbraw/zinc/04/65/83/525046583.db2.gz UBDAVIPVRZIDDQ-IBOXJLQUSA-N 0 2 395.327 3.111 50 30 GGEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)o1 ZINC000102862057 525944699 /nfs/dbraw/zinc/94/46/99/525944699.db2.gz QQLQRDCVZSVCQX-UYTDBDHRSA-N 0 2 379.347 3.143 50 30 GGEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)o1 ZINC000102862060 525945567 /nfs/dbraw/zinc/94/55/67/525945567.db2.gz QQLQRDCVZSVCQX-IBOXJLQUSA-N 0 2 379.347 3.143 50 30 GGEALN Oc1c(Br)cc(Br)cc1C=NNc1n[nH]c(=S)[nH]1 ZINC000102443905 526322585 /nfs/dbraw/zinc/32/25/85/526322585.db2.gz XVKMTTHIYITUPJ-KGVSQERTSA-N 0 2 393.064 3.144 50 30 GGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102894697 526354838 /nfs/dbraw/zinc/35/48/38/526354838.db2.gz QUVFGEYRXZAAAG-MRPLLJTBSA-N 0 2 385.376 3.205 50 30 GGEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 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