smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[NH+]2CCSCC2)CC1 ZINC001501780259 1069665096 /nfs/dbraw/zinc/66/50/96/1069665096.db2.gz IDUPQMPBFWXFJL-UHFFFAOYSA-N 2 2 496.685 1.856 20 30 JDEDLP C[NH+](C)CCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC001503403292 1071669217 /nfs/dbraw/zinc/66/92/17/1071669217.db2.gz WNVKZDLIWXKXLU-UHFFFAOYSA-N 2 2 480.617 1.139 20 30 JDEDLP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001504855502 1071766064 /nfs/dbraw/zinc/76/60/64/1071766064.db2.gz RAAHKRILNINKDL-NRFANRHFSA-N 2 2 494.644 1.528 20 30 JDEDLP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001504855502 1071766076 /nfs/dbraw/zinc/76/60/76/1071766076.db2.gz RAAHKRILNINKDL-NRFANRHFSA-N 2 2 494.644 1.528 20 30 JDEDLP CC(C)[NH+]1CCC(N2CC[NH+](CC(=O)N3CCN([C@@H](C#N)c4cccs4)CC3)CC2)CC1 ZINC001473290064 1069117420 /nfs/dbraw/zinc/11/74/20/1069117420.db2.gz UOFBERNWOGTNTD-QFIPXVFZSA-N 2 2 458.676 1.947 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2([NH+](C)C)CCC2)CC1 ZINC001507718428 1072779059 /nfs/dbraw/zinc/77/90/59/1072779059.db2.gz PJSGNDXQUZVKON-UHFFFAOYSA-N 2 2 456.616 1.588 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC[N@@H+](CC)C(C)C)CC1 ZINC001507718348 1072779605 /nfs/dbraw/zinc/77/96/05/1072779605.db2.gz PCVAGTPPECOUEW-UHFFFAOYSA-N 2 2 487.674 1.681 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC[N@H+](CC)C(C)C)CC1 ZINC001507718348 1072779625 /nfs/dbraw/zinc/77/96/25/1072779625.db2.gz PCVAGTPPECOUEW-UHFFFAOYSA-N 2 2 487.674 1.681 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001507719696 1072782004 /nfs/dbraw/zinc/78/20/04/1072782004.db2.gz DXEQGTXIFNZKOK-UHFFFAOYSA-N 2 2 453.547 1.719 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)[NH2+][C@@H](C)c2ccccc2)CC1 ZINC001507720422 1072783988 /nfs/dbraw/zinc/78/39/88/1072783988.db2.gz DINLMDANCOGXRT-VQTJNVASSA-N 2 2 487.674 1.773 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)[NH2+][C@H](C)c2ccccc2)CC1 ZINC001507720418 1072784108 /nfs/dbraw/zinc/78/41/08/1072784108.db2.gz DINLMDANCOGXRT-UXHICEINSA-N 2 2 487.674 1.773 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC001507721921 1072787576 /nfs/dbraw/zinc/78/75/76/1072787576.db2.gz NDLQAPQMRRUUKZ-YLJYHZDGSA-N 2 2 477.610 1.086 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2([NH+](C)C)CCSC2)CC1 ZINC001507725891 1072793731 /nfs/dbraw/zinc/79/37/31/1072793731.db2.gz BXZGTXVVTICBTO-XMMPIXPASA-N 2 2 465.627 1.921 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CCC[N@@H+]2CCCO[C@H](C)C2)CC1 ZINC001507727695 1072796440 /nfs/dbraw/zinc/79/64/40/1072796440.db2.gz SGRSOYMQUPTLIY-HXUWFJFHSA-N 2 2 485.658 1.526 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CCC[N@H+]2CCCO[C@H](C)C2)CC1 ZINC001507727695 1072796448 /nfs/dbraw/zinc/79/64/48/1072796448.db2.gz SGRSOYMQUPTLIY-HXUWFJFHSA-N 2 2 485.658 1.526 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cc3csc(C)n3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507728130 1072796816 /nfs/dbraw/zinc/79/68/16/1072796816.db2.gz OUPWXSYZEPGPCT-OAQYLSRUSA-N 2 2 484.674 1.332 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cc3csc(C)n3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507728130 1072796835 /nfs/dbraw/zinc/79/68/35/1072796835.db2.gz OUPWXSYZEPGPCT-OAQYLSRUSA-N 2 2 484.674 1.332 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001507730911 1072799431 /nfs/dbraw/zinc/79/94/31/1072799431.db2.gz YQAUDFJPRVDJET-RTWAWAEBSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001507730911 1072799440 /nfs/dbraw/zinc/79/94/40/1072799440.db2.gz YQAUDFJPRVDJET-RTWAWAEBSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001507730910 1072799565 /nfs/dbraw/zinc/79/95/65/1072799565.db2.gz YQAUDFJPRVDJET-NHCUHLMSSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@H]2CCC[N@@H+]2CC)CC1 ZINC001507730910 1072799587 /nfs/dbraw/zinc/79/95/87/1072799587.db2.gz YQAUDFJPRVDJET-NHCUHLMSSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@@H]2CCC[N@@H+]2CCCO)CC1 ZINC001507731916 1072801071 /nfs/dbraw/zinc/80/10/71/1072801071.db2.gz DXHMDQMTMRJBNC-QFIPXVFZSA-N 2 2 452.603 1.768 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001507731916 1072801075 /nfs/dbraw/zinc/80/10/75/1072801075.db2.gz DXHMDQMTMRJBNC-QFIPXVFZSA-N 2 2 452.603 1.768 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccccc3F)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507732113 1072801313 /nfs/dbraw/zinc/80/13/13/1072801313.db2.gz IKJPLWLQTXVBCY-QFIPXVFZSA-N 2 2 497.619 1.694 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccccc3F)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507732113 1072801315 /nfs/dbraw/zinc/80/13/15/1072801315.db2.gz IKJPLWLQTXVBCY-QFIPXVFZSA-N 2 2 497.619 1.694 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COCC)n2Cc2ccccc2C[N@@H+]2CCC[C@H]2CO)CC1 ZINC001507732905 1072802086 /nfs/dbraw/zinc/80/20/86/1072802086.db2.gz VGYUXJXYXSOYFT-QHCPKHFHSA-N 2 2 452.603 1.575 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COCC)n2Cc2ccccc2C[N@H+]2CCC[C@H]2CO)CC1 ZINC001507732905 1072802092 /nfs/dbraw/zinc/80/20/92/1072802092.db2.gz VGYUXJXYXSOYFT-QHCPKHFHSA-N 2 2 452.603 1.575 20 30 JDEDLP CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N(C)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001508274920 1073044988 /nfs/dbraw/zinc/04/49/88/1073044988.db2.gz HTMJVTDGCNLIML-OYRHEFFESA-N 2 2 494.644 1.526 20 30 JDEDLP CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001508274920 1073044992 /nfs/dbraw/zinc/04/49/92/1073044992.db2.gz HTMJVTDGCNLIML-OYRHEFFESA-N 2 2 494.644 1.526 20 30 JDEDLP CC(=O)N1CC[NH+](CCn2c(-c3ccc(C#N)cc3)nnc2N2CC[NH+](CCOC(C)C)CC2)CC1 ZINC001508274943 1073045708 /nfs/dbraw/zinc/04/57/08/1073045708.db2.gz IFODFNDSEZCMCC-UHFFFAOYSA-N 2 2 494.644 1.528 20 30 JDEDLP CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H](C)[NH+](C)C)CC1 ZINC001501780229 1069664838 /nfs/dbraw/zinc/66/48/38/1069664838.db2.gz HRQONYFQGZEWTF-LJQANCHMSA-N 2 2 452.607 1.757 20 30 JDEDLP COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001504853995 1071760051 /nfs/dbraw/zinc/76/00/51/1071760051.db2.gz LILIRCJYWMAHEK-DEOSSOPVSA-N 2 2 480.661 2.000 20 30 JDEDLP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001504853995 1071760058 /nfs/dbraw/zinc/76/00/58/1071760058.db2.gz LILIRCJYWMAHEK-DEOSSOPVSA-N 2 2 480.661 2.000 20 30 JDEDLP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001504855508 1071766150 /nfs/dbraw/zinc/76/61/50/1071766150.db2.gz RAAHKRILNINKDL-OAQYLSRUSA-N 2 2 494.644 1.528 20 30 JDEDLP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC001504855508 1071766159 /nfs/dbraw/zinc/76/61/59/1071766159.db2.gz RAAHKRILNINKDL-OAQYLSRUSA-N 2 2 494.644 1.528 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC2CCN(CC[NH+](C)C)CC2)CC1 ZINC001504910996 1071866158 /nfs/dbraw/zinc/86/61/58/1071866158.db2.gz OVHSREYDNIOZPW-UHFFFAOYSA-N 2 2 480.661 1.859 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001504912964 1071871778 /nfs/dbraw/zinc/87/17/78/1071871778.db2.gz DOFBFLUQJNYFNV-HSZRJFAPSA-N 2 2 467.618 1.942 20 30 JDEDLP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001507543198 1072605395 /nfs/dbraw/zinc/60/53/95/1072605395.db2.gz VIRHKGRGHQUSGB-XZOQPEGZSA-N 2 2 465.646 1.821 20 30 JDEDLP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@H+]1CCOC[C@H]1C ZINC001507543198 1072605402 /nfs/dbraw/zinc/60/54/02/1072605402.db2.gz VIRHKGRGHQUSGB-XZOQPEGZSA-N 2 2 465.646 1.821 20 30 JDEDLP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCOC[C@H]1C ZINC001507543194 1072605917 /nfs/dbraw/zinc/60/59/17/1072605917.db2.gz VIRHKGRGHQUSGB-DHIUTWEWSA-N 2 2 465.646 1.821 20 30 JDEDLP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@H+]1CCOC[C@H]1C ZINC001507543194 1072605928 /nfs/dbraw/zinc/60/59/28/1072605928.db2.gz VIRHKGRGHQUSGB-DHIUTWEWSA-N 2 2 465.646 1.821 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001507716406 1072775172 /nfs/dbraw/zinc/77/51/72/1072775172.db2.gz QNTKRZNJHHFXNA-BGYRXZFFSA-N 2 2 459.639 1.451 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001507716406 1072775186 /nfs/dbraw/zinc/77/51/86/1072775186.db2.gz QNTKRZNJHHFXNA-BGYRXZFFSA-N 2 2 459.639 1.451 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCC[N@@H+](C(C)C)C2)CC1 ZINC001507716745 1072775997 /nfs/dbraw/zinc/77/59/97/1072775997.db2.gz UFPNOGFLFXWILH-FQEVSTJZSA-N 2 2 450.591 1.801 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCC[N@H+](C(C)C)C2)CC1 ZINC001507716745 1072776000 /nfs/dbraw/zinc/77/60/00/1072776000.db2.gz UFPNOGFLFXWILH-FQEVSTJZSA-N 2 2 450.591 1.801 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2CC[N@@H+](CC)C2)CC1 ZINC001507718017 1072778599 /nfs/dbraw/zinc/77/85/99/1072778599.db2.gz KVUYYEQIZKMAHL-HXUWFJFHSA-N 2 2 485.658 1.292 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2CC[N@H+](CC)C2)CC1 ZINC001507718017 1072778617 /nfs/dbraw/zinc/77/86/17/1072778617.db2.gz KVUYYEQIZKMAHL-HXUWFJFHSA-N 2 2 485.658 1.292 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CC(C)(C)[NH+]2CCC(OC)CC2)CC1 ZINC001507718661 1072780254 /nfs/dbraw/zinc/78/02/54/1072780254.db2.gz FRXDQTCTJRFCJZ-SANMLTNESA-N 2 2 488.677 1.963 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](c2ccsc2)[NH+](C)C)CC1 ZINC001507719790 1072782207 /nfs/dbraw/zinc/78/22/07/1072782207.db2.gz AWPMTZZSUONMDT-SJLPKXTDSA-N 2 2 465.649 1.008 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](c2ccsc2)[NH+](C)C)CC1 ZINC001507719794 1072782515 /nfs/dbraw/zinc/78/25/15/1072782515.db2.gz AWPMTZZSUONMDT-WMZOPIPTSA-N 2 2 465.649 1.008 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2C[C@@H](C)[NH+](CC)CC)CC1 ZINC001507723482 1072791077 /nfs/dbraw/zinc/79/10/77/1072791077.db2.gz JVPKZFSTPFNVQF-LJQANCHMSA-N 2 2 462.602 1.678 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001507726620 1072795110 /nfs/dbraw/zinc/79/51/10/1072795110.db2.gz JKWXDYGFNGYFIB-UHFFFAOYSA-N 2 2 455.632 1.757 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccccc3F)n2CC2(O)CC[NH+](C(C)C)CC2)CC1 ZINC001507731718 1072800975 /nfs/dbraw/zinc/80/09/75/1072800975.db2.gz AXYGRTZIHDPDLC-UHFFFAOYSA-N 2 2 470.593 1.987 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccccc3F)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507732110 1072801214 /nfs/dbraw/zinc/80/12/14/1072801214.db2.gz IKJPLWLQTXVBCY-JOCHJYFZSA-N 2 2 497.619 1.694 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccccc3F)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507732110 1072801217 /nfs/dbraw/zinc/80/12/17/1072801217.db2.gz IKJPLWLQTXVBCY-JOCHJYFZSA-N 2 2 497.619 1.694 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C(C)(C)C)cc3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507732593 1072801923 /nfs/dbraw/zinc/80/19/23/1072801923.db2.gz PYGCFXJLXYBTPU-SANMLTNESA-N 2 2 466.630 1.976 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C(C)(C)C)cc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001507732593 1072801924 /nfs/dbraw/zinc/80/19/24/1072801924.db2.gz PYGCFXJLXYBTPU-SANMLTNESA-N 2 2 466.630 1.976 20 30 JDEDLP C[NH+]1CCN(c2cccc(N3CCOC[C@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)[nH+]2)CC1 ZINC001164692009 719783892 /nfs/dbraw/zinc/78/38/92/719783892.db2.gz QUQSURZINMRGJQ-RUZDIDTESA-N 2 2 462.554 1.344 20 30 JDEDLP CCN(CC)C(=O)C[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H](C)[NH+](C)C)CC1 ZINC001501780228 1069664583 /nfs/dbraw/zinc/66/45/83/1069664583.db2.gz HRQONYFQGZEWTF-IBGZPJMESA-N 2 2 452.607 1.757 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC001504912968 1071871859 /nfs/dbraw/zinc/87/18/59/1071871859.db2.gz DOFBFLUQJNYFNV-QHCPKHFHSA-N 2 2 467.618 1.942 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[N@@H+]2CCOC(C)(C)C2)CC1 ZINC001504913541 1071873073 /nfs/dbraw/zinc/87/30/73/1071873073.db2.gz JYHDOYSOTIARLH-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[N@H+]2CCOC(C)(C)C2)CC1 ZINC001504913541 1071873076 /nfs/dbraw/zinc/87/30/76/1071873076.db2.gz JYHDOYSOTIARLH-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@@H+]2CCOCC2(C)C)CC1 ZINC001504924924 1071910983 /nfs/dbraw/zinc/91/09/83/1071910983.db2.gz IJVPCNNYHZZSIR-UHFFFAOYSA-N 2 2 483.617 1.608 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[N@H+]2CCOCC2(C)C)CC1 ZINC001504924924 1071910988 /nfs/dbraw/zinc/91/09/88/1071910988.db2.gz IJVPCNNYHZZSIR-UHFFFAOYSA-N 2 2 483.617 1.608 20 30 JDEDLP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001507543195 1072605501 /nfs/dbraw/zinc/60/55/01/1072605501.db2.gz VIRHKGRGHQUSGB-GOTSBHOMSA-N 2 2 465.646 1.821 20 30 JDEDLP C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001507543195 1072605508 /nfs/dbraw/zinc/60/55/08/1072605508.db2.gz VIRHKGRGHQUSGB-GOTSBHOMSA-N 2 2 465.646 1.821 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(Br)c3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507717411 1072776885 /nfs/dbraw/zinc/77/68/85/1072776885.db2.gz BQVFYUZTUNFTKN-OAQYLSRUSA-N 2 2 459.392 1.529 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(Br)c3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001507717411 1072776889 /nfs/dbraw/zinc/77/68/89/1072776889.db2.gz BQVFYUZTUNFTKN-OAQYLSRUSA-N 2 2 459.392 1.529 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H]2CC[N@@H+](CC)C2)CC1 ZINC001507718016 1072778422 /nfs/dbraw/zinc/77/84/22/1072778422.db2.gz KVUYYEQIZKMAHL-FQEVSTJZSA-N 2 2 485.658 1.292 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H]2CC[N@H+](CC)C2)CC1 ZINC001507718016 1072778430 /nfs/dbraw/zinc/77/84/30/1072778430.db2.gz KVUYYEQIZKMAHL-FQEVSTJZSA-N 2 2 485.658 1.292 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(OC)c3)n2CC2CC[NH+](CCN(C)C)CC2)CC1 ZINC001507718901 1072780932 /nfs/dbraw/zinc/78/09/32/1072780932.db2.gz VHNWHAZYRISWLW-UHFFFAOYSA-N 2 2 465.646 1.983 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CC[N@@H+]2CCOC(C)(C)C2)CC1 ZINC001507718905 1072781174 /nfs/dbraw/zinc/78/11/74/1072781174.db2.gz VIKCCDCXKZKQPT-UHFFFAOYSA-N 2 2 476.423 1.902 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CC[N@H+]2CCOC(C)(C)C2)CC1 ZINC001507718905 1072781177 /nfs/dbraw/zinc/78/11/77/1072781177.db2.gz VIKCCDCXKZKQPT-UHFFFAOYSA-N 2 2 476.423 1.902 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC001507721920 1072787389 /nfs/dbraw/zinc/78/73/89/1072787389.db2.gz NDLQAPQMRRUUKZ-XLIONFOSSA-N 2 2 477.610 1.086 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CC[NH+]3CCN(c4ccccc4)CC3)n2CC(F)(F)F)CC1 ZINC001507727919 1072796908 /nfs/dbraw/zinc/79/69/08/1072796908.db2.gz OENHQPLOEYFRJE-UHFFFAOYSA-N 2 2 461.536 1.960 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507731388 1072800387 /nfs/dbraw/zinc/80/03/87/1072800387.db2.gz HEPVAWSRFRJWJR-CPJSRVTESA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001507731388 1072800390 /nfs/dbraw/zinc/80/03/90/1072800390.db2.gz HEPVAWSRFRJWJR-CPJSRVTESA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCCOC3)n2Cc2ccccc2OCC[NH+](C)C)CC1 ZINC001507731798 1072800947 /nfs/dbraw/zinc/80/09/47/1072800947.db2.gz PHHSCGYUOUZTEU-QFIPXVFZSA-N 2 2 452.603 1.916 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@H]2CCC[N@@H+]2CCCO)CC1 ZINC001507731915 1072801040 /nfs/dbraw/zinc/80/10/40/1072801040.db2.gz DXHMDQMTMRJBNC-JOCHJYFZSA-N 2 2 452.603 1.768 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001507731915 1072801041 /nfs/dbraw/zinc/80/10/41/1072801041.db2.gz DXHMDQMTMRJBNC-JOCHJYFZSA-N 2 2 452.603 1.768 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC001507716408 1072775268 /nfs/dbraw/zinc/77/52/68/1072775268.db2.gz QNTKRZNJHHFXNA-WOJBJXKFSA-N 2 2 459.639 1.451 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCC[N@@H+](C(C)C)C2)CC1 ZINC001507716747 1072775877 /nfs/dbraw/zinc/77/58/77/1072775877.db2.gz UFPNOGFLFXWILH-HXUWFJFHSA-N 2 2 450.591 1.801 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCC[N@H+](C(C)C)C2)CC1 ZINC001507716747 1072775886 /nfs/dbraw/zinc/77/58/86/1072775886.db2.gz UFPNOGFLFXWILH-HXUWFJFHSA-N 2 2 450.591 1.801 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(OC)c3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507717688 1072777625 /nfs/dbraw/zinc/77/76/25/1072777625.db2.gz FSABABZGORHTPY-HSZRJFAPSA-N 2 2 479.629 1.652 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(OC)c3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507717688 1072777646 /nfs/dbraw/zinc/77/76/46/1072777646.db2.gz FSABABZGORHTPY-HSZRJFAPSA-N 2 2 479.629 1.652 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2CCCC[NH+]2CCOCC2)CC1 ZINC001507717433 1072777834 /nfs/dbraw/zinc/77/78/34/1072777834.db2.gz CNCCNNRBCYFUAR-UHFFFAOYSA-N 2 2 468.602 1.830 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3sc(N4CCOCC4)nc3C)n2CC(C)(C)C[NH+](C)C)CC1 ZINC001507719418 1072781970 /nfs/dbraw/zinc/78/19/70/1072781970.db2.gz NMVDVTWGKGCJRA-UHFFFAOYSA-N 2 2 486.690 1.890 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](c2ccsc2)[NH+](C)C)CC1 ZINC001507719786 1072782125 /nfs/dbraw/zinc/78/21/25/1072782125.db2.gz AWPMTZZSUONMDT-FUHWJXTLSA-N 2 2 465.649 1.008 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](c2ccsc2)[NH+](C)C)CC1 ZINC001507719781 1072782164 /nfs/dbraw/zinc/78/21/64/1072782164.db2.gz AWPMTZZSUONMDT-AEFFLSMTSA-N 2 2 465.649 1.008 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC001507720257 1072783331 /nfs/dbraw/zinc/78/33/31/1072783331.db2.gz CGOWHHGLHHHYGR-NRFANRHFSA-N 2 2 499.685 1.556 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCN2CC[N@H+](C)C(C)(C)C2)CC1 ZINC001507720628 1072783698 /nfs/dbraw/zinc/78/36/98/1072783698.db2.gz VEEBWJSMWGEQEI-VWLOTQADSA-N 2 2 473.666 1.100 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCN2CC[N@@H+](C)C(C)(C)C2)CC1 ZINC001507720628 1072783715 /nfs/dbraw/zinc/78/37/15/1072783715.db2.gz VEEBWJSMWGEQEI-VWLOTQADSA-N 2 2 473.666 1.100 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC001507721917 1072787831 /nfs/dbraw/zinc/78/78/31/1072787831.db2.gz NDLQAPQMRRUUKZ-FXAWDEMLSA-N 2 2 477.610 1.086 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3ccc(OC)cc3OC)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001507722890 1072790407 /nfs/dbraw/zinc/79/04/07/1072790407.db2.gz NAQZFVIUPZSXKG-UHFFFAOYSA-N 2 2 468.602 1.828 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2C[C@H](C)[NH+](CC)CC)CC1 ZINC001507723481 1072791254 /nfs/dbraw/zinc/79/12/54/1072791254.db2.gz JVPKZFSTPFNVQF-IBGZPJMESA-N 2 2 462.602 1.678 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@]2([NH+](C)C)CCSC2)CC1 ZINC001507725890 1072794139 /nfs/dbraw/zinc/79/41/39/1072794139.db2.gz BXZGTXVVTICBTO-DEOSSOPVSA-N 2 2 465.627 1.921 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC[N@@H+](C)C2CCCC2)CC1 ZINC001507726744 1072795291 /nfs/dbraw/zinc/79/52/91/1072795291.db2.gz LKQXJNUQXBHCPC-UHFFFAOYSA-N 2 2 455.632 1.899 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC[N@H+](C)C2CCCC2)CC1 ZINC001507726744 1072795306 /nfs/dbraw/zinc/79/53/06/1072795306.db2.gz LKQXJNUQXBHCPC-UHFFFAOYSA-N 2 2 455.632 1.899 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507731389 1072800518 /nfs/dbraw/zinc/80/05/18/1072800518.db2.gz HEPVAWSRFRJWJR-NBGIEHNGSA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001507731389 1072800519 /nfs/dbraw/zinc/80/05/19/1072800519.db2.gz HEPVAWSRFRJWJR-NBGIEHNGSA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C(C)(C)C)cc3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507732591 1072801787 /nfs/dbraw/zinc/80/17/87/1072801787.db2.gz PYGCFXJLXYBTPU-AREMUKBSSA-N 2 2 466.630 1.976 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3ccc(C(C)(C)C)cc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001507732591 1072801789 /nfs/dbraw/zinc/80/17/89/1072801789.db2.gz PYGCFXJLXYBTPU-AREMUKBSSA-N 2 2 466.630 1.976 20 30 JDEDLP C=CCN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[NH+]1CCN(C(C)=O)CC1 ZINC001507980820 1072863418 /nfs/dbraw/zinc/86/34/18/1072863418.db2.gz DIDIORQAFBZFLT-UHFFFAOYSA-N 2 2 480.661 1.429 20 30 JDEDLP C[NH+]1CCN(c2cccc(N3CCOC[C@@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)[nH+]2)CC1 ZINC001164692011 719783108 /nfs/dbraw/zinc/78/31/08/719783108.db2.gz QUQSURZINMRGJQ-VWLOTQADSA-N 2 2 462.554 1.344 20 30 JDEDLP CN(CC[NH+]1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1C[C@]1([NH+](C)C)CCSC1 ZINC001503620806 1071912941 /nfs/dbraw/zinc/91/29/41/1071912941.db2.gz INDFYVOAEFRPKV-XMMPIXPASA-N 2 2 485.658 1.934 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2Cc2cccc(C[NH+](C)C)c2)CC1 ZINC001507715541 1072772837 /nfs/dbraw/zinc/77/28/37/1072772837.db2.gz CPUMORFMAVIHSC-UHFFFAOYSA-N 2 2 458.570 1.791 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2CC[N@@H+]2CCOC(C)(C)C2)CC1 ZINC001507717916 1072778482 /nfs/dbraw/zinc/77/84/82/1072778482.db2.gz IZMHSZHMAGGUDF-UHFFFAOYSA-N 2 2 468.602 1.828 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2CC[N@H+]2CCOC(C)(C)C2)CC1 ZINC001507717916 1072778488 /nfs/dbraw/zinc/77/84/88/1072778488.db2.gz IZMHSZHMAGGUDF-UHFFFAOYSA-N 2 2 468.602 1.828 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCC[NH+]2CCCCC2)CC1 ZINC001507718309 1072779443 /nfs/dbraw/zinc/77/94/43/1072779443.db2.gz NXDPWEJYMOUBQU-UHFFFAOYSA-N 2 2 499.685 1.827 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@H+]2CCC[C@H](C)C2)CC1 ZINC001507721551 1072785840 /nfs/dbraw/zinc/78/58/40/1072785840.db2.gz VXVWLZHTPCOEPK-FQEVSTJZSA-N 2 2 470.643 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC001507721551 1072785854 /nfs/dbraw/zinc/78/58/54/1072785854.db2.gz VXVWLZHTPCOEPK-FQEVSTJZSA-N 2 2 470.643 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC001507721918 1072787435 /nfs/dbraw/zinc/78/74/35/1072787435.db2.gz NDLQAPQMRRUUKZ-PXNSSMCTSA-N 2 2 477.610 1.086 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC[N@@H+](C)CCCC)CC1 ZINC001507723466 1072791127 /nfs/dbraw/zinc/79/11/27/1072791127.db2.gz JKWZHIMFWAWWDR-UHFFFAOYSA-N 2 2 472.663 1.725 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC[N@H+](C)CCCC)CC1 ZINC001507723466 1072791137 /nfs/dbraw/zinc/79/11/37/1072791137.db2.gz JKWZHIMFWAWWDR-UHFFFAOYSA-N 2 2 472.663 1.725 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(CC)c(=O)c4ccccc43)n2CC[N@H+](C)C(C)C)CC1 ZINC001507723418 1072791303 /nfs/dbraw/zinc/79/13/03/1072791303.db2.gz HPVAXEUEQROOIM-UHFFFAOYSA-N 2 2 462.602 1.770 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(CC)c(=O)c4ccccc43)n2CC[N@@H+](C)C(C)C)CC1 ZINC001507723418 1072791312 /nfs/dbraw/zinc/79/13/12/1072791312.db2.gz HPVAXEUEQROOIM-UHFFFAOYSA-N 2 2 462.602 1.770 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cc3ccccc3F)n2CC2(O)CC[NH+](C(C)C)CC2)CC1 ZINC001507724671 1072793176 /nfs/dbraw/zinc/79/31/76/1072793176.db2.gz VAIYOKVWYZAQCO-UHFFFAOYSA-N 2 2 454.594 1.999 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(OCC[NH+](C)C)cc2)CC1 ZINC001507727208 1072795826 /nfs/dbraw/zinc/79/58/26/1072795826.db2.gz ORPGGXQGZKRDKJ-UHFFFAOYSA-N 2 2 465.602 1.144 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCCOC3)n2Cc2ccccc2OCC[NH+](C)C)CC1 ZINC001507731797 1072801031 /nfs/dbraw/zinc/80/10/31/1072801031.db2.gz PHHSCGYUOUZTEU-JOCHJYFZSA-N 2 2 452.603 1.916 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COCC)n2CCC[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC001507732621 1072801876 /nfs/dbraw/zinc/80/18/76/1072801876.db2.gz IKAIFLKDADBZRV-UHFFFAOYSA-N 2 2 451.619 1.782 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@@H+]2CCOCC2(C)C)CC1 ZINC001504911151 1071866285 /nfs/dbraw/zinc/86/62/85/1071866285.db2.gz QOQUECPTTSDTSM-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP COCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+]2CCOCC2(C)C)CC1 ZINC001504911151 1071866290 /nfs/dbraw/zinc/86/62/90/1071866290.db2.gz QOQUECPTTSDTSM-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC001507716407 1072774833 /nfs/dbraw/zinc/77/48/33/1072774833.db2.gz QNTKRZNJHHFXNA-PMACEKPBSA-N 2 2 459.639 1.451 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H](C)C[NH+]2CCCCC2)CC1 ZINC001507716249 1072774953 /nfs/dbraw/zinc/77/49/53/1072774953.db2.gz PBWXHYGOYAIAFA-FQEVSTJZSA-N 2 2 450.591 1.803 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(OC)c3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507717689 1072777447 /nfs/dbraw/zinc/77/74/47/1072777447.db2.gz FSABABZGORHTPY-QHCPKHFHSA-N 2 2 479.629 1.652 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(OC)c3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507717689 1072777463 /nfs/dbraw/zinc/77/74/63/1072777463.db2.gz FSABABZGORHTPY-QHCPKHFHSA-N 2 2 479.629 1.652 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCN2CC[N@H+](C)C(C)(C)C2)CC1 ZINC001507720625 1072783802 /nfs/dbraw/zinc/78/38/02/1072783802.db2.gz VEEBWJSMWGEQEI-RUZDIDTESA-N 2 2 473.666 1.100 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCN2CC[N@@H+](C)C(C)(C)C2)CC1 ZINC001507720625 1072783822 /nfs/dbraw/zinc/78/38/22/1072783822.db2.gz VEEBWJSMWGEQEI-RUZDIDTESA-N 2 2 473.666 1.100 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc43)n2CC[N@@H+](C)CCOC)CC1 ZINC001507723642 1072791876 /nfs/dbraw/zinc/79/18/76/1072791876.db2.gz PIOFBPBREVNSSJ-UHFFFAOYSA-N 2 2 492.628 1.569 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc43)n2CC[N@H+](C)CCOC)CC1 ZINC001507723642 1072791884 /nfs/dbraw/zinc/79/18/84/1072791884.db2.gz PIOFBPBREVNSSJ-UHFFFAOYSA-N 2 2 492.628 1.569 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3cccc(C)c3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507727773 1072795713 /nfs/dbraw/zinc/79/57/13/1072795713.db2.gz TYSCZPUTWGSXAH-DEOSSOPVSA-N 2 2 493.656 1.863 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3cccc(C)c3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507727773 1072795728 /nfs/dbraw/zinc/79/57/28/1072795728.db2.gz TYSCZPUTWGSXAH-DEOSSOPVSA-N 2 2 493.656 1.863 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3cccc(C)c3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507727842 1072796212 /nfs/dbraw/zinc/79/62/12/1072796212.db2.gz TYSCZPUTWGSXAH-XMMPIXPASA-N 2 2 493.656 1.863 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COc3cccc(C)c3)n2CCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001507727842 1072796236 /nfs/dbraw/zinc/79/62/36/1072796236.db2.gz TYSCZPUTWGSXAH-XMMPIXPASA-N 2 2 493.656 1.863 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COCC)n2Cc2ccccc2C[N@@H+]2CCC[C@@H]2CO)CC1 ZINC001507732904 1072802197 /nfs/dbraw/zinc/80/21/97/1072802197.db2.gz VGYUXJXYXSOYFT-HSZRJFAPSA-N 2 2 452.603 1.575 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(COCC)n2Cc2ccccc2C[N@H+]2CCC[C@@H]2CO)CC1 ZINC001507732904 1072802200 /nfs/dbraw/zinc/80/22/00/1072802200.db2.gz VGYUXJXYXSOYFT-HSZRJFAPSA-N 2 2 452.603 1.575 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCCC[NH+]2CCCC2)CC1 ZINC001507716006 1072774028 /nfs/dbraw/zinc/77/40/28/1072774028.db2.gz LAGMBDDNYKCUTJ-UHFFFAOYSA-N 2 2 450.591 1.947 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(Br)cn3C)n2CCC[N@@H+](C)CCOC)CC1 ZINC001507717377 1072776940 /nfs/dbraw/zinc/77/69/40/1072776940.db2.gz ACDXSEKPICBYEZ-UHFFFAOYSA-N 2 2 478.439 1.770 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(Br)cn3C)n2CCC[N@H+](C)CCOC)CC1 ZINC001507717377 1072776953 /nfs/dbraw/zinc/77/69/53/1072776953.db2.gz ACDXSEKPICBYEZ-UHFFFAOYSA-N 2 2 478.439 1.770 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CCOCC[NH+](C)C)CC1 ZINC001507717912 1072778730 /nfs/dbraw/zinc/77/87/30/1072778730.db2.gz IYZGBPSCVNJYGV-UHFFFAOYSA-N 2 2 450.385 1.369 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC001507720259 1072783226 /nfs/dbraw/zinc/78/32/26/1072783226.db2.gz CGOWHHGLHHHYGR-OAQYLSRUSA-N 2 2 499.685 1.556 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)[NH2+][C@@H](C)c2ccccc2)CC1 ZINC001507720415 1072784141 /nfs/dbraw/zinc/78/41/41/1072784141.db2.gz DINLMDANCOGXRT-PMACEKPBSA-N 2 2 487.674 1.773 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2CC[N@@H+](CC)CCC)CC1 ZINC001507723423 1072791163 /nfs/dbraw/zinc/79/11/63/1072791163.db2.gz ICVZCPQAMVISTM-UHFFFAOYSA-N 2 2 462.602 1.679 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc43)n2CC[N@H+](CC)CCC)CC1 ZINC001507723423 1072791173 /nfs/dbraw/zinc/79/11/73/1072791173.db2.gz ICVZCPQAMVISTM-UHFFFAOYSA-N 2 2 462.602 1.679 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CCC[N@@H+]2CCCO[C@@H](C)C2)CC1 ZINC001507727693 1072795803 /nfs/dbraw/zinc/79/58/03/1072795803.db2.gz SGRSOYMQUPTLIY-FQEVSTJZSA-N 2 2 485.658 1.526 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(CNC(=O)c3cccs3)n2CCC[N@H+]2CCCO[C@@H](C)C2)CC1 ZINC001507727693 1072795809 /nfs/dbraw/zinc/79/58/09/1072795809.db2.gz SGRSOYMQUPTLIY-FQEVSTJZSA-N 2 2 485.658 1.526 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001507730912 1072800160 /nfs/dbraw/zinc/80/01/60/1072800160.db2.gz YQAUDFJPRVDJET-SFTDATJTSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001507730912 1072800162 /nfs/dbraw/zinc/80/01/62/1072800162.db2.gz YQAUDFJPRVDJET-SFTDATJTSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507731387 1072800421 /nfs/dbraw/zinc/80/04/21/1072800421.db2.gz HEPVAWSRFRJWJR-CJFMBICVSA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001507731387 1072800423 /nfs/dbraw/zinc/80/04/23/1072800423.db2.gz HEPVAWSRFRJWJR-CJFMBICVSA-N 2 2 487.649 1.214 20 30 JDEDLP Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164825631 720428877 /nfs/dbraw/zinc/42/88/77/720428877.db2.gz ODZDCFRGWXBTQP-LJQANCHMSA-N 2 2 451.575 1.175 20 30 JDEDLP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2CC[NH+]2CCN(C(C)=O)CC2)CC1 ZINC001503217987 1071169044 /nfs/dbraw/zinc/16/90/44/1071169044.db2.gz FCBFKNSVSBQHTB-UHFFFAOYSA-N 2 2 480.617 1.139 20 30 JDEDLP COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001504853996 1071759915 /nfs/dbraw/zinc/75/99/15/1071759915.db2.gz LILIRCJYWMAHEK-XMMPIXPASA-N 2 2 480.661 2.000 20 30 JDEDLP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]([NH+]2CCN(C(C)C)CC2)C1 ZINC001504853996 1071759931 /nfs/dbraw/zinc/75/99/31/1071759931.db2.gz LILIRCJYWMAHEK-XMMPIXPASA-N 2 2 480.661 2.000 20 30 JDEDLP CN(CC[NH+]1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1([NH+](C)C)CCSC1 ZINC001503620804 1071913180 /nfs/dbraw/zinc/91/31/80/1071913180.db2.gz INDFYVOAEFRPKV-DEOSSOPVSA-N 2 2 485.658 1.934 20 30 JDEDLP CN(CC[NH+]1CCOCC1)c1nnc(-c2ccc(C#N)cc2)n1CC[N@@H+]1CCOCC1(C)C ZINC001503619719 1071909883 /nfs/dbraw/zinc/90/98/83/1071909883.db2.gz JKTLTFZICIOAKF-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP CN(CC[NH+]1CCOCC1)c1nnc(-c2ccc(C#N)cc2)n1CC[N@H+]1CCOCC1(C)C ZINC001503619719 1071909891 /nfs/dbraw/zinc/90/98/91/1071909891.db2.gz JKTLTFZICIOAKF-UHFFFAOYSA-N 2 2 453.591 1.696 20 30 JDEDLP CC(C)[NH+]1CCC(N2CC[NH+](CC(=O)N3CCN([C@H](C#N)c4cccs4)CC3)CC2)CC1 ZINC001473290060 1069117377 /nfs/dbraw/zinc/11/73/77/1069117377.db2.gz UOFBERNWOGTNTD-JOCHJYFZSA-N 2 2 458.676 1.947 20 30 JDEDLP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@@H+]1CCOC[C@@H]1C ZINC001507543196 1072605696 /nfs/dbraw/zinc/60/56/96/1072605696.db2.gz VIRHKGRGHQUSGB-PKTZIBPZSA-N 2 2 465.646 1.821 20 30 JDEDLP C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CC[N@H+]1CCOC[C@@H]1C ZINC001507543196 1072605731 /nfs/dbraw/zinc/60/57/31/1072605731.db2.gz VIRHKGRGHQUSGB-PKTZIBPZSA-N 2 2 465.646 1.821 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H](C)C[NH+]2CCCCC2)CC1 ZINC001507716253 1072775025 /nfs/dbraw/zinc/77/50/25/1072775025.db2.gz PBWXHYGOYAIAFA-HXUWFJFHSA-N 2 2 450.591 1.803 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(Br)c3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507717410 1072776840 /nfs/dbraw/zinc/77/68/40/1072776840.db2.gz BQVFYUZTUNFTKN-NRFANRHFSA-N 2 2 459.392 1.529 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(Br)c3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001507717410 1072776843 /nfs/dbraw/zinc/77/68/43/1072776843.db2.gz BQVFYUZTUNFTKN-NRFANRHFSA-N 2 2 459.392 1.529 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CC(C)(C)[NH+]2CCC(OC)CC2)CC1 ZINC001507718660 1072779978 /nfs/dbraw/zinc/77/99/78/1072779978.db2.gz FRXDQTCTJRFCJZ-AREMUKBSSA-N 2 2 488.677 1.963 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)[NH2+][C@H](C)c2ccccc2)CC1 ZINC001507720425 1072783956 /nfs/dbraw/zinc/78/39/56/1072783956.db2.gz DINLMDANCOGXRT-WOJBJXKFSA-N 2 2 487.674 1.773 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@@H+](C)CCCC)CC1 ZINC001507721315 1072784773 /nfs/dbraw/zinc/78/47/73/1072784773.db2.gz ROAGBZXGYFFFGI-UHFFFAOYSA-N 2 2 458.632 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@H+](C)CCCC)CC1 ZINC001507721315 1072784791 /nfs/dbraw/zinc/78/47/91/1072784791.db2.gz ROAGBZXGYFFFGI-UHFFFAOYSA-N 2 2 458.632 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC001507721553 1072785679 /nfs/dbraw/zinc/78/56/79/1072785679.db2.gz VXVWLZHTPCOEPK-HXUWFJFHSA-N 2 2 470.643 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC001507721553 1072785692 /nfs/dbraw/zinc/78/56/92/1072785692.db2.gz VXVWLZHTPCOEPK-HXUWFJFHSA-N 2 2 470.643 1.836 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2CC2(O)CC[NH+](C(C)C)CC2)CC1 ZINC001507721636 1072786657 /nfs/dbraw/zinc/78/66/57/1072786657.db2.gz RMQZYXJORFGKGT-UHFFFAOYSA-N 2 2 482.629 1.953 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cn3nc(C)cc3C)n2Cc2cccc(OCC[NH+](C)C)c2)CC1 ZINC001507726178 1072794673 /nfs/dbraw/zinc/79/46/73/1072794673.db2.gz GYZQXGXTYJRRIC-UHFFFAOYSA-N 2 2 476.629 1.884 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cc3csc(C)n3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507728112 1072796984 /nfs/dbraw/zinc/79/69/84/1072796984.db2.gz OUPWXSYZEPGPCT-NRFANRHFSA-N 2 2 484.674 1.332 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc(Cc3csc(C)n3)n2CCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001507728112 1072797007 /nfs/dbraw/zinc/79/70/07/1072797007.db2.gz OUPWXSYZEPGPCT-NRFANRHFSA-N 2 2 484.674 1.332 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001507730909 1072799689 /nfs/dbraw/zinc/79/96/89/1072799689.db2.gz YQAUDFJPRVDJET-LEWJYISDSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@H]2CCC[N@@H+]2CC)CC1 ZINC001507730909 1072799703 /nfs/dbraw/zinc/79/97/03/1072799703.db2.gz YQAUDFJPRVDJET-LEWJYISDSA-N 2 2 487.649 1.826 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001507731390 1072800496 /nfs/dbraw/zinc/80/04/96/1072800496.db2.gz HEPVAWSRFRJWJR-NLFFAJNJSA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001507731390 1072800498 /nfs/dbraw/zinc/80/04/98/1072800498.db2.gz HEPVAWSRFRJWJR-NLFFAJNJSA-N 2 2 487.649 1.214 20 30 JDEDLP C#CC[NH+]1CCN(c2nnc([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)n2CC[NH+]2CCSCC2)CC1 ZINC001507732615 1072801815 /nfs/dbraw/zinc/80/18/15/1072801815.db2.gz IIQUIDYLOFIJSO-BGYRXZFFSA-N 2 2 489.690 1.853 20 30 JDEDLP Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncc3c(c1C#N)CCC[NH2+]C3)C2 ZINC001164825623 720429216 /nfs/dbraw/zinc/42/92/16/720429216.db2.gz ODZDCFRGWXBTQP-IBGZPJMESA-N 2 2 451.575 1.175 20 30 JDEDLP