smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(-c2ccc(OCCC[N@@H+]3CCCN(C(=O)[C@@H](Cc4cscn4)NC(=O)c4ccco4)CC3)cc2)cc1 ZINC000003964450 561691378 /nfs/dbraw/zinc/69/13/78/561691378.db2.gz ZZPXXWARRVDGQK-GDLZYMKVSA-N 1 1 583.714 4.619 1 30 KJEFMO COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2[nH+]c(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035693 561704778 /nfs/dbraw/zinc/70/47/78/561704778.db2.gz FFINEZKLZBBAOO-MCFVQZBXSA-N 1 1 570.756 4.643 1 30 KJEFMO COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4[nH+]c(C)c(C)cc43)[C@@H]2O)c1 ZINC000008035707 561704747 /nfs/dbraw/zinc/70/47/47/561704747.db2.gz OQCLWPPJNYTFNO-AHPXHXAKSA-N 1 1 517.626 4.772 1 30 KJEFMO CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CC[N@H+]2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008035763 561704855 /nfs/dbraw/zinc/70/48/55/561704855.db2.gz WGCFLVZYYXDOOX-ZCCVPCTFSA-N 1 1 701.773 4.639 1 30 KJEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccccc1O)Nc1ccccc1 ZINC000013489676 561716031 /nfs/dbraw/zinc/71/60/31/561716031.db2.gz YUQZQAGAQUEFRO-SXOMAYOGSA-N 1 1 529.710 4.891 1 30 KJEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1cccc(O)c1)Nc1ccccc1 ZINC000013489677 561716021 /nfs/dbraw/zinc/71/60/21/561716021.db2.gz LUXLLTJTBWVYLH-SXOMAYOGSA-N 1 1 529.710 4.891 1 30 KJEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccc(O)cc1)Nc1ccccc1 ZINC000013489678 561715954 /nfs/dbraw/zinc/71/59/54/561715954.db2.gz YYOVPCXQEQNQFG-SXOMAYOGSA-N 1 1 529.710 4.891 1 30 KJEFMO O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(NC(=[NH+]C2CCCCC2)N2CCNCC2)cc1 ZINC000013581440 561720052 /nfs/dbraw/zinc/72/00/52/561720052.db2.gz YEXGHTGVNJDCFJ-UHFFFAOYSA-N 1 1 502.490 4.972 1 30 KJEFMO COC(=O)[C@H](CCSC)[N@@H+](Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013586738 561720537 /nfs/dbraw/zinc/72/05/37/561720537.db2.gz NQWIMMAFBCNASI-LJAQVGFWSA-N 1 1 531.726 4.564 1 30 KJEFMO COC(=O)[C@H](CCSC)[N@H+](Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013586738 561720536 /nfs/dbraw/zinc/72/05/36/561720536.db2.gz NQWIMMAFBCNASI-LJAQVGFWSA-N 1 1 531.726 4.564 1 30 KJEFMO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)c1 ZINC000013641340 561722158 /nfs/dbraw/zinc/72/21/58/561722158.db2.gz PGNSWMRBUZTYDX-VAWGVZAWSA-N 1 1 516.539 4.737 1 30 KJEFMO C=CCNc1nc(NCC=C)nc(N2CCC([N@@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650763 561723031 /nfs/dbraw/zinc/72/30/31/561723031.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 1 1 509.702 4.899 1 30 KJEFMO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013761224 561727805 /nfs/dbraw/zinc/72/78/05/561727805.db2.gz DVOIJAPNWLCYFS-ADNBMCCVSA-N 1 1 505.614 4.886 1 30 KJEFMO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013761225 561727781 /nfs/dbraw/zinc/72/77/81/561727781.db2.gz DVOIJAPNWLCYFS-UUJPRRBXSA-N 1 1 505.614 4.886 1 30 KJEFMO COc1cc(Nc2c(C#N)cnc3cc4c(cc32)ncn4CC[NH+]2CCOCC2)c(Br)cc1Cl ZINC000014945333 561743005 /nfs/dbraw/zinc/74/30/05/561743005.db2.gz HKDZUPNWXCXSMG-UHFFFAOYSA-N 1 1 541.837 4.956 1 30 KJEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947388 561744754 /nfs/dbraw/zinc/74/47/54/561744754.db2.gz LDYLCLZQCXSJGH-YSMPRRRNSA-N 1 1 562.619 4.948 1 30 KJEFMO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(CCO)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357815 561761759 /nfs/dbraw/zinc/76/17/59/561761759.db2.gz GCFYFSXVZCZHBK-UHFFFAOYSA-N 1 1 560.482 4.553 1 30 KJEFMO CCCC[N@@H+](Cc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1 ZINC000026150534 561767528 /nfs/dbraw/zinc/76/75/28/561767528.db2.gz AFKZMCJXPAWBQB-NDEPHWFRSA-N 1 1 547.725 4.630 1 30 KJEFMO CCCC[N@H+](Cc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1 ZINC000026150534 561767527 /nfs/dbraw/zinc/76/75/27/561767527.db2.gz AFKZMCJXPAWBQB-NDEPHWFRSA-N 1 1 547.725 4.630 1 30 KJEFMO C=CC(=O)Nc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000026731886 561816767 /nfs/dbraw/zinc/81/67/67/561816767.db2.gz FODAAEGGNDJNFL-UHFFFAOYSA-N 1 1 509.969 4.868 1 30 KJEFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12 ZINC000026951419 561828999 /nfs/dbraw/zinc/82/89/99/561828999.db2.gz OJTUGLWRBRZNQP-UHFFFAOYSA-N 1 1 614.746 4.778 1 30 KJEFMO COc1cc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN3CCCC3)C2)cc(OC)c1OC ZINC000027083935 561835864 /nfs/dbraw/zinc/83/58/64/561835864.db2.gz PSMCSPYOORUACQ-DHGRQILESA-N 1 1 540.060 4.923 1 30 KJEFMO COc1cc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=N/CCC[NH+]3CCCC3)C2)cc(OC)c1OC ZINC000027083935 561835863 /nfs/dbraw/zinc/83/58/63/561835863.db2.gz PSMCSPYOORUACQ-DHGRQILESA-N 1 1 540.060 4.923 1 30 KJEFMO COc1cc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN3CCCC3)C2)cc(OC)c1OC ZINC000027083942 561835880 /nfs/dbraw/zinc/83/58/80/561835880.db2.gz PSMCSPYOORUACQ-YMZTYVNRSA-N 1 1 540.060 4.923 1 30 KJEFMO COc1cc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=N/CCC[NH+]3CCCC3)C2)cc(OC)c1OC ZINC000027083942 561835878 /nfs/dbraw/zinc/83/58/78/561835878.db2.gz PSMCSPYOORUACQ-YMZTYVNRSA-N 1 1 540.060 4.923 1 30 KJEFMO CCN(CC)CC/[NH+]=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087777 561836719 /nfs/dbraw/zinc/83/67/19/561836719.db2.gz HOCBKJLIMSEOOC-AEYHNIDISA-N 1 1 528.049 4.779 1 30 KJEFMO CCN(CC)CC/[NH+]=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087783 561836826 /nfs/dbraw/zinc/83/68/26/561836826.db2.gz HOCBKJLIMSEOOC-GBFJIPRGSA-N 1 1 528.049 4.779 1 30 KJEFMO N/C(=N\O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(=[NH2+])NO)c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F ZINC000027093568 561837580 /nfs/dbraw/zinc/83/75/80/561837580.db2.gz GVWYIVARRNFICI-XWHIBYANSA-N 1 1 642.707 4.775 1 30 KJEFMO C=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027102550 561839141 /nfs/dbraw/zinc/83/91/41/561839141.db2.gz HRGWOBWNQPZNAE-VKQIGKSZSA-N 1 1 545.079 4.875 1 30 KJEFMO CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2cc2sc(NC(=O)C[NH+](CC)CC)nc21 ZINC000027180421 561841778 /nfs/dbraw/zinc/84/17/78/561841778.db2.gz NSWFOOMELVCWJF-UHFFFAOYSA-N 1 1 520.681 4.942 1 30 KJEFMO C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)C[N@H+]5CCC[C@@H](C)C5)sc4cc3s2)C1 ZINC000027189123 561843134 /nfs/dbraw/zinc/84/31/34/561843134.db2.gz GHCPSDMAOZHXOZ-HZPDHXFCSA-N 1 1 500.694 4.896 1 30 KJEFMO C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)C[N@@H+]5CCC[C@@H](C)C5)sc4cc3s2)C1 ZINC000027189123 561843133 /nfs/dbraw/zinc/84/31/33/561843133.db2.gz GHCPSDMAOZHXOZ-HZPDHXFCSA-N 1 1 500.694 4.896 1 30 KJEFMO C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)C[N@H+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843145 /nfs/dbraw/zinc/84/31/45/561843145.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 1 1 500.694 4.896 1 30 KJEFMO C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)C[N@@H+]5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843144 /nfs/dbraw/zinc/84/31/44/561843144.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 1 1 500.694 4.896 1 30 KJEFMO C[C@@H]1CCC[N@H+](CC(=O)Nc2nc3cc4nc(NC(=O)CN5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843143 /nfs/dbraw/zinc/84/31/43/561843143.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 1 1 500.694 4.896 1 30 KJEFMO C[C@@H]1CCC[N@@H+](CC(=O)Nc2nc3cc4nc(NC(=O)CN5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843142 /nfs/dbraw/zinc/84/31/42/561843142.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 1 1 500.694 4.896 1 30 KJEFMO COc1cc2c(cc1OCCC[N@H+]1CCCC[C@@H]1C)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299763 561848879 /nfs/dbraw/zinc/84/88/79/561848879.db2.gz SNGNZNPCCSZZBJ-QFIPXVFZSA-N 1 1 543.672 4.507 1 30 KJEFMO COc1cc2c(cc1OCCC[N@H+]1CCCC[C@H]1C)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299769 561848895 /nfs/dbraw/zinc/84/88/95/561848895.db2.gz SNGNZNPCCSZZBJ-JOCHJYFZSA-N 1 1 543.672 4.507 1 30 KJEFMO CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027320457 561852606 /nfs/dbraw/zinc/85/26/06/561852606.db2.gz PSMWETCHLLHYKZ-UHFFFAOYSA-N 1 1 605.695 4.951 1 30 KJEFMO COc1ccc(-c2c(C#N)c3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(C(=O)O[C@@H]2CCOC2)cn3Cc2ccccc2F)cc1 ZINC000027320658 561852579 /nfs/dbraw/zinc/85/25/79/561852579.db2.gz YYXLBWIDMLZERV-MUUNZHRXSA-N 1 1 635.696 4.851 1 30 KJEFMO COc1ccc(-c2c(C#N)c3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(C(=O)O[C@H]2CCOC2)cn3Cc2ccccc2F)cc1 ZINC000027320665 561852588 /nfs/dbraw/zinc/85/25/88/561852588.db2.gz YYXLBWIDMLZERV-NDEPHWFRSA-N 1 1 635.696 4.851 1 30 KJEFMO CCOC(=O)c1cn(Cc2ccccc2C#N)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027321994 561852762 /nfs/dbraw/zinc/85/27/62/561852762.db2.gz UPSDFJYPLKEVPC-UHFFFAOYSA-N 1 1 600.679 4.814 1 30 KJEFMO CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027325659 561853591 /nfs/dbraw/zinc/85/35/91/561853591.db2.gz NMZYKPCHWVJCJF-UHFFFAOYSA-N 1 1 575.669 4.943 1 30 KJEFMO CO[C@H]1[C@@H]([N@@H+](C)CCC#N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325676 561853602 /nfs/dbraw/zinc/85/36/02/561853602.db2.gz LGSHHKIOBFPSEK-HYABQPPKSA-N 1 1 519.605 4.980 1 30 KJEFMO CO[C@H]1[C@@H]([N@H+](C)CCC#N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325676 561853601 /nfs/dbraw/zinc/85/36/01/561853601.db2.gz LGSHHKIOBFPSEK-HYABQPPKSA-N 1 1 519.605 4.980 1 30 KJEFMO COc1ccc(C#Cc2ccc([S@@](C)=O)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722391 561880711 /nfs/dbraw/zinc/88/07/11/561880711.db2.gz WMKUABMVJOMHRV-CFCWSMIUSA-N 1 1 505.680 4.955 1 30 KJEFMO COc1ccc(C#Cc2ccc([S@](C)=O)cc2)c(C[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722398 561880726 /nfs/dbraw/zinc/88/07/26/561880726.db2.gz WMKUABMVJOMHRV-BUFIKQNTSA-N 1 1 505.680 4.955 1 30 KJEFMO COc1ccc(C#Cc2ccc([S@@](C)=O)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722404 561880752 /nfs/dbraw/zinc/88/07/52/561880752.db2.gz WMKUABMVJOMHRV-YMLFONJDSA-N 1 1 505.680 4.955 1 30 KJEFMO COc1ccc(C#Cc2ccc([S@](C)=O)cc2)c(C[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722411 561880760 /nfs/dbraw/zinc/88/07/60/561880760.db2.gz WMKUABMVJOMHRV-OBAIXPRGSA-N 1 1 505.680 4.955 1 30 KJEFMO C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[N@@H+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027728399 561881147 /nfs/dbraw/zinc/88/11/47/561881147.db2.gz DTMMAGTUWSXMSQ-HSZRJFAPSA-N 1 1 602.711 4.602 1 30 KJEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(F)(F)F)cc4)n3)ccc2O)CC1 ZINC000028251782 561910999 /nfs/dbraw/zinc/91/09/99/561910999.db2.gz SWCXUTJPLLTNTG-UHFFFAOYSA-N 1 1 568.526 4.769 1 30 KJEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(=O)c5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028257426 561911761 /nfs/dbraw/zinc/91/17/61/561911761.db2.gz UIOBXYCYXPMGCG-UHFFFAOYSA-N 1 1 604.637 4.981 1 30 KJEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028351230 561915518 /nfs/dbraw/zinc/91/55/18/561915518.db2.gz GZPFSVVEOIXUBD-LJAQVGFWSA-N 1 1 539.698 4.530 1 30 KJEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028351237 561915499 /nfs/dbraw/zinc/91/54/99/561915499.db2.gz GZPFSVVEOIXUBD-GDLZYMKVSA-N 1 1 539.698 4.530 1 30 KJEFMO Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CC[NH+](CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353242 561915739 /nfs/dbraw/zinc/91/57/39/561915739.db2.gz JHAHVLKYSUDAAD-PMERELPUSA-N 1 1 601.633 4.665 1 30 KJEFMO Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CC[NH+](CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353248 561915915 /nfs/dbraw/zinc/91/59/15/561915915.db2.gz JHAHVLKYSUDAAD-SSEXGKCCSA-N 1 1 601.633 4.665 1 30 KJEFMO CCCCC[N@H+]1CC[C@@](CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372169 561918494 /nfs/dbraw/zinc/91/84/94/561918494.db2.gz YDTKUAMJIYPIGB-LJAQVGFWSA-N 1 1 539.698 4.674 1 30 KJEFMO CCCCC[N@H+]1CC[C@](CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372177 561918482 /nfs/dbraw/zinc/91/84/82/561918482.db2.gz YDTKUAMJIYPIGB-GDLZYMKVSA-N 1 1 539.698 4.674 1 30 KJEFMO CC[C@@H](C)[N@H+]1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382650 561920363 /nfs/dbraw/zinc/92/03/63/561920363.db2.gz YVZMPLJZOFEXTN-KPURRNSFSA-N 1 1 539.698 4.815 1 30 KJEFMO CC[C@@H](C)[N@@H+]1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382650 561920362 /nfs/dbraw/zinc/92/03/62/561920362.db2.gz YVZMPLJZOFEXTN-KPURRNSFSA-N 1 1 539.698 4.815 1 30 KJEFMO CC[C@H](C)[N@H+]1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382659 561920367 /nfs/dbraw/zinc/92/03/67/561920367.db2.gz YVZMPLJZOFEXTN-PZGXJGMVSA-N 1 1 539.698 4.815 1 30 KJEFMO CC[C@H](C)[N@@H+]1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382659 561920366 /nfs/dbraw/zinc/92/03/66/561920366.db2.gz YVZMPLJZOFEXTN-PZGXJGMVSA-N 1 1 539.698 4.815 1 30 KJEFMO NC(=O)N(O)CCC#Cc1ccc(OCC[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028386100 561921117 /nfs/dbraw/zinc/92/11/17/561921117.db2.gz DGLAILDSPYOZLT-GDLZYMKVSA-N 1 1 533.072 4.638 1 30 KJEFMO C=CCOc1cc2[nH+]c(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OCC=C ZINC000028394548 561922957 /nfs/dbraw/zinc/92/29/57/561922957.db2.gz LOOYPVGCHMHTGQ-UHFFFAOYSA-N 1 1 557.676 4.520 1 30 KJEFMO Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000028472145 561927256 /nfs/dbraw/zinc/92/72/56/561927256.db2.gz NJLMTIXLUGKFMN-UXHLAJHPSA-N 1 1 501.553 4.708 1 30 KJEFMO CN1CC[NH+](CCOc2ccc(COc3ccccc3Nc3nc(C#N)nc4c3ncn4C3CCCC3)cc2)CC1 ZINC000028472406 561927262 /nfs/dbraw/zinc/92/72/62/561927262.db2.gz WAQLYLNMWXUBCF-UHFFFAOYSA-N 1 1 552.683 4.762 1 30 KJEFMO Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CC[NH+](Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1 ZINC000028473426 561927393 /nfs/dbraw/zinc/92/73/93/561927393.db2.gz KPVWAYGEVFLJAA-NJZRLIGZSA-N 1 1 533.673 4.644 1 30 KJEFMO N#Cc1ccccc1[C@@]12C[C@@H]1[C@H](N(CC[N@@H+]1CC[C@@H](O)C1)C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CC2 ZINC000028476652 561928260 /nfs/dbraw/zinc/92/82/60/561928260.db2.gz ZXXLRCVKQUILPH-JKWAAVNQSA-N 1 1 516.539 4.737 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028529308 561933972 /nfs/dbraw/zinc/93/39/72/561933972.db2.gz BFVBGCXATBAVRX-HHHXNRCGSA-N 1 1 551.474 4.608 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028529308 561933970 /nfs/dbraw/zinc/93/39/70/561933970.db2.gz BFVBGCXATBAVRX-HHHXNRCGSA-N 1 1 551.474 4.608 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028529361 561933996 /nfs/dbraw/zinc/93/39/96/561933996.db2.gz BFVBGCXATBAVRX-MHZLTWQESA-N 1 1 551.474 4.608 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028529361 561933994 /nfs/dbraw/zinc/93/39/94/561933994.db2.gz BFVBGCXATBAVRX-MHZLTWQESA-N 1 1 551.474 4.608 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[N@@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028529509 561934207 /nfs/dbraw/zinc/93/42/07/561934207.db2.gz BUGRTZMNHWAJRY-NDEPHWFRSA-N 1 1 565.501 4.999 1 30 KJEFMO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[N@@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028529827 561934423 /nfs/dbraw/zinc/93/44/23/561934423.db2.gz BUGRTZMNHWAJRY-MUUNZHRXSA-N 1 1 565.501 4.999 1 30 KJEFMO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028530103 561934616 /nfs/dbraw/zinc/93/46/16/561934616.db2.gz SXVNAXRSGNGEAG-SANMLTNESA-N 1 1 537.447 4.566 1 30 KJEFMO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028530103 561934615 /nfs/dbraw/zinc/93/46/15/561934615.db2.gz SXVNAXRSGNGEAG-SANMLTNESA-N 1 1 537.447 4.566 1 30 KJEFMO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028563623 561935495 /nfs/dbraw/zinc/93/54/95/561935495.db2.gz SXVNAXRSGNGEAG-AREMUKBSSA-N 1 1 537.447 4.566 1 30 KJEFMO N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)C[N@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028563623 561935494 /nfs/dbraw/zinc/93/54/94/561935494.db2.gz SXVNAXRSGNGEAG-AREMUKBSSA-N 1 1 537.447 4.566 1 30 KJEFMO COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000028639228 561942566 /nfs/dbraw/zinc/94/25/66/561942566.db2.gz XSJWOMAHMIQEAO-YTTGMZPUSA-N 1 1 561.686 4.694 1 30 KJEFMO CC(=O)N[C@@H]1CC[N@@H+](CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)C1 ZINC000028649853 561945671 /nfs/dbraw/zinc/94/56/71/561945671.db2.gz VYOBEEVHHNSQFO-NNGOBPNTSA-N 1 1 538.067 4.905 1 30 KJEFMO CC(=O)N[C@H]1CC[N@@H+](CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)C1 ZINC000028649857 561945692 /nfs/dbraw/zinc/94/56/92/561945692.db2.gz VYOBEEVHHNSQFO-SEZQQHBBSA-N 1 1 538.067 4.905 1 30 KJEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(Br)c2)CC3)c1 ZINC000028649943 561945708 /nfs/dbraw/zinc/94/57/08/561945708.db2.gz WVYKSNNPXHSIPD-SLFPBUGXSA-N 1 1 523.475 4.732 1 30 KJEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712535 561953074 /nfs/dbraw/zinc/95/30/74/561953074.db2.gz KXICGHQRVKMTGB-MMGPEKFASA-N 1 1 537.014 4.670 1 30 KJEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712536 561953077 /nfs/dbraw/zinc/95/30/77/561953077.db2.gz KXICGHQRVKMTGB-XAPOKAOCSA-N 1 1 537.014 4.670 1 30 KJEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712537 561953039 /nfs/dbraw/zinc/95/30/39/561953039.db2.gz DCPRHRQPOYXLOS-MMGPEKFASA-N 1 1 581.465 4.779 1 30 KJEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712538 561953062 /nfs/dbraw/zinc/95/30/62/561953062.db2.gz DCPRHRQPOYXLOS-XAPOKAOCSA-N 1 1 581.465 4.779 1 30 KJEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCC(c3ccccc3)CC2)CC[N@H+](C2CCCCC2)C1 ZINC000028817777 561965047 /nfs/dbraw/zinc/96/50/47/561965047.db2.gz FTVYXOCQYVLFCS-OPODTSSPSA-N 1 1 534.745 4.633 1 30 KJEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCC(c3ccccc3)CC2)CC[N@@H+](C2CCCCC2)C1 ZINC000028817777 561965045 /nfs/dbraw/zinc/96/50/45/561965045.db2.gz FTVYXOCQYVLFCS-OPODTSSPSA-N 1 1 534.745 4.633 1 30 KJEFMO C#CCNC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCC)cc3)c(C[N@@H+](C)Cc3ccccc3)n2c1=O ZINC000028825508 561970808 /nfs/dbraw/zinc/97/08/08/561970808.db2.gz WIIMOPLUSIGAGH-UHFFFAOYSA-N 1 1 637.691 4.626 1 30 KJEFMO C#CCNC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCC)cc3)c(C[N@H+](C)Cc3ccccc3)n2c1=O ZINC000028825508 561970806 /nfs/dbraw/zinc/97/08/06/561970806.db2.gz WIIMOPLUSIGAGH-UHFFFAOYSA-N 1 1 637.691 4.626 1 30 KJEFMO CCCCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949813 561980946 /nfs/dbraw/zinc/98/09/46/561980946.db2.gz IREKUKBOHRLNMW-SXOMAYOGSA-N 1 1 521.105 4.794 1 30 KJEFMO N#CCC1(C2CCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949820 561980909 /nfs/dbraw/zinc/98/09/09/561980909.db2.gz INUXQJJHMOGPLU-IZLXSDGUSA-N 1 1 533.116 4.794 1 30 KJEFMO CO/N=C(\c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2C[NH3+])CC1 ZINC000028950249 561981211 /nfs/dbraw/zinc/98/12/11/561981211.db2.gz LKJQBYPVUKVMQU-GMEAVFFOSA-N 1 1 568.556 4.674 1 30 KJEFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000028968068 561985483 /nfs/dbraw/zinc/98/54/83/561985483.db2.gz MLBHNPAXTLCWTO-VCXVHRGASA-N 1 1 668.864 4.854 1 30 KJEFMO NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1 ZINC000029040179 561990544 /nfs/dbraw/zinc/99/05/44/561990544.db2.gz XWWAMKGNSKOVNS-UHFFFAOYSA-N 1 1 516.399 4.637 1 30 in-vitro KJEFMO NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000029040182 561990530 /nfs/dbraw/zinc/99/05/30/561990530.db2.gz KOWPCEPSFLEGHR-UHFFFAOYSA-N 1 1 516.399 4.637 1 30 KJEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2cccnc2)cc1 ZINC000029208434 562005430 /nfs/dbraw/zinc/00/54/30/562005430.db2.gz KFOLNPBBIZYUEJ-UHFFFAOYSA-N 1 1 509.610 4.946 1 30 KJEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccccn2)cc1 ZINC000029209934 562005697 /nfs/dbraw/zinc/00/56/97/562005697.db2.gz HXESXTKTHOPRIA-UHFFFAOYSA-N 1 1 509.610 4.946 1 30 KJEFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccncc2)cc1 ZINC000029213904 562006183 /nfs/dbraw/zinc/00/61/83/562006183.db2.gz YWMGQGRFIAHXCH-UHFFFAOYSA-N 1 1 509.610 4.946 1 30 KJEFMO COc1ccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1O ZINC000029319743 562012894 /nfs/dbraw/zinc/01/28/94/562012894.db2.gz PTANOMSMMXJIIK-SXOMAYOGSA-N 1 1 559.736 4.900 1 30 KJEFMO COc1cc(O)ccc1C[N@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029329861 562013761 /nfs/dbraw/zinc/01/37/61/562013761.db2.gz XRVWCDCCYFTKBD-SXOMAYOGSA-N 1 1 559.736 4.900 1 30 KJEFMO N#Cc1ccccc1C[N@@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029336774 562014406 /nfs/dbraw/zinc/01/44/06/562014406.db2.gz QPFGCOABLMFUKY-WDYNHAJCSA-N 1 1 538.721 4.646 1 30 KJEFMO N#Cc1ccccc1C[N@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029336774 562014405 /nfs/dbraw/zinc/01/44/05/562014405.db2.gz QPFGCOABLMFUKY-WDYNHAJCSA-N 1 1 538.721 4.646 1 30 KJEFMO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1 ZINC000029336781 562014423 /nfs/dbraw/zinc/01/44/23/562014423.db2.gz KWTQGLVVTZSHPB-WDYNHAJCSA-N 1 1 538.721 4.646 1 30 KJEFMO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@@H+]1Cc1ccc(O)c(O)c1)Nc1ccccc1 ZINC000029337211 562014558 /nfs/dbraw/zinc/01/45/58/562014558.db2.gz PJPZZKWVPQUGOC-FTJBHMTQSA-N 1 1 545.709 4.597 1 30 KJEFMO COc1cccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O ZINC000029340198 562015075 /nfs/dbraw/zinc/01/50/75/562015075.db2.gz UZPYPPGLDSPJQD-SXOMAYOGSA-N 1 1 559.736 4.900 1 30 KJEFMO Cn1cncc1[C@@H](OCc1nc(N2CC[NH+](C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340221 562015054 /nfs/dbraw/zinc/01/50/54/562015054.db2.gz KFYACKONMAAENB-LJAQVGFWSA-N 1 1 538.055 4.937 1 30 KJEFMO Cn1cncc1[C@H](OCc1nc(N2CC[NH+](C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340224 562015106 /nfs/dbraw/zinc/01/51/06/562015106.db2.gz KFYACKONMAAENB-GDLZYMKVSA-N 1 1 538.055 4.937 1 30 KJEFMO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029345281 562016083 /nfs/dbraw/zinc/01/60/83/562016083.db2.gz ZQKCONXBXANDCU-WDYNHAJCSA-N 1 1 538.721 4.646 1 30 KJEFMO CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000029551290 562031038 /nfs/dbraw/zinc/03/10/38/562031038.db2.gz HQFUINJGHRJKJL-MUQYBZNMSA-N 1 1 682.891 4.943 1 30 KJEFMO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000029551290 562031037 /nfs/dbraw/zinc/03/10/37/562031037.db2.gz HQFUINJGHRJKJL-MUQYBZNMSA-N 1 1 682.891 4.943 1 30 KJEFMO [NH2+]=C(NCCC[NH+]1CCOCC1)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802648 562042098 /nfs/dbraw/zinc/04/20/98/562042098.db2.gz LWUYQFYFMBLNEN-UHFFFAOYSA-N 1 1 522.458 4.707 1 30 KJEFMO C[NH+]1CCN(CCCNC(=[NH2+])c2c(=O)[n-]sc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 ZINC000034802651 562042133 /nfs/dbraw/zinc/04/21/33/562042133.db2.gz DKNBBJIUOACTGI-UHFFFAOYSA-N 1 1 535.501 4.622 1 30 KJEFMO C[C@@H]1C[N@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)C[C@H](C)N1 ZINC000034885078 562043937 /nfs/dbraw/zinc/04/39/37/562043937.db2.gz XXPSEBVBYDPVQD-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)C[C@H](C)N1 ZINC000034885078 562043936 /nfs/dbraw/zinc/04/39/36/562043936.db2.gz XXPSEBVBYDPVQD-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1 ZINC000036089442 562046925 /nfs/dbraw/zinc/04/69/25/562046925.db2.gz XPUQEVDLHMPVLH-UHFFFAOYSA-N 1 1 505.409 4.987 1 30 KJEFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1 ZINC000036089444 562046939 /nfs/dbraw/zinc/04/69/39/562046939.db2.gz XARLOJXBQSKXEP-UHFFFAOYSA-N 1 1 505.409 4.987 1 30 KJEFMO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269694 562053025 /nfs/dbraw/zinc/05/30/25/562053025.db2.gz DVOIJAPNWLCYFS-BMCCQLAQSA-N 1 1 505.614 4.886 1 30 KJEFMO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000036269715 562053055 /nfs/dbraw/zinc/05/30/55/562053055.db2.gz DVOIJAPNWLCYFS-UJEGMXNQSA-N 1 1 505.614 4.886 1 30 KJEFMO CO/N=C/c1cccc([C@@]23C[C@@H]2C[C@H](N(CCC[NH+]2CCN(C)CC2)c2nc4cc(F)c(F)cc4[nH]2)CC3)c1 ZINC000036351717 562059122 /nfs/dbraw/zinc/05/91/22/562059122.db2.gz DCXKBEUXVLUXJH-IMDNPUKISA-N 1 1 536.671 4.776 1 30 KJEFMO CN1CC[NH+](CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351820 562059323 /nfs/dbraw/zinc/05/93/23/562059323.db2.gz WMQCKWJLBLXVCD-QFWOEDSFSA-N 1 1 504.629 4.667 1 30 KJEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000038149172 562065884 /nfs/dbraw/zinc/06/58/84/562065884.db2.gz HZZGFQQKJOCBJU-VBIAOCTNSA-N 1 1 552.679 4.841 1 30 KJEFMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccnc2ccc(OC)cc21 ZINC000039930661 562073213 /nfs/dbraw/zinc/07/32/13/562073213.db2.gz HFYONUJFKSFYJJ-JTSNXCRFSA-N 1 1 518.526 4.854 1 30 KJEFMO C[C@@H]1C[N@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1 ZINC000040394702 562074169 /nfs/dbraw/zinc/07/41/69/562074169.db2.gz WBNXTSDDTBMKTM-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)N1 ZINC000040394702 562074166 /nfs/dbraw/zinc/07/41/66/562074166.db2.gz WBNXTSDDTBMKTM-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)C[N@H+](C)[C@]32c3ccccc3N(C)C2=O)cc1 ZINC000040409075 562075199 /nfs/dbraw/zinc/07/51/99/562075199.db2.gz SBWBLJKEYAWNNN-ZRZUWXADSA-N 1 1 505.662 4.789 1 30 KJEFMO CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000040865742 562081329 /nfs/dbraw/zinc/08/13/29/562081329.db2.gz HRLIWICWYOLOKI-KGMUTJDBSA-N 1 1 501.677 4.803 1 30 KJEFMO CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)[C@H](c1ccccc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000040874518 562081937 /nfs/dbraw/zinc/08/19/37/562081937.db2.gz KJKWVGQLRSFJEL-XKYUPGDNSA-N 1 1 505.574 4.733 1 30 KJEFMO C[C@@H]1C[N@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1 ZINC000040892203 562082769 /nfs/dbraw/zinc/08/27/69/562082769.db2.gz QGFMYXAFRGXVCK-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO C[C@@H]1C[N@@H+](Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)N1 ZINC000040892203 562082767 /nfs/dbraw/zinc/08/27/67/562082767.db2.gz QGFMYXAFRGXVCK-ZRZAMGCNSA-N 1 1 508.670 4.519 1 30 KJEFMO C=CC[N@H+](Cc1ccc(C(=O)Oc2ccc(C(=O)OCCC)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043059045 562645096 /nfs/dbraw/zinc/64/50/96/562645096.db2.gz KEYITLZAEKTZND-YTTGMZPUSA-N 1 1 590.627 4.918 1 30 KJEFMO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H](N)CS)[C@@H](C)CC ZINC000043427259 562648482 /nfs/dbraw/zinc/64/84/82/562648482.db2.gz KQYCYLPWYKLMEZ-BJNPORTCSA-N 1 1 638.985 4.897 1 30 KJEFMO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H](N)CS)[C@H](C)CC ZINC000043427261 562648489 /nfs/dbraw/zinc/64/84/89/562648489.db2.gz KQYCYLPWYKLMEZ-KMMGOQOWSA-N 1 1 638.985 4.897 1 30 KJEFMO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)[C@@H](C)CC ZINC000043427263 562648477 /nfs/dbraw/zinc/64/84/77/562648477.db2.gz KQYCYLPWYKLMEZ-CUDBEOHFSA-N 1 1 638.985 4.897 1 30 KJEFMO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)[C@H](C)CC ZINC000043427265 562648492 /nfs/dbraw/zinc/64/84/92/562648492.db2.gz KQYCYLPWYKLMEZ-WJBPYKOESA-N 1 1 638.985 4.897 1 30 KJEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccc(-c3ccccc3)cc2)nn1 ZINC000044281409 562653101 /nfs/dbraw/zinc/65/31/01/562653101.db2.gz LPWIQQNUDNEOTP-ZPOFIHGWSA-N 1 1 581.761 4.803 1 30 KJEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccc(-c3ccccc3)cc2)nn1 ZINC000044281418 562653116 /nfs/dbraw/zinc/65/31/16/562653116.db2.gz LPWIQQNUDNEOTP-WVCQCPNKSA-N 1 1 581.761 4.803 1 30 KJEFMO COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000044351051 562654451 /nfs/dbraw/zinc/65/44/51/562654451.db2.gz QLJDASOPJLBJIO-BCMWNYSCSA-N 1 1 549.671 4.698 1 30 KJEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CC[N@@H+](C)CCc2ccccc2)nn1 ZINC000044405478 562656720 /nfs/dbraw/zinc/65/67/20/562656720.db2.gz OVVBSKHYARCKLZ-QKENHZOPSA-N 1 1 527.713 4.598 1 30 KJEFMO CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccc(Cl)cc3Cl)s2)cc1 ZINC000044431790 562657921 /nfs/dbraw/zinc/65/79/21/562657921.db2.gz DOAGUQTWMCAVFI-QFDQHJFZSA-N 1 1 533.445 4.539 1 30 KJEFMO C[N@H+]1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000045347390 562661618 /nfs/dbraw/zinc/66/16/18/562661618.db2.gz MTZAFGQDIFGXLT-SXEFBCEDSA-N 1 1 507.659 4.591 1 30 KJEFMO C[N@@H+]1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000045347390 562661617 /nfs/dbraw/zinc/66/16/17/562661617.db2.gz MTZAFGQDIFGXLT-SXEFBCEDSA-N 1 1 507.659 4.591 1 30 KJEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000049071843 562664204 /nfs/dbraw/zinc/66/42/04/562664204.db2.gz MDCUBEVKJUZWIR-FIOFZJMPSA-N 1 1 522.565 4.596 1 30 KJEFMO CCCCCCCC[NH+]1CCN(C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2ccc(F)cc2)CC1 ZINC000049590182 562664923 /nfs/dbraw/zinc/66/49/23/562664923.db2.gz BULIQVDJTQIDEJ-UHFFFAOYSA-N 1 1 568.763 4.504 1 30 KJEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(C(F)(F)F)c4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049694650 562669566 /nfs/dbraw/zinc/66/95/66/562669566.db2.gz SSAHHOZPQMSXCP-UHFFFAOYSA-N 1 1 607.098 4.662 1 30 KJEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(F)(F)F)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049694695 562669634 /nfs/dbraw/zinc/66/96/34/562669634.db2.gz TTWWYGMDQCCQPT-UHFFFAOYSA-N 1 1 607.098 4.662 1 30 KJEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4C(F)(F)F)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695004 562670072 /nfs/dbraw/zinc/67/00/72/562670072.db2.gz GEABWXZOIWYIBN-UHFFFAOYSA-N 1 1 607.098 4.662 1 30 KJEFMO C[NH+](C)CCN1CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 ZINC000049695208 562670263 /nfs/dbraw/zinc/67/02/63/562670263.db2.gz SOGBIKQPUNTKNS-DRJNHBPVSA-N 1 1 613.615 4.721 1 30 KJEFMO C[NH+](C)CCN1CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 ZINC000049695209 562670279 /nfs/dbraw/zinc/67/02/79/562670279.db2.gz SOGBIKQPUNTKNS-BLKMSYDGSA-N 1 1 613.615 4.721 1 30 KJEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695325 562670389 /nfs/dbraw/zinc/67/03/89/562670389.db2.gz HRWSGXXDVUKRRF-UHFFFAOYSA-N 1 1 672.251 4.573 1 30 KJEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695357 562670438 /nfs/dbraw/zinc/67/04/38/562670438.db2.gz QKJGILGOKUNUOC-UHFFFAOYSA-N 1 1 607.991 4.950 1 30 KJEFMO COC(=O)[C@@H](NCc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695479 562670593 /nfs/dbraw/zinc/67/05/93/562670593.db2.gz TZLJXSAGEPCNMH-QNGWXLTQSA-N 1 1 716.304 4.647 1 30 KJEFMO COC(=O)[C@H](NCc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049723019 562672826 /nfs/dbraw/zinc/67/28/26/562672826.db2.gz TZLJXSAGEPCNMH-DIPNUNPCSA-N 1 1 716.304 4.647 1 30 KJEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@@H]2C1 ZINC000049757017 562675405 /nfs/dbraw/zinc/67/54/05/562675405.db2.gz DYVUOEZSLYYKAD-WMPKNSHKSA-N 1 1 575.704 4.570 1 30 KJEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@@H]2C1 ZINC000049757507 562676100 /nfs/dbraw/zinc/67/61/00/562676100.db2.gz QKDGLHPJJDZYII-PLQXJYEYSA-N 1 1 559.730 4.710 1 30 KJEFMO COc1ccc2[nH]cc(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CC[NH+](C)CC6)cc5)cc4C3=O)c2c1 ZINC000049777017 562679563 /nfs/dbraw/zinc/67/95/63/562679563.db2.gz BIAXGJMYDHOWPN-RWPZCVJISA-N 1 1 551.603 4.824 1 30 KJEFMO CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@@H+](C)CCc1ccccn1 ZINC000049778052 562680838 /nfs/dbraw/zinc/68/08/38/562680838.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 1 1 695.909 4.528 1 30 KJEFMO CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@H+](C)CCc1ccccn1 ZINC000049778052 562680837 /nfs/dbraw/zinc/68/08/37/562680837.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 1 1 695.909 4.528 1 30 KJEFMO CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C[N@@H+](C)CCc1ccccn1 ZINC000049778052 562680836 /nfs/dbraw/zinc/68/08/36/562680836.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 1 1 695.909 4.528 1 30 KJEFMO COc1cc(Cc2cnc(/N=C3/c4cc(Br)ccc4N(CN4CC[NH+](Cc5ccccc5)CC4)C3=O)nc2N)cc(OC)c1OC ZINC000049793398 562684791 /nfs/dbraw/zinc/68/47/91/562684791.db2.gz GPXLMHLDNSCKGI-ZREQDNEKSA-N 1 1 686.611 4.681 1 30 KJEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1nccc2N1CCC(C(=O)N2CC[C@H]([NH+](C)C)C2)CC1 ZINC000049793669 562685073 /nfs/dbraw/zinc/68/50/73/562685073.db2.gz IFLLAMPXDVHCSI-TXINOJMASA-N 1 1 634.741 4.607 1 30 KJEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1nccc2N1CCC(C(=O)N2CC[C@@H]([NH+](C)C)C2)CC1 ZINC000049793670 562685047 /nfs/dbraw/zinc/68/50/47/562685047.db2.gz IFLLAMPXDVHCSI-QHINJFEUSA-N 1 1 634.741 4.607 1 30 KJEFMO COc1ccc(-c2cc(-c3cccc(NC(=O)CC[NH3+])c3)c(C#N)c(NC(=O)c3ccccc3)n2)c(O)c1 ZINC000049802581 562685818 /nfs/dbraw/zinc/68/58/18/562685818.db2.gz JFQUHXKGXNRVSU-UHFFFAOYSA-N 1 1 507.550 4.541 1 30 KJEFMO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1 ZINC000049889308 562691958 /nfs/dbraw/zinc/69/19/58/562691958.db2.gz QHVIPDJZOQGJIA-FYYLOGMGSA-N 1 1 607.111 4.930 1 30 KJEFMO COc1cc2[nH+]c(N3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5C)cc4)CC3)nc(N)c2cc1OC ZINC000049917914 562694119 /nfs/dbraw/zinc/69/41/19/562694119.db2.gz KOUXOUBLCYYTLD-UHFFFAOYSA-N 1 1 536.636 4.723 1 30 KJEFMO CCCCCC(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591682 562700522 /nfs/dbraw/zinc/70/05/22/562700522.db2.gz IDIQHUHLWUXDIK-ZKERLCEHSA-N 1 1 502.655 4.592 1 30 KJEFMO Cn1c(/C=C/C(=O)CCc2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591811 562700487 /nfs/dbraw/zinc/70/04/87/562700487.db2.gz KZYWRUBRYYIVAN-ZZLVVCKPSA-N 1 1 536.672 4.645 1 30 KJEFMO N#Cc1cccc([C@@]23C[C@@H]2C[C@@H](N(CC[N@@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc(Br)c2)CC3)c1 ZINC000064415804 562705028 /nfs/dbraw/zinc/70/50/28/562705028.db2.gz WVYKSNNPXHSIPD-SHXYWKPHSA-N 1 1 523.475 4.732 1 30 KJEFMO CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH2+]Cc1cn(CCF)nn1 ZINC000064564741 562708634 /nfs/dbraw/zinc/70/86/34/562708634.db2.gz PLNCBERXTZFKGL-ONEGZZNKSA-N 1 1 567.000 4.887 1 30 KJEFMO Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCC[NH+]1CCOCC1 ZINC000066074951 562709968 /nfs/dbraw/zinc/70/99/68/562709968.db2.gz PUPXFZQHXRUOTN-WCMJOSRZSA-N 1 1 514.001 4.973 1 30 KJEFMO CC(C)N1C(=O)C(=O)N=C1NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]CCCCCCNC(=O)OC(C)(C)C ZINC000066098428 562710929 /nfs/dbraw/zinc/71/09/29/562710929.db2.gz ACZSHGSHTPGIOM-UHFFFAOYSA-N 1 1 541.480 4.569 1 30 KJEFMO Cc1nnc(C[NH+]2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1 ZINC000066103734 562711623 /nfs/dbraw/zinc/71/16/23/562711623.db2.gz NODMPMUNDGEIIZ-UHFFFAOYSA-N 1 1 525.535 4.898 1 30 KJEFMO Cc1noc(C[NH+]2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1 ZINC000066103736 562711632 /nfs/dbraw/zinc/71/16/32/562711632.db2.gz JBNRHFUPAQZVOZ-UHFFFAOYSA-N 1 1 525.535 4.898 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072104681 562720547 /nfs/dbraw/zinc/72/05/47/562720547.db2.gz IADINMLQCKJBSG-UHFFFAOYSA-N 1 1 603.851 4.918 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072105121 562720719 /nfs/dbraw/zinc/72/07/19/562720719.db2.gz SRJIECKMPIRMJJ-UHFFFAOYSA-N 1 1 581.804 4.837 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072105254 562720752 /nfs/dbraw/zinc/72/07/52/562720752.db2.gz BKXDUJWTWFRHSB-UHFFFAOYSA-N 1 1 597.803 4.537 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072105254 562720751 /nfs/dbraw/zinc/72/07/51/562720751.db2.gz BKXDUJWTWFRHSB-UHFFFAOYSA-N 1 1 597.803 4.537 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000072105314 562720761 /nfs/dbraw/zinc/72/07/61/562720761.db2.gz BGRRTNOFRHIGGK-UHFFFAOYSA-N 1 1 618.822 4.817 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccccc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072105370 562720789 /nfs/dbraw/zinc/72/07/89/562720789.db2.gz GCYSBFSYUWRJBS-UHFFFAOYSA-N 1 1 573.825 4.909 1 30 KJEFMO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107937 562721361 /nfs/dbraw/zinc/72/13/61/562721361.db2.gz VYRMRASHPPPMAB-GDLZYMKVSA-N 1 1 540.659 4.565 1 30 KJEFMO CCCCCCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000072107938 562721381 /nfs/dbraw/zinc/72/13/81/562721381.db2.gz VYRMRASHPPPMAB-LJAQVGFWSA-N 1 1 540.659 4.565 1 30 KJEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000072114169 562722603 /nfs/dbraw/zinc/72/26/03/562722603.db2.gz XGTSYLGIEKYELH-UHFFFAOYSA-N 1 1 618.822 4.817 1 30 KJEFMO C[NH+]1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)CC1 ZINC000072116973 562723313 /nfs/dbraw/zinc/72/33/13/562723313.db2.gz INWVVZCTAMYCHM-UHFFFAOYSA-N 1 1 506.492 4.598 1 30 KJEFMO CC[NH+]1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc43)n2)CC1 ZINC000072118891 562723697 /nfs/dbraw/zinc/72/36/97/562723697.db2.gz AWXXWSHOXABHAO-UHFFFAOYSA-N 1 1 520.519 4.988 1 30 KJEFMO N#Cc1cccc(/C=C/C(=O)Nc2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(C(F)(F)F)c2)c1 ZINC000072173132 562730767 /nfs/dbraw/zinc/73/07/67/562730767.db2.gz YKWQPSDKITVGAX-XGOJJDGSSA-N 1 1 637.613 4.809 1 30 KJEFMO N#Cc1cccc(/C=C/C(=O)Nc2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(C(F)(F)F)c2)c1 ZINC000072173133 562730823 /nfs/dbraw/zinc/73/08/23/562730823.db2.gz YKWQPSDKITVGAX-YHXMOFQASA-N 1 1 637.613 4.809 1 30 KJEFMO Cc1ccc(/C=C2\CN3C[C@@]4(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCC[N@H+]2[C@]42C(=O)c4ccccc4[C@]32O)cc1 ZINC000072174394 562731105 /nfs/dbraw/zinc/73/11/05/562731105.db2.gz WHNBTKPMXWKITC-QBQBFZLZSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccc(/C=C2\CN3C[C@@]4(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCC[N@@H+]2[C@]42C(=O)c4ccccc4[C@]32O)cc1 ZINC000072174394 562731104 /nfs/dbraw/zinc/73/11/04/562731104.db2.gz WHNBTKPMXWKITC-QBQBFZLZSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccccc1/C=C1\CN2C[C@@]3(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCC[N@H+]1[C@]31C(=O)c3ccccc3[C@]21O ZINC000072174396 562731119 /nfs/dbraw/zinc/73/11/19/562731119.db2.gz QUOJWHFTNZKRQO-NHJCPSCWSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccccc1/C=C1\CN2C[C@@]3(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCC[N@@H+]1[C@]31C(=O)c3ccccc3[C@]21O ZINC000072174396 562731118 /nfs/dbraw/zinc/73/11/18/562731118.db2.gz QUOJWHFTNZKRQO-NHJCPSCWSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)NCCC[NH+]4CCOCC4)c(=O)oc3c3ccccc23)cc1 ZINC000073160724 562734116 /nfs/dbraw/zinc/73/41/16/562734116.db2.gz HRMOUXJYWIDRRS-VAWYXSNFSA-N 1 1 510.590 4.603 1 30 KJEFMO C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)C[NH3+] ZINC000082139935 562739279 /nfs/dbraw/zinc/73/92/79/562739279.db2.gz DVGYWPIKMQDPIH-VGZPERKLSA-N 1 1 625.803 4.753 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CC[NH+]4CCOCC4)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164597 562741204 /nfs/dbraw/zinc/74/12/04/562741204.db2.gz YSPDYPAUDXRCQC-XSZGGWHTSA-N 1 1 635.802 4.803 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCC[NH+]4CCN(C)CC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164888 562741314 /nfs/dbraw/zinc/74/13/14/562741314.db2.gz SVBFBXVTEMNSOG-ZFPBZOFBSA-N 1 1 635.846 4.811 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCN4CCN(C)CC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082164888 562741313 /nfs/dbraw/zinc/74/13/13/562741313.db2.gz SVBFBXVTEMNSOG-ZFPBZOFBSA-N 1 1 635.846 4.811 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CC[NH+]4CCN(C)CC4)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082165390 562741398 /nfs/dbraw/zinc/74/13/98/562741398.db2.gz YARUSIJVVXLEEC-QOHQEKJRSA-N 1 1 648.845 4.718 1 30 KJEFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4ccc(C(=O)Nc5ccc(S(=O)(=O)N=C(N)N)cc5)cc43)cc2)n1 ZINC000082171088 562741538 /nfs/dbraw/zinc/74/15/38/562741538.db2.gz SCVSTVLLILBLTF-UHFFFAOYSA-N 1 1 695.787 4.554 1 30 KJEFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4[nH+]c5ccccc5c(Nc5ccc(S(=O)(=O)N=C(N)N)cc5)c4c3)cc2)n1 ZINC000082181590 562741835 /nfs/dbraw/zinc/74/18/35/562741835.db2.gz PDAQRSMJUPZFQQ-UHFFFAOYSA-N 1 1 695.787 4.554 1 30 KJEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(Cl)cc3Cl)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687403 562748899 /nfs/dbraw/zinc/74/88/99/562748899.db2.gz DZOXRSJLMMPRIM-XZFDQLJLSA-N 1 1 569.489 4.838 1 30 KJEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(C(C)(C)C)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687405 562748896 /nfs/dbraw/zinc/74/88/96/562748896.db2.gz ZJDONBMPNXZYKL-YPMZNXIVSA-N 1 1 556.707 4.829 1 30 KJEFMO COc1ccc2c(c1OCc1cn(Cc3c(Cl)cccc3Cl)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084688041 562749085 /nfs/dbraw/zinc/74/90/85/562749085.db2.gz VUWVKHNIDDOUQN-YOZPAVSOSA-N 1 1 569.489 4.838 1 30 KJEFMO C[NH+](C)C1CCN(c2ccc3nc(C(=O)c4ccc(C#N)c(-c5cncc6ccccc65)c4)[nH]c3n2)CC1 ZINC000084688292 562749115 /nfs/dbraw/zinc/74/91/15/562749115.db2.gz AZXYPCBAGCXZPP-UHFFFAOYSA-N 1 1 501.594 4.806 1 30 KJEFMO C[NH+]1CCC(Nc2nc([N-]N=Cc3nccn3Cc3cccc(Cl)c3Cl)[nH+]c3ccccc32)CC1 ZINC000084724745 562751209 /nfs/dbraw/zinc/75/12/09/562751209.db2.gz APSLUULAJSZZIB-WKULSOCRSA-N 1 1 509.445 5.134 1 30 KJEFMO COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](C[NH2+][C@@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2 ZINC000085631116 565163506 /nfs/dbraw/zinc/16/35/06/565163506.db2.gz CJWSIWAYGVQHPE-MMUOAFSWSA-N 1 1 671.879 4.885 1 30 biogenic,in-vitro KJEFMO COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631152 565163676 /nfs/dbraw/zinc/16/36/76/565163676.db2.gz VNBWGRSMSNBHMQ-CHZPDKKQSA-N 1 1 645.841 4.639 1 30 biogenic,in-vitro KJEFMO CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H]2c3cc[nH+]c(N)c3CC[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631439 560067982 /nfs/dbraw/zinc/06/79/82/560067982.db2.gz DFTOIOMHLLHQOH-AUNWAZDDSA-N 1 1 590.741 4.584 1 30 biogenic,in-vitro KJEFMO Nc1cc([C@H](CCOc2cc([C@@H]3C=C[C@H]4C#C[C@@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)ccc2O)Cc2ccc[nH]2)cc[nH+]1 ZINC000085631891 291880058 /nfs/dbraw/zinc/88/00/58/291880058.db2.gz BALOOXRITLQENV-SZWLAOJISA-N 1 1 598.764 4.852 1 30 biogenic,in-vitro KJEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](CO)C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)c2)[C@@H](O)CCCC1 ZINC000085631929 560067824 /nfs/dbraw/zinc/06/78/24/560067824.db2.gz PGXOHIKDHIQMIL-GZOVYIGGSA-N 1 1 588.769 4.904 1 30 biogenic,in-vitro KJEFMO Nc1cc([C@H](CCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@H](CCO)CCCC[C@@H]3O)ccc2O)Cc2ccc[nH]2)cc[nH+]1 ZINC000085631952 291880051 /nfs/dbraw/zinc/88/00/51/291880051.db2.gz WDXJWBPUWZUHGI-RICZFJBFSA-N 1 1 574.742 4.515 1 30 biogenic,in-vitro KJEFMO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544604 562757727 /nfs/dbraw/zinc/75/77/27/562757727.db2.gz FORDDGQEBKGBKC-FTJSZWTNSA-N 1 1 762.948 4.822 1 30 KJEFMO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544604 562757726 /nfs/dbraw/zinc/75/77/26/562757726.db2.gz FORDDGQEBKGBKC-FTJSZWTNSA-N 1 1 762.948 4.822 1 30 KJEFMO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[N@@H+](C)[C@H](c3ccc(O)c(OC)c3)C2)cc1 ZINC000095559948 562762919 /nfs/dbraw/zinc/76/29/19/562762919.db2.gz WGXVNPQKDXYIRU-ZRZAMGCNSA-N 1 1 506.555 4.845 1 30 KJEFMO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[N@H+](C)[C@H](c3ccc(O)c(OC)c3)C2)cc1 ZINC000095559948 562762918 /nfs/dbraw/zinc/76/29/18/562762918.db2.gz WGXVNPQKDXYIRU-ZRZAMGCNSA-N 1 1 506.555 4.845 1 30 KJEFMO COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)[NH+](C)[C@@H](c3ccc(O)c(OC)c3)C2)cc1 ZINC000095559949 562762943 /nfs/dbraw/zinc/76/29/43/562762943.db2.gz WGXVNPQKDXYIRU-DHIUTWEWSA-N 1 1 506.555 4.845 1 30 KJEFMO COc1ccc(C(=O)ON=C2C[C@@H](c3ccc(O)c(OC)c3)[NH+](C)[C@H](c3ccc(O)c(OC)c3)C2)cc1 ZINC000095559950 562762949 /nfs/dbraw/zinc/76/29/49/562762949.db2.gz WGXVNPQKDXYIRU-GOTSBHOMSA-N 1 1 506.555 4.845 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095561479 562763442 /nfs/dbraw/zinc/76/34/42/562763442.db2.gz YXCMDLVJCFEVAJ-SZPZYZBQSA-N 1 1 521.526 4.744 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095561479 562763441 /nfs/dbraw/zinc/76/34/41/562763441.db2.gz YXCMDLVJCFEVAJ-SZPZYZBQSA-N 1 1 521.526 4.744 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095561480 562763455 /nfs/dbraw/zinc/76/34/55/562763455.db2.gz YXCMDLVJCFEVAJ-FGZHOGPDSA-N 1 1 521.526 4.744 1 30 KJEFMO COc1cc([C@@H]2CC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095561481 562763426 /nfs/dbraw/zinc/76/34/26/562763426.db2.gz YXCMDLVJCFEVAJ-VXKWHMMOSA-N 1 1 521.526 4.744 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095564086 562764121 /nfs/dbraw/zinc/76/41/21/562764121.db2.gz AKEVCNYSHFLVQH-SZPZYZBQSA-N 1 1 566.607 4.862 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095564086 562764120 /nfs/dbraw/zinc/76/41/20/562764120.db2.gz AKEVCNYSHFLVQH-SZPZYZBQSA-N 1 1 566.607 4.862 1 30 KJEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095564087 562764176 /nfs/dbraw/zinc/76/41/76/562764176.db2.gz AKEVCNYSHFLVQH-FGZHOGPDSA-N 1 1 566.607 4.862 1 30 KJEFMO COc1cc([C@@H]2CC(=NOC(=O)c3cc(OC)c(OC)c(OC)c3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095564088 562764188 /nfs/dbraw/zinc/76/41/88/562764188.db2.gz AKEVCNYSHFLVQH-VXKWHMMOSA-N 1 1 566.607 4.862 1 30 KJEFMO CCCC[C@@H](CC)COC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000095591854 562775761 /nfs/dbraw/zinc/77/57/61/562775761.db2.gz UEPURLTVLUBLNB-CLSSMBRJSA-N 1 1 511.659 4.791 1 30 KJEFMO CCCC[C@H](CC)COC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000095591855 562775758 /nfs/dbraw/zinc/77/57/58/562775758.db2.gz UEPURLTVLUBLNB-LJRCDXDHSA-N 1 1 511.659 4.791 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095599732 562778259 /nfs/dbraw/zinc/77/82/59/562778259.db2.gz NFUVCDACYBTMFH-IDZRBWSNSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 ZINC000095600020 562778577 /nfs/dbraw/zinc/77/85/77/562778577.db2.gz NFUVCDACYBTMFH-DTXPUJKBSA-N 1 1 513.613 4.691 1 30 KJEFMO CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCC[NH+]3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO ZINC000095604320 562780990 /nfs/dbraw/zinc/78/09/90/562780990.db2.gz OLTIGOGRQNQZFN-JCFUSDQVSA-N 1 1 620.860 4.834 1 30 KJEFMO CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCC[NH+]3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO ZINC000095604321 562780970 /nfs/dbraw/zinc/78/09/70/562780970.db2.gz OLTIGOGRQNQZFN-ZHUQPBLSSA-N 1 1 620.860 4.834 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@H+]4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 ZINC000095605436 562781506 /nfs/dbraw/zinc/78/15/06/562781506.db2.gz NLEUEIXLKXXQPH-DTXPUJKBSA-N 1 1 513.613 4.691 1 30 KJEFMO C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H]([NH2+][C@H]2C3=C[C@@H](OC3=O)[C@@H](C(=C)C)c3cc(C(=O)OC)c(o3)C[C@H](C(=C)C)[C@H]2O)[C@@H]1O ZINC000095617210 562787910 /nfs/dbraw/zinc/78/79/10/562787910.db2.gz JNHYDXTWWOIVKJ-XSDNBSJSSA-N 1 1 757.833 4.714 1 30 KJEFMO C=CC[N@H+](Cc1ccc(C(=O)Oc2ccc(C(=O)OCCC)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000095617453 562788011 /nfs/dbraw/zinc/78/80/11/562788011.db2.gz KEYITLZAEKTZND-JGCGQSQUSA-N 1 1 590.627 4.918 1 30 KJEFMO CC(C)(O)C#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095869051 562789911 /nfs/dbraw/zinc/78/99/11/562789911.db2.gz SKERTIUSAUMDEU-HOPXTYAFSA-N 1 1 628.839 4.577 1 30 KJEFMO CC(C)(O)C#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095869052 562789928 /nfs/dbraw/zinc/78/99/28/562789928.db2.gz SKERTIUSAUMDEU-ACDOFZDVSA-N 1 1 628.839 4.577 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@H+]4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 ZINC000095873788 562790180 /nfs/dbraw/zinc/79/01/80/562790180.db2.gz NLEUEIXLKXXQPH-IDZRBWSNSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874955 562790149 /nfs/dbraw/zinc/79/01/49/562790149.db2.gz KAEMBLIODMKWKM-IDZRBWSNSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCC[N@@H+]4[C@@H]3CO)cc2)cc1 ZINC000095874956 562790152 /nfs/dbraw/zinc/79/01/52/562790152.db2.gz KAEMBLIODMKWKM-FRXPANAUSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@@H]34)cc2)cc1 ZINC000095874958 562790143 /nfs/dbraw/zinc/79/01/43/562790143.db2.gz KAEMBLIODMKWKM-DTXPUJKBSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)[N@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874959 562790157 /nfs/dbraw/zinc/79/01/57/562790157.db2.gz KAEMBLIODMKWKM-OCBJUFRSSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCC[N@@H+]4[C@@H]3CO)cc2)cc1 ZINC000095874962 562790146 /nfs/dbraw/zinc/79/01/46/562790146.db2.gz KAEMBLIODMKWKM-JBOQNHBVSA-N 1 1 513.613 4.691 1 30 KJEFMO COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)[N@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095875070 562790160 /nfs/dbraw/zinc/79/01/60/562790160.db2.gz NFUVCDACYBTMFH-OCBJUFRSSA-N 1 1 513.613 4.691 1 30 KJEFMO C[C@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000096176232 562792236 /nfs/dbraw/zinc/79/22/36/562792236.db2.gz XMYRGZQMTCJEJK-IFMALSPDSA-N 1 1 574.603 4.535 1 30 KJEFMO C[C@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000096176242 562792230 /nfs/dbraw/zinc/79/22/30/562792230.db2.gz XMYRGZQMTCJEJK-IRLDBZIGSA-N 1 1 574.603 4.535 1 30 KJEFMO C[C@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCC[N@@H+](C)C4)c3c2)c1=O ZINC000096176249 562792270 /nfs/dbraw/zinc/79/22/70/562792270.db2.gz LZQGPJSRRFECEU-FYYLOGMGSA-N 1 1 588.630 4.925 1 30 KJEFMO C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCC[N@@H+](CCN5CCOCC5)C4)c3c2)c1=O ZINC000096176251 562792259 /nfs/dbraw/zinc/79/22/59/562792259.db2.gz KYRKFMANXRJXKR-XTEPFMGCSA-N 1 1 687.763 4.628 1 30 KJEFMO COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CC[N@@H+](C)[C@H](C)C1 ZINC000096272923 562794362 /nfs/dbraw/zinc/79/43/62/562794362.db2.gz AHQWIBJDMASYON-QGZVFWFLSA-N 1 1 507.436 4.865 1 30 KJEFMO COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CC[N@@H+](C)[C@@H](C)C1 ZINC000096272924 562794379 /nfs/dbraw/zinc/79/43/79/562794379.db2.gz AHQWIBJDMASYON-KRWDZBQOSA-N 1 1 507.436 4.865 1 30 KJEFMO C[NH+]1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3ccc(I)cc3)c2-c2ccccc2)CC1 ZINC000096921202 562801350 /nfs/dbraw/zinc/80/13/50/562801350.db2.gz LHOOAIADRFNDMS-TURZUDJPSA-N 1 1 584.483 4.731 1 30 KJEFMO Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]CCS(C)(=O)=O)o1 ZINC000096928293 562802855 /nfs/dbraw/zinc/80/28/55/562802855.db2.gz KKWFWVKVLSWPSQ-UHFFFAOYSA-N 1 1 576.078 4.760 1 30 KJEFMO Cc1ncc(C#N)c(Oc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]CCS(C)(=O)=O)o1 ZINC000096928294 562802828 /nfs/dbraw/zinc/80/28/28/562802828.db2.gz GELRDEZPYDXMGS-UHFFFAOYSA-N 1 1 577.062 4.808 1 30 KJEFMO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)o2)C[N@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)o1 ZINC000096934233 562803793 /nfs/dbraw/zinc/80/37/93/562803793.db2.gz RJNDEDBPOXYZOY-RTZQFMSASA-N 1 1 555.675 4.873 1 30 KJEFMO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@@H+](C)C[C@@H](c2ccccc2)[C@@]32CCC/C(=C\c3ccccc3)C2=O)CC1 ZINC000096934427 562803884 /nfs/dbraw/zinc/80/38/84/562803884.db2.gz FIPYNUBYUAZTTK-RSMNMKJWSA-N 1 1 560.742 4.986 1 30 KJEFMO CCN(CCCCNC1=CC(=O)C(NCCCC[N@@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101149199 562809484 /nfs/dbraw/zinc/80/94/84/562809484.db2.gz IHFVYVHVDULYKF-UHFFFAOYSA-N 1 1 576.782 4.707 1 30 KJEFMO CCN(CCCCNC1=CC(=O)C(NCCCC[N@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101149199 562809483 /nfs/dbraw/zinc/80/94/83/562809483.db2.gz IHFVYVHVDULYKF-UHFFFAOYSA-N 1 1 576.782 4.707 1 30 KJEFMO CC[NH+](CCCCNC1=CC(=O)C(NCCCC[N@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101149199 562809480 /nfs/dbraw/zinc/80/94/80/562809480.db2.gz IHFVYVHVDULYKF-UHFFFAOYSA-N 1 1 576.782 4.707 1 30 KJEFMO CN=C(NC#N)N1CCC(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193574 562809878 /nfs/dbraw/zinc/80/98/78/562809878.db2.gz ATINLGULZVKYSO-UQWUFBTJSA-N 1 1 509.702 4.993 1 30 KJEFMO O=C1C=C(NCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCNc1ccnc2cc(Cl)ccc21 ZINC000102249008 562813018 /nfs/dbraw/zinc/81/30/18/562813018.db2.gz IXNWZJXZCKDCPD-UHFFFAOYSA-N 1 1 547.446 4.713 1 30 KJEFMO CCCCCN1C(=O)CN=C1Nc1ccc2cc3ccc(NC4=NCC(=O)N4CCCCC)cc3[nH+]c2c1 ZINC000102889305 562813429 /nfs/dbraw/zinc/81/34/29/562813429.db2.gz HPJZUTWZRSPCRB-UHFFFAOYSA-N 1 1 513.646 4.607 1 30 KJEFMO Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000103230407 562818190 /nfs/dbraw/zinc/81/81/90/562818190.db2.gz VPENBUVUXBVOCP-UHFFFAOYSA-N 1 1 535.626 4.600 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@@]2(C1)[C@H](c1ccccc1C)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260881 562821243 /nfs/dbraw/zinc/82/12/43/562821243.db2.gz ZKLQFVFZXDZESS-QFVGFNLVSA-N 1 1 531.656 4.847 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@@]2(C1)[C@H](c1ccccc1C)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260881 562821242 /nfs/dbraw/zinc/82/12/42/562821242.db2.gz ZKLQFVFZXDZESS-QFVGFNLVSA-N 1 1 531.656 4.847 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(C)cc1)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260894 562821303 /nfs/dbraw/zinc/82/13/03/562821303.db2.gz KXQUSZFXGCQBEY-LNEKVJQRSA-N 1 1 531.656 4.847 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(C)cc1)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260894 562821302 /nfs/dbraw/zinc/82/13/02/562821302.db2.gz KXQUSZFXGCQBEY-LNEKVJQRSA-N 1 1 531.656 4.847 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(F)cc1)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260900 562821309 /nfs/dbraw/zinc/82/13/09/562821309.db2.gz MVRSVSUWAGKMRS-RLKYIGPZSA-N 1 1 539.582 4.509 1 30 KJEFMO C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(F)cc1)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260900 562821308 /nfs/dbraw/zinc/82/13/08/562821308.db2.gz MVRSVSUWAGKMRS-RLKYIGPZSA-N 1 1 539.582 4.509 1 30 KJEFMO CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC(=[NH2+])c1cccnc1 ZINC000113479229 562826494 /nfs/dbraw/zinc/82/64/94/562826494.db2.gz PFVQJJPIYONUHZ-SWKFRHMKSA-N 1 1 520.581 4.896 1 30 KJEFMO C=CC[N@H+](C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349088 562828107 /nfs/dbraw/zinc/82/81/07/562828107.db2.gz NRBGHJOLFXFDFP-AREMUKBSSA-N 1 1 524.625 4.651 1 30 KJEFMO C=CC[N@H+](C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349089 562828129 /nfs/dbraw/zinc/82/81/29/562828129.db2.gz NRBGHJOLFXFDFP-SANMLTNESA-N 1 1 524.625 4.651 1 30 KJEFMO CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CC[NH+](C)CC2)CC1 ZINC000118317923 562830192 /nfs/dbraw/zinc/83/01/92/562830192.db2.gz WNNLPRRJSZCTNV-QSCAJAQBSA-N 1 1 543.749 4.609 1 30 KJEFMO COc1ccc2c(c1)[n+](=O)c(C(=O)C/C(=N/OCCCc1ccccc1)C(=O)NC13CC4CC(CC(C4)C1)C3)c(C)n2O ZINC000136794454 562831242 /nfs/dbraw/zinc/83/12/42/562831242.db2.gz HYZOSYCOTJCIMK-LSWMGQQCSA-O 1 1 587.697 4.773 1 30 KJEFMO CCN1c2ccc(OCCC[N@@H+](CCc3cccnc3)Cc3cccc(C#N)c3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139557008 562832611 /nfs/dbraw/zinc/83/26/11/562832611.db2.gz OXMXIXOKIIPOHL-UHFFFAOYSA-N 1 1 539.680 4.823 1 30 KJEFMO CCN1c2ccc(OCCC[N@@H+](CCn3ccc4ccoc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139568557 562832619 /nfs/dbraw/zinc/83/26/19/562832619.db2.gz UVMFWOKHXJEFRH-UHFFFAOYSA-N 1 1 595.700 4.793 1 30 KJEFMO Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CCC[N@H+](C)CC3)nc21 ZINC000140610353 562833231 /nfs/dbraw/zinc/83/32/31/562833231.db2.gz RFZTXBLSVNFPGR-UHFFFAOYSA-N 1 1 535.656 4.667 1 30 KJEFMO C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000144977265 562836755 /nfs/dbraw/zinc/83/67/55/562836755.db2.gz XMYRGZQMTCJEJK-RBBKRZOGSA-N 1 1 574.603 4.535 1 30 KJEFMO C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000144978690 562836785 /nfs/dbraw/zinc/83/67/85/562836785.db2.gz XMYRGZQMTCJEJK-UNMCSNQZSA-N 1 1 574.603 4.535 1 30 KJEFMO C[C@@H](c1cc(F)c(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@@H]4CCC[N@@H+](C)C4)c3c2)c1=O ZINC000144979397 562836815 /nfs/dbraw/zinc/83/68/15/562836815.db2.gz LZQGPJSRRFECEU-JTHBVZDNSA-N 1 1 588.630 4.925 1 30 KJEFMO Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCC[N@H+](C)CC3)nc21 ZINC000148229412 562840589 /nfs/dbraw/zinc/84/05/89/562840589.db2.gz BTVFKWIZKYXOSP-UHFFFAOYSA-N 1 1 561.572 4.757 1 30 KJEFMO Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CC[NH+](C)CC2)nc1 ZINC000150253540 562843023 /nfs/dbraw/zinc/84/30/23/562843023.db2.gz YDLIJXBSPUWTNA-UHFFFAOYSA-N 1 1 554.670 4.675 1 30 KJEFMO Cc1cc(C)c(-c2nc3c([nH]2)C[N@@H+](CCF)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150285992 562843058 /nfs/dbraw/zinc/84/30/58/562843058.db2.gz KURJYJJEOWFWKM-UHFFFAOYSA-N 1 1 503.597 4.994 1 30 KJEFMO CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@H](C[C@H](Cc5ccc[nH]5)c5cc[nH+]c(N)c5)[C@H](O)CO)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000150349658 565202541 /nfs/dbraw/zinc/20/25/41/565202541.db2.gz CXIBYSKEKCEDDS-JNULMCGPSA-N 1 1 668.855 4.918 1 30 biogenic,in-vitro KJEFMO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(C[N@H+]4CCc5ccccc5C4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150537526 562844021 /nfs/dbraw/zinc/84/40/21/562844021.db2.gz YCZJTAYDRZVDBD-MNTUUUTOSA-N 1 1 794.946 4.750 1 30 KJEFMO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150537526 562844020 /nfs/dbraw/zinc/84/40/20/562844020.db2.gz YCZJTAYDRZVDBD-MNTUUUTOSA-N 1 1 794.946 4.750 1 30 KJEFMO CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847579 /nfs/dbraw/zinc/84/75/79/562847579.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 1 1 677.805 4.844 1 30 KJEFMO CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847578 /nfs/dbraw/zinc/84/75/78/562847578.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 1 1 677.805 4.844 1 30 KJEFMO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(CN4CC[NH+](Cc5ccccc5)CC4)C3=O)nc2N)cc(OC)c1OC ZINC000150612003 562848545 /nfs/dbraw/zinc/84/85/45/562848545.db2.gz LFGDOHGTYALFBL-ZREQDNEKSA-N 1 1 642.160 4.572 1 30 KJEFMO Cc1ccc(/C=C2\CN3C[C@@]4(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCC[N@H+]2[C@@]42C(=O)c4ccccc4[C@@]32O)cc1 ZINC000169291145 562851872 /nfs/dbraw/zinc/85/18/72/562851872.db2.gz WHNBTKPMXWKITC-ISYVPEGYSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccc(/C=C2\CN3C[C@@]4(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCC[N@@H+]2[C@@]42C(=O)c4ccccc4[C@@]32O)cc1 ZINC000169291145 562851871 /nfs/dbraw/zinc/85/18/71/562851871.db2.gz WHNBTKPMXWKITC-ISYVPEGYSA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccccc1/C=C1\CN2C[C@@]3(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCC[N@H+]1[C@@]31C(=O)c3ccccc3[C@@]21O ZINC000169291189 562851850 /nfs/dbraw/zinc/85/18/50/562851850.db2.gz QUOJWHFTNZKRQO-HNOGWAKISA-N 1 1 516.641 4.614 1 30 KJEFMO Cc1ccccc1/C=C1\CN2C[C@@]3(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCC[N@@H+]1[C@@]31C(=O)c3ccccc3[C@@]21O ZINC000169291189 562851849 /nfs/dbraw/zinc/85/18/49/562851849.db2.gz QUOJWHFTNZKRQO-HNOGWAKISA-N 1 1 516.641 4.614 1 30 KJEFMO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852399 /nfs/dbraw/zinc/85/23/99/562852399.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 1 1 762.948 4.822 1 30 KJEFMO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852398 /nfs/dbraw/zinc/85/23/98/562852398.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 1 1 762.948 4.822 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310759 562854923 /nfs/dbraw/zinc/85/49/23/562854923.db2.gz JBOCXYIRGFVGTQ-MUUNZHRXSA-N 1 1 549.660 4.733 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310760 562854971 /nfs/dbraw/zinc/85/49/71/562854971.db2.gz JBOCXYIRGFVGTQ-NDEPHWFRSA-N 1 1 549.660 4.733 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310768 562854948 /nfs/dbraw/zinc/85/49/48/562854948.db2.gz IJEQEYOEBROJAW-MUUNZHRXSA-N 1 1 567.650 4.872 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310769 562854940 /nfs/dbraw/zinc/85/49/40/562854940.db2.gz IJEQEYOEBROJAW-NDEPHWFRSA-N 1 1 567.650 4.872 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310770 562854950 /nfs/dbraw/zinc/85/49/50/562854950.db2.gz ZDYWXEYEXZQUGE-MUUNZHRXSA-N 1 1 594.657 4.641 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310771 562854959 /nfs/dbraw/zinc/85/49/59/562854959.db2.gz ZDYWXEYEXZQUGE-NDEPHWFRSA-N 1 1 594.657 4.641 1 30 KJEFMO COc1ccc([C@@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cc4)nc(N4CC[NH+](C)CC4)n3)cc2)cc1 ZINC000169310776 562854934 /nfs/dbraw/zinc/85/49/34/562854934.db2.gz GSDQBGXTDXVFRS-LJAQVGFWSA-N 1 1 579.686 4.742 1 30 KJEFMO COc1ccc([C@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cc4)nc(N4CC[NH+](C)CC4)n3)cc2)cc1 ZINC000169310778 562854969 /nfs/dbraw/zinc/85/49/69/562854969.db2.gz GSDQBGXTDXVFRS-GDLZYMKVSA-N 1 1 579.686 4.742 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310781 562854954 /nfs/dbraw/zinc/85/49/54/562854954.db2.gz AZJOXUZSODUCDG-HHHXNRCGSA-N 1 1 585.093 4.781 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310782 562854931 /nfs/dbraw/zinc/85/49/31/562854931.db2.gz AZJOXUZSODUCDG-MHZLTWQESA-N 1 1 585.093 4.781 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310785 562854946 /nfs/dbraw/zinc/85/49/46/562854946.db2.gz JPQQOQOBJSRRRQ-HHHXNRCGSA-N 1 1 629.544 4.890 1 30 KJEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Br)cc4)cc3)n2)CC1 ZINC000169310786 562854929 /nfs/dbraw/zinc/85/49/29/562854929.db2.gz JPQQOQOBJSRRRQ-MHZLTWQESA-N 1 1 629.544 4.890 1 30 KJEFMO C[C@H]1CCCC[N@H+]1CCCNC(CC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2)=C1C(=O)[C@@H]2CCCC(=O)N2C1=O ZINC000169310900 562854991 /nfs/dbraw/zinc/85/49/91/562854991.db2.gz ODNNCDYBHLSCDZ-XPPNRRPBSA-N 1 1 509.735 4.972 1 30 KJEFMO COc1ccccc1N=C1C=C(N[NH+]=C(N)SCc2ccccc2)C(=O)N=C1Nc1ccccc1OC ZINC000169341110 562860731 /nfs/dbraw/zinc/86/07/31/562860731.db2.gz CXXAKGCATRGNHJ-JDCMOKTRSA-N 1 1 514.611 4.655 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)C[NH+](CC)CC)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169348632 562862348 /nfs/dbraw/zinc/86/23/48/562862348.db2.gz PDRLDORGLASJTK-CUHJCYNASA-N 1 1 606.855 4.817 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[NH+](C)C)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353259 562863392 /nfs/dbraw/zinc/86/33/92/562863392.db2.gz SZJQPKSPEHDDNO-HINAHUHVSA-N 1 1 571.784 4.580 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@H+]3CCC[C@@H](CO)C3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353265 562863428 /nfs/dbraw/zinc/86/34/28/562863428.db2.gz UXXIISUABJQTJE-ULOQZZEYSA-N 1 1 641.875 4.723 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@@H+]3CCC[C@@H](CO)C3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353265 562863427 /nfs/dbraw/zinc/86/34/27/562863427.db2.gz UXXIISUABJQTJE-ULOQZZEYSA-N 1 1 641.875 4.723 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@H+]3CCC[C@H](CO)C3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353266 562863416 /nfs/dbraw/zinc/86/34/16/562863416.db2.gz UXXIISUABJQTJE-MJIJAKLGSA-N 1 1 641.875 4.723 1 30 KJEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@@H+]3CCC[C@H](CO)C3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353266 562863415 /nfs/dbraw/zinc/86/34/15/562863415.db2.gz UXXIISUABJQTJE-MJIJAKLGSA-N 1 1 641.875 4.723 1 30 KJEFMO CCC1=C[C@H]2CN(C1)Cc1c3cc(C#N)ccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3C=CC[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169357305 562863913 /nfs/dbraw/zinc/86/39/13/562863913.db2.gz SJELVNVNXXMKSO-DOVUUNBWSA-N 1 1 803.957 4.973 1 30 KJEFMO CCC1=C[C@H]2CN(C1)Cc1c3cc(C#N)ccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3C=CC[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169357305 562863912 /nfs/dbraw/zinc/86/39/12/562863912.db2.gz 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