smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1 ZINC000003929544 561687087 /nfs/dbraw/zinc/68/70/87/561687087.db2.gz OQELTDNRIOSQGM-NDEPHWFRSA-N 1 0 543.716 4.784 1 30 KJEFRO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(Cc3cccc(C#N)c3)c3ccccc3)CC2)CC1 ZINC000003943033 561689503 /nfs/dbraw/zinc/68/95/03/561689503.db2.gz UALHUWYCEAVLAG-UHFFFAOYSA-N 1 0 537.708 4.974 1 30 KJEFRO N#CNC(=NCC1CC[NH2+]CC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000003950777 561690459 /nfs/dbraw/zinc/69/04/59/561690459.db2.gz IXYYNWLSRODQGM-UHFFFAOYSA-N 1 0 553.936 4.920 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000003964224 561691291 /nfs/dbraw/zinc/69/12/91/561691291.db2.gz ZGDKVKUWTCGYOA-URGPHPNLSA-N 1 0 557.533 4.847 1 30 investigational KJEFRO N#Cc1ccc(-c2ccc(OCCC[N@H+]3CCCN(C(=O)[C@@H](Cc4cscn4)NC(=O)c4ccco4)CC3)cc2)cc1 ZINC000003964450 561691376 /nfs/dbraw/zinc/69/13/76/561691376.db2.gz ZZPXXWARRVDGQK-GDLZYMKVSA-N 1 0 583.714 4.619 1 30 KJEFRO CC1=C(C(=O)NCCC[NH+]2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000003975459 561691965 /nfs/dbraw/zinc/69/19/65/561691965.db2.gz DLMPCEBSXNLTAT-XMMPIXPASA-N 1 0 524.587 4.581 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](C[C@@H]2CC=CCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003495 561700971 /nfs/dbraw/zinc/70/09/71/561700971.db2.gz IKOUVIXVVKUGRM-GDLZYMKVSA-N 1 0 585.836 4.993 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](C[C@@H](C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003515 561701103 /nfs/dbraw/zinc/70/11/03/561701103.db2.gz SNSWWRDSINTZSL-DEOSSOPVSA-N 1 0 561.814 4.683 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](CCC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003526 561701076 /nfs/dbraw/zinc/70/10/76/561701076.db2.gz VNDCEDQHPARBRZ-UHFFFAOYSA-N 1 0 561.814 4.683 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](C2CCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000006003540 561701115 /nfs/dbraw/zinc/70/11/15/561701115.db2.gz VQAAEJGLYPKBNZ-UHFFFAOYSA-N 1 0 559.798 4.580 1 30 KJEFRO 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 561704852 /nfs/dbraw/zinc/70/48/52/561704852.db2.gz WGCFLVZYYXDOOX-ZCCVPCTFSA-N 1 0 701.773 4.639 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000011677813 561709778 /nfs/dbraw/zinc/70/97/78/561709778.db2.gz ZGDKVKUWTCGYOA-BXVZCJGGSA-N 1 0 557.533 4.847 1 30 in-vitro KJEFRO N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCNC(=O)c1ccc(N=[N+]=[N-])cc1 ZINC000013456576 561713599 /nfs/dbraw/zinc/71/35/99/561713599.db2.gz YYBQDPLTJJRGCC-UHFFFAOYSA-N 1 0 531.665 4.610 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3cccnc3)CC2)CC1 ZINC000013474992 561714619 /nfs/dbraw/zinc/71/46/19/561714619.db2.gz OXWJECATMBDYIK-RMLRFSFXSA-N 1 0 513.480 4.992 1 30 KJEFRO CO/N=C(\c1ccc(C(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000013474994 561714578 /nfs/dbraw/zinc/71/45/78/561714578.db2.gz JOMKXVYAEOFACX-WGPBWIAQSA-N 1 0 532.607 4.713 1 30 KJEFRO CCO/N=C(\c1ccc(Cl)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000013474996 561714630 /nfs/dbraw/zinc/71/46/30/561714630.db2.gz DLDMOIDCLHDMPT-URGPHPNLSA-N 1 0 513.082 4.738 1 30 KJEFRO CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000013487884 561715344 /nfs/dbraw/zinc/71/53/44/561715344.db2.gz YOVJVIUBJPWGOX-BGABXYSRSA-N 1 0 528.495 4.613 1 30 KJEFRO N#Cc1c(N)nc(-c2ccccc2O)cc1-c1ccc(N2CCCC2)c(NC(=O)CC[NH+]2CCCCC2)c1 ZINC000013488200 561715484 /nfs/dbraw/zinc/71/54/84/561715484.db2.gz JZTBWPUQNGBOMD-UHFFFAOYSA-N 1 0 510.642 4.990 1 30 KJEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccccc1O)Nc1ccccc1 ZINC000013489676 561716029 /nfs/dbraw/zinc/71/60/29/561716029.db2.gz YUQZQAGAQUEFRO-SXOMAYOGSA-N 1 0 529.710 4.891 1 30 KJEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1cccc(O)c1)Nc1ccccc1 ZINC000013489677 561716019 /nfs/dbraw/zinc/71/60/19/561716019.db2.gz LUXLLTJTBWVYLH-SXOMAYOGSA-N 1 0 529.710 4.891 1 30 KJEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccc(O)cc1)Nc1ccccc1 ZINC000013489678 561715952 /nfs/dbraw/zinc/71/59/52/561715952.db2.gz YYOVPCXQEQNQFG-SXOMAYOGSA-N 1 0 529.710 4.891 1 30 KJEFRO C[NH+](C)C[C@@H](O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1 ZINC000013537917 561718030 /nfs/dbraw/zinc/71/80/30/561718030.db2.gz ZCMULLRERXYJLF-LJQANCHMSA-N 1 0 501.418 4.880 1 30 KJEFRO C[NH+](C)C[C@H](O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1 ZINC000013537920 561717979 /nfs/dbraw/zinc/71/79/79/561717979.db2.gz ZCMULLRERXYJLF-IBGZPJMESA-N 1 0 501.418 4.880 1 30 KJEFRO C[NH+](C)C[C@@H](O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538058 561718040 /nfs/dbraw/zinc/71/80/40/561718040.db2.gz HUUHWIKDYLSDJJ-LJQANCHMSA-N 1 0 501.418 4.880 1 30 KJEFRO C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000013538061 561717992 /nfs/dbraw/zinc/71/79/92/561717992.db2.gz HUUHWIKDYLSDJJ-IBGZPJMESA-N 1 0 501.418 4.880 1 30 KJEFRO CC(=O)Nc1ccc(-c2nc3c(C#N)c4n(c3c(N3CC[NH+](CCc5ccccc5)CC3)n2)CCCC4)cc1 ZINC000013559637 561719549 /nfs/dbraw/zinc/71/95/49/561719549.db2.gz IKKSYCBKUKNWIG-UHFFFAOYSA-N 1 0 519.653 4.629 1 30 KJEFRO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(Cc3ccccc3C#N)c3ccccc3)CC2)CC1 ZINC000013560277 561719732 /nfs/dbraw/zinc/71/97/32/561719732.db2.gz AZJZWAKIHZVOES-UHFFFAOYSA-N 1 0 537.708 4.974 1 30 KJEFRO Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(Cc3ccc(C#N)cc3)c3ccccc3)CC2)CC1 ZINC000013560278 561719718 /nfs/dbraw/zinc/71/97/18/561719718.db2.gz AOWLRXYVDVTOJD-UHFFFAOYSA-N 1 0 537.708 4.974 1 30 KJEFRO C[C@H]1C(=O)NCCN1C(Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)=[NH+]C1CCCCC1 ZINC000013581476 561720025 /nfs/dbraw/zinc/72/00/25/561720025.db2.gz NYPNUAIQIYFFLN-SFHVURJKSA-N 1 0 530.500 4.696 1 30 KJEFRO C[C@@H]1C(=O)NCCN1C(Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)=[NH+]C1CCCCC1 ZINC000013581478 561720060 /nfs/dbraw/zinc/72/00/60/561720060.db2.gz NYPNUAIQIYFFLN-GOSISDBHSA-N 1 0 530.500 4.696 1 30 KJEFRO COCC[NH2+]CCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1 ZINC000013584945 561720392 /nfs/dbraw/zinc/72/03/92/561720392.db2.gz MLAYQZHQPOWWIL-UHFFFAOYSA-N 1 0 527.629 4.750 1 30 KJEFRO COC(=O)[C@H](CCSC)N(Cc1ccccc1)C1CC[NH+](Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013586738 561720535 /nfs/dbraw/zinc/72/05/35/561720535.db2.gz NQWIMMAFBCNASI-LJAQVGFWSA-N 1 0 531.726 4.564 1 30 KJEFRO COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000013609440 561721858 /nfs/dbraw/zinc/72/18/58/561721858.db2.gz OCOAWZRMFFUFOR-SNAWJCMRSA-N 1 0 501.978 4.754 1 30 KJEFRO 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 561722156 /nfs/dbraw/zinc/72/21/56/561722156.db2.gz PGNSWMRBUZTYDX-VAWGVZAWSA-N 1 0 516.539 4.737 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC34CCC(c5ccccc53)c3ccccc34)CC2)n1 ZINC000013650742 561723024 /nfs/dbraw/zinc/72/30/24/561723024.db2.gz ZBYAITKQRPYMRS-UHFFFAOYSA-N 1 0 507.686 4.851 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CC3c4ccccc4CCCc4ccccc43)CC2)n1 ZINC000013650749 561722934 /nfs/dbraw/zinc/72/29/34/561722934.db2.gz NQOMOISMLLUNBH-UHFFFAOYSA-N 1 0 509.702 4.947 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([N@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650763 561723030 /nfs/dbraw/zinc/72/30/30/561723030.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 1 0 509.702 4.899 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000013650764 561723044 /nfs/dbraw/zinc/72/30/44/561723044.db2.gz DHFUTAASXVSVFF-NDEPHWFRSA-N 1 0 525.701 4.565 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000013650765 561722915 /nfs/dbraw/zinc/72/29/15/561722915.db2.gz DHFUTAASXVSVFF-MUUNZHRXSA-N 1 0 525.701 4.565 1 30 KJEFRO CC(C)(C)[NH2+]C1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1 ZINC000013676362 561724137 /nfs/dbraw/zinc/72/41/37/561724137.db2.gz QYEUDSXPORTFRD-UHFFFAOYSA-N 1 0 515.702 4.783 1 30 KJEFRO CN(C)/C=[NH+]/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F ZINC000013740063 561725931 /nfs/dbraw/zinc/72/59/31/561725931.db2.gz USPODFQPQAMUFJ-KVSWJAHQSA-N 1 0 518.487 4.743 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759606 561727527 /nfs/dbraw/zinc/72/75/27/561727527.db2.gz OKMJCAKATGKSFX-AREMUKBSSA-N 1 0 521.669 4.893 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759607 561727531 /nfs/dbraw/zinc/72/75/31/561727531.db2.gz OKMJCAKATGKSFX-SANMLTNESA-N 1 0 521.669 4.893 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+][C@@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759613 561727536 /nfs/dbraw/zinc/72/75/36/561727536.db2.gz ZZUINDNCFCBQEP-AREMUKBSSA-N 1 0 507.642 4.851 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+][C@H]3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C ZINC000013759615 561727517 /nfs/dbraw/zinc/72/75/17/561727517.db2.gz ZZUINDNCFCBQEP-SANMLTNESA-N 1 0 507.642 4.851 1 30 KJEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013759630 561727523 /nfs/dbraw/zinc/72/75/23/561727523.db2.gz GIUOZHICALWYAR-AREMUKBSSA-N 1 0 521.669 4.893 1 30 KJEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)n1 ZINC000013759631 561727524 /nfs/dbraw/zinc/72/75/24/561727524.db2.gz GIUOZHICALWYAR-SANMLTNESA-N 1 0 521.669 4.893 1 30 KJEFRO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000013761224 561727804 /nfs/dbraw/zinc/72/78/04/561727804.db2.gz DVOIJAPNWLCYFS-ADNBMCCVSA-N 1 0 505.614 4.886 1 30 KJEFRO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000013761225 561727780 /nfs/dbraw/zinc/72/77/80/561727780.db2.gz DVOIJAPNWLCYFS-UUJPRRBXSA-N 1 0 505.614 4.886 1 30 KJEFRO C[NH+](C)CCCNC(=S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000013782015 561729655 /nfs/dbraw/zinc/72/96/55/561729655.db2.gz HKMFVCXUMMRKOQ-UHFFFAOYSA-N 1 0 519.340 4.985 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1 ZINC000013804427 561731201 /nfs/dbraw/zinc/73/12/01/561731201.db2.gz VNWPVBNZAZUCPR-UHFFFAOYSA-O 1 0 509.677 4.784 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 ZINC000013804437 561731135 /nfs/dbraw/zinc/73/11/35/561731135.db2.gz NWDHGOTTZZCWHZ-UHFFFAOYSA-N 1 0 510.661 4.751 1 30 KJEFRO N#Cc1cccc(C[NH+]2CCC3(CC2)NC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)c1 ZINC000013817772 561732236 /nfs/dbraw/zinc/73/22/36/561732236.db2.gz FEYZOHQAXQSELX-UHFFFAOYSA-N 1 0 510.438 4.682 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c(C(=O)c2ccccc2)c1 ZINC000013863790 561735045 /nfs/dbraw/zinc/73/50/45/561735045.db2.gz PLMGBYYCPYAWIZ-SANMLTNESA-N 1 0 509.631 4.961 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)c2ccccc2)c1 ZINC000013863791 561735133 /nfs/dbraw/zinc/73/51/33/561735133.db2.gz QPYPTVHTUUFCJA-FQEVSTJZSA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(=O)c2ccccc2)c1 ZINC000013863792 561735069 /nfs/dbraw/zinc/73/50/69/561735069.db2.gz LEGLTUJEHNJTIU-FQEVSTJZSA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)c(C(=O)c2ccccc2)c1 ZINC000013863793 561735095 /nfs/dbraw/zinc/73/50/95/561735095.db2.gz IYCHKGRPYNYPKN-FQEVSTJZSA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2cc(Cl)cc(Cl)c2)c(C(=O)c2ccccc2)c1 ZINC000013863794 561735091 /nfs/dbraw/zinc/73/50/91/561735091.db2.gz PXKJKJCVYAEING-FQEVSTJZSA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2cc(Cl)ccc2Cl)c(C(=O)c2ccccc2)c1 ZINC000013863795 561735042 /nfs/dbraw/zinc/73/50/42/561735042.db2.gz FPPIYVAQPYOXJM-FQEVSTJZSA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2cccc(Cl)c2Cl)c(C(=O)c2ccccc2)c1 ZINC000013863796 561735064 /nfs/dbraw/zinc/73/50/64/561735064.db2.gz QCNFRMVLPRKVBE-IBGZPJMESA-N 1 0 502.423 4.601 1 30 KJEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863801 561735077 /nfs/dbraw/zinc/73/50/77/561735077.db2.gz PTLJRRAZNROODO-VWLOTQADSA-N 1 0 509.631 4.884 1 30 KJEFRO CCCCCCCCNC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)CC1 ZINC000014140555 561737071 /nfs/dbraw/zinc/73/70/71/561737071.db2.gz HPRDHOSSXGIXHM-LJAQVGFWSA-N 1 0 540.749 4.911 1 30 KJEFRO Cn1c2c(nc1C(F)(F)F)[C@H](Cc1ccc(F)cc1)N(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)CC2 ZINC000014210473 561737981 /nfs/dbraw/zinc/73/79/81/561737981.db2.gz SHXFVDFLOALCAW-IERDGZPVSA-N 1 0 528.472 4.624 1 30 KJEFRO Cn1c2c(nc1C(F)(F)F)[C@@H](Cc1ccc(F)cc1)N(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)CC2 ZINC000014210475 561737948 /nfs/dbraw/zinc/73/79/48/561737948.db2.gz SHXFVDFLOALCAW-IIBYNOLFSA-N 1 0 528.472 4.624 1 30 KJEFRO COc1ccc(-c2cc(COc3ccc([C@]4([NH3+])CCN([C@H](CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1 ZINC000014210765 561737969 /nfs/dbraw/zinc/73/79/69/561737969.db2.gz RTJSBERXRPXCHO-LXANVCGNSA-N 1 0 568.674 4.796 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1 ZINC000014255384 561738576 /nfs/dbraw/zinc/73/85/76/561738576.db2.gz OQELTDNRIOSQGM-MUUNZHRXSA-N 1 0 543.716 4.784 1 30 KJEFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000014947388 561744752 /nfs/dbraw/zinc/74/47/52/561744752.db2.gz LDYLCLZQCXSJGH-YSMPRRRNSA-N 1 0 562.619 4.948 1 30 KJEFRO CC(C)[NH+]1CCC(NC(=O)c2c(C#N)c3cc(S(C)(=O)=O)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000014949890 561745279 /nfs/dbraw/zinc/74/52/79/561745279.db2.gz WDVNUKZSXSEMJC-UHFFFAOYSA-N 1 0 586.139 4.937 1 30 KJEFRO COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5C[NH+]5CCCC5)cc4)c(=O)c32)cc1 ZINC000014950534 561745553 /nfs/dbraw/zinc/74/55/53/561745553.db2.gz CTNVRGOKCPAVEY-UHFFFAOYSA-N 1 0 502.578 4.714 1 30 KJEFRO Cc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1 ZINC000014954773 561747286 /nfs/dbraw/zinc/74/72/86/561747286.db2.gz URLAUDJYECFULL-NDEPHWFRSA-N 1 0 626.827 4.765 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH2+]CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000022925130 561759725 /nfs/dbraw/zinc/75/97/25/561759725.db2.gz WJNXCARNBUNEMQ-UHFFFAOYSA-N 1 0 516.429 4.848 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](CCO)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357815 561761758 /nfs/dbraw/zinc/76/17/58/561761758.db2.gz GCFYFSXVZCZHBK-UHFFFAOYSA-N 1 0 560.482 4.553 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH2+]CCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000023357821 561761838 /nfs/dbraw/zinc/76/18/38/561761838.db2.gz OGPRLOXNJCGODW-UHFFFAOYSA-N 1 0 560.482 4.865 1 30 KJEFRO COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CC[NH+](C)CC1 ZINC000023357911 561761951 /nfs/dbraw/zinc/76/19/51/561761951.db2.gz KSXHQBAKUGXZSD-UHFFFAOYSA-N 1 0 557.651 4.664 1 30 KJEFRO COc1cc2cc3c(cc2cc1OCCN1CC[NH+](C)CC1)ncc(C#N)c3Nc1cc(OC)c(OC)c(OC)c1 ZINC000023357914 561761989 /nfs/dbraw/zinc/76/19/89/561761989.db2.gz GPGNRRFWAXPCTG-UHFFFAOYSA-N 1 0 557.651 4.664 1 30 KJEFRO Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(C[C@@H](O)C[NH+]3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000026146889 561767299 /nfs/dbraw/zinc/76/72/99/561767299.db2.gz GPYSFGFOHARXCT-LJAQVGFWSA-N 1 0 535.688 4.575 1 30 KJEFRO Cc1ccc(C2(c3ccc(C)cc3)CC(=O)N(C[C@H](O)C[NH+]3CCC(C#N)(c4ccccc4C)CC3)C2=O)cc1 ZINC000026146895 561767340 /nfs/dbraw/zinc/76/73/40/561767340.db2.gz GPYSFGFOHARXCT-GDLZYMKVSA-N 1 0 535.688 4.575 1 30 KJEFRO N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000026292475 561780746 /nfs/dbraw/zinc/78/07/46/561780746.db2.gz ZLIWYFTWXSXVHI-UHFFFAOYSA-N 1 0 534.625 4.810 1 30 KJEFRO CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCNC(=NCCCCOc2cccc(C[NH+]3CCCCC3)c2)NC#N)cc1 ZINC000026294454 561781153 /nfs/dbraw/zinc/78/11/53/561781153.db2.gz WRLNFIHWLHBNHH-UHFFFAOYSA-N 1 0 605.784 4.554 1 30 KJEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)C(C)C)CC2)CC1 ZINC000026296960 561781632 /nfs/dbraw/zinc/78/16/32/561781632.db2.gz VKQLNHVNHKXWJD-UHFFFAOYSA-N 1 0 510.700 4.900 1 30 KJEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)C3CC3)CC2)CC1 ZINC000026375868 561781862 /nfs/dbraw/zinc/78/18/62/561781862.db2.gz HENUVGOJALLNNX-UHFFFAOYSA-N 1 0 508.684 4.654 1 30 KJEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] ZINC000026376126 561782040 /nfs/dbraw/zinc/78/20/40/561782040.db2.gz SVRPBUFBZVAMNK-UHFFFAOYSA-N 1 0 534.625 4.810 1 30 KJEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(C(=O)OCC)CC2)CC1 ZINC000026376601 561782162 /nfs/dbraw/zinc/78/21/62/561782162.db2.gz JQPHWWSHVFGYHV-UHFFFAOYSA-N 1 0 512.672 4.874 1 30 KJEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCN(S(=O)(=O)CCCC)CC2)CC1 ZINC000026378318 561782825 /nfs/dbraw/zinc/78/28/25/561782825.db2.gz BDZALISEBLHWIK-UHFFFAOYSA-N 1 0 560.782 4.848 1 30 KJEFRO CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CC[NH+]1CCC(N2CCCN([C@H](CO)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026400028 561788006 /nfs/dbraw/zinc/78/80/06/561788006.db2.gz ROETYKQAPNITRN-GAOIYXDDSA-N 1 0 730.521 4.987 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)n1 ZINC000026573290 561798519 /nfs/dbraw/zinc/79/85/19/561798519.db2.gz YPVSQLGAMSSSMG-UHFFFAOYSA-N 1 0 603.768 4.882 1 30 KJEFRO C=C1N=C(c2ccccc2)C(C(=O)OCc2ccc(C(=O)NCC[NH3+])cc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577906 561802542 /nfs/dbraw/zinc/80/25/42/561802542.db2.gz JOAOTLAYCFGWGZ-BUGLYGKISA-N 1 0 563.654 4.778 1 30 KJEFRO C=C1N=C(c2ccccc2)C(C(=O)OCc2ccc(C(=O)NCC[NH3+])cc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577907 561802514 /nfs/dbraw/zinc/80/25/14/561802514.db2.gz JOAOTLAYCFGWGZ-IJVBRLQXSA-N 1 0 563.654 4.778 1 30 KJEFRO N#Cc1cc(F)ccc1C1CC[NH+](CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000026657173 561809630 /nfs/dbraw/zinc/80/96/30/561809630.db2.gz PSQXMJPYXNSOJY-HSZRJFAPSA-N 1 0 565.518 4.532 1 30 KJEFRO CC(C)C[C@H]1C[NH2+][C@H](C(=O)NCCCCCC(=O)NO)Cc2ccc(cc2)OCCCCC[C@H]1C(=O)OC(C)(C)C ZINC000026732540 561816880 /nfs/dbraw/zinc/81/68/80/561816880.db2.gz DTHRQNYHGPKVIC-ITHJLQSDSA-N 1 0 575.791 4.942 1 30 KJEFRO CN(c1c(CN2CC[NH+](C)CC2)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000026745756 561818767 /nfs/dbraw/zinc/81/87/67/561818767.db2.gz LGVIBWRSRHZDQG-UHFFFAOYSA-N 1 0 623.957 4.586 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000026751794 561819817 /nfs/dbraw/zinc/81/98/17/561819817.db2.gz AQNOWBPPTBWZIJ-UHFFFAOYSA-O 1 0 545.689 4.708 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1 ZINC000026753077 561820104 /nfs/dbraw/zinc/82/01/04/561820104.db2.gz GLNSILZLFCRAHR-UHFFFAOYSA-N 1 0 554.714 4.767 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br ZINC000026816963 561820344 /nfs/dbraw/zinc/82/03/44/561820344.db2.gz NDGXIQGBVXXAMV-UHFFFAOYSA-O 1 0 531.496 4.937 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I ZINC000026821967 561821326 /nfs/dbraw/zinc/82/13/26/561821326.db2.gz CIJXSHUKVKDCNT-UHFFFAOYSA-O 1 0 578.496 4.779 1 30 KJEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000026822221 561821388 /nfs/dbraw/zinc/82/13/88/561821388.db2.gz OEIYASQJAKZTCX-UHFFFAOYSA-O 1 0 607.778 4.975 1 30 KJEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@@H](Cn2cncn2)c2ccccc2)CC1 ZINC000026832535 561823331 /nfs/dbraw/zinc/82/33/31/561823331.db2.gz IDGQZNYHJUDSLV-VWLOTQADSA-N 1 0 518.618 4.649 1 30 KJEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CC[C@H](Cn2cncn2)c2ccccc2)CC1 ZINC000026832539 561823321 /nfs/dbraw/zinc/82/33/21/561823321.db2.gz IDGQZNYHJUDSLV-RUZDIDTESA-N 1 0 518.618 4.649 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)CC1 ZINC000026841692 561825856 /nfs/dbraw/zinc/82/58/56/561825856.db2.gz UZWDISBQLUFQNF-XLVZBRSZSA-N 1 0 543.506 4.538 1 30 KJEFRO CNC(=O)CO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000026842235 561825933 /nfs/dbraw/zinc/82/59/33/561825933.db2.gz AKFKVWRGZGPBHW-PJJLUWSFSA-N 1 0 583.571 4.940 1 30 KJEFRO CCO/N=C(\c1ccc(OC(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000026848746 561826946 /nfs/dbraw/zinc/82/69/46/561826946.db2.gz MTHXVPHSKKLNEE-MHTZHOPKSA-N 1 0 562.633 4.983 1 30 KJEFRO CO/N=C(\c1ccc(OC(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000026848826 561826944 /nfs/dbraw/zinc/82/69/44/561826944.db2.gz YQCLAYRIYWYIKH-WGPBWIAQSA-N 1 0 548.606 4.593 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccc[n+]3[O-])CC2)CC1 ZINC000026848832 561826917 /nfs/dbraw/zinc/82/69/17/561826917.db2.gz HSAKOKPUPOVOFH-RMLRFSFXSA-N 1 0 543.506 4.538 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(=O)[nH]c3C)CC2)CC1 ZINC000026851740 561827324 /nfs/dbraw/zinc/82/73/24/561827324.db2.gz XXBAQSKVZOMDJH-GKPLWNPISA-N 1 0 557.533 4.902 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[nH]c3=O)CC2)CC1 ZINC000026940176 561828117 /nfs/dbraw/zinc/82/81/17/561828117.db2.gz UDYZLBDATCUMND-BGABXYSRSA-N 1 0 543.506 4.593 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)CC1 ZINC000026940475 561828085 /nfs/dbraw/zinc/82/80/85/561828085.db2.gz NSNVDTQEDMRJDI-QCKNELIISA-N 1 0 557.533 4.902 1 30 KJEFRO CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=[NH2+])Nc1ccccc1[N+](=O)[O-] ZINC000026946329 561828551 /nfs/dbraw/zinc/82/85/51/561828551.db2.gz GHDDEVKIZGAFSU-PQHLKRTFSA-N 1 0 578.673 4.545 1 30 KJEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH2+]CCO)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027082973 561835416 /nfs/dbraw/zinc/83/54/16/561835416.db2.gz HNFHUCALASXZGS-BHGSVWKISA-N 1 0 508.833 4.690 1 30 KJEFRO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=N/CCC[NH2+]CCO)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027082980 561835389 /nfs/dbraw/zinc/83/53/89/561835389.db2.gz HNFHUCALASXZGS-IXNGNONCSA-N 1 0 508.833 4.690 1 30 KJEFRO O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCC[NH+](CCO)CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085231 561836163 /nfs/dbraw/zinc/83/61/63/561836163.db2.gz LZZHUIOYTSKLOT-RWGYWVCDSA-N 1 0 536.887 4.684 1 30 KJEFRO O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCC[NH+](CCO)CCO)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085238 561836190 /nfs/dbraw/zinc/83/61/90/561836190.db2.gz LZZHUIOYTSKLOT-JZZDQAFYSA-N 1 0 536.887 4.684 1 30 KJEFRO CC[NH+](CC)CC/N=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087777 561836716 /nfs/dbraw/zinc/83/67/16/561836716.db2.gz HOCBKJLIMSEOOC-AEYHNIDISA-N 1 0 528.049 4.779 1 30 KJEFRO CC[NH+](CC)CC/N=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087783 561836822 /nfs/dbraw/zinc/83/68/22/561836822.db2.gz HOCBKJLIMSEOOC-GBFJIPRGSA-N 1 0 528.049 4.779 1 30 KJEFRO N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(C(=[NH2+])NO)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1 ZINC000027093767 561837716 /nfs/dbraw/zinc/83/77/16/561837716.db2.gz GNPYXBMOZFIQNG-XWHIBYANSA-N 1 0 642.707 4.775 1 30 KJEFRO 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 561839138 /nfs/dbraw/zinc/83/91/38/561839138.db2.gz HRGWOBWNQPZNAE-VKQIGKSZSA-N 1 0 545.079 4.875 1 30 KJEFRO CN1CCN(C(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC2CCCCC2)=[NH+]C2CCCCC2)CC1 ZINC000027180134 561841652 /nfs/dbraw/zinc/84/16/52/561841652.db2.gz KFAMWAQIBQJQMP-LJAQVGFWSA-N 1 0 503.735 4.726 1 30 KJEFRO O=C1[C@H](Cc2ccc(OCc3ccccc3)cc2)N(CCC#Cc2ccccc2)C(=O)N1CC[NH+]1CCCC1 ZINC000027183518 561842149 /nfs/dbraw/zinc/84/21/49/561842149.db2.gz MWEDDBPDJBHBFP-HKBQPEDESA-N 1 0 521.661 4.979 1 30 KJEFRO N#Cc1cc2c(cc1N1CCN(c3cccc(C(F)(F)F)c3)CC1)n(O)c1ccc(Cl)cc1[n+]2=O ZINC000027299054 561848763 /nfs/dbraw/zinc/84/87/63/561848763.db2.gz LPKWWGDNNUNWLD-UHFFFAOYSA-N 1 0 500.888 4.817 1 30 KJEFRO COc1cc2c(cc1OCCC[N@@H+]1CCCC[C@@H]1C)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299763 561848877 /nfs/dbraw/zinc/84/88/77/561848877.db2.gz SNGNZNPCCSZZBJ-QFIPXVFZSA-N 1 0 543.672 4.507 1 30 KJEFRO COc1cc2c(cc1OCCC[N@@H+]1CCCC[C@H]1C)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027299769 561848893 /nfs/dbraw/zinc/84/88/93/561848893.db2.gz SNGNZNPCCSZZBJ-JOCHJYFZSA-N 1 0 543.672 4.507 1 30 KJEFRO C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000027310618 561850617 /nfs/dbraw/zinc/85/06/17/561850617.db2.gz MLDJHRMLCGGPCX-MPVHDEDSSA-N 1 0 651.797 4.994 1 30 KJEFRO C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000027310623 561850582 /nfs/dbraw/zinc/85/05/82/561850582.db2.gz MLDJHRMLCGGPCX-PLNYQQSISA-N 1 0 651.797 4.994 1 30 KJEFRO C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C ZINC000027310628 561850624 /nfs/dbraw/zinc/85/06/24/561850624.db2.gz MLDJHRMLCGGPCX-UCWRNPJKSA-N 1 0 651.797 4.994 1 30 KJEFRO C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000027310632 561850589 /nfs/dbraw/zinc/85/05/89/561850589.db2.gz MLDJHRMLCGGPCX-ZXYGRJGVSA-N 1 0 651.797 4.994 1 30 KJEFRO CNC(=O)C1(N2CCOCC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc32)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027312830 561851078 /nfs/dbraw/zinc/85/10/78/561851078.db2.gz DLHSSQJBIRRJJA-AREMUKBSSA-N 1 0 650.607 4.704 1 30 KJEFRO CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027320457 561852605 /nfs/dbraw/zinc/85/26/05/561852605.db2.gz PSMWETCHLLHYKZ-UHFFFAOYSA-N 1 0 605.695 4.951 1 30 KJEFRO COc1ccc(-c2c(C#N)c3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(C(=O)O[C@@H]2CCOC2)cn3Cc2ccccc2F)cc1 ZINC000027320658 561852578 /nfs/dbraw/zinc/85/25/78/561852578.db2.gz YYXLBWIDMLZERV-MUUNZHRXSA-N 1 0 635.696 4.851 1 30 KJEFRO COc1ccc(-c2c(C#N)c3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(C(=O)O[C@H]2CCOC2)cn3Cc2ccccc2F)cc1 ZINC000027320665 561852587 /nfs/dbraw/zinc/85/25/87/561852587.db2.gz YYXLBWIDMLZERV-NDEPHWFRSA-N 1 0 635.696 4.851 1 30 KJEFRO CCOC(=O)c1cn(Cc2ccccc2C#N)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027321994 561852760 /nfs/dbraw/zinc/85/27/60/561852760.db2.gz UPSDFJYPLKEVPC-UHFFFAOYSA-N 1 0 600.679 4.814 1 30 KJEFRO CNC(=O)C1(N2CCOCC2=O)CC[NH+](CC[C@H](CN(C)C(=O)c2c3ccccc3cc(C#N)c2OC)c2ccc(Cl)c(Cl)c2)CC1 ZINC000027323453 561853026 /nfs/dbraw/zinc/85/30/26/561853026.db2.gz BCFFZBYIVJMBPO-RUZDIDTESA-N 1 0 680.633 4.712 1 30 KJEFRO CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@H+](C)CCc3ccccn3)n2c1=O ZINC000027325659 561853590 /nfs/dbraw/zinc/85/35/90/561853590.db2.gz NMZYKPCHWVJCJF-UHFFFAOYSA-N 1 0 575.669 4.943 1 30 KJEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000027328437 561854181 /nfs/dbraw/zinc/85/41/81/561854181.db2.gz DNCWKEUOFPQAOA-UHFFFAOYSA-N 1 0 501.585 4.800 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C ZINC000027330645 561854920 /nfs/dbraw/zinc/85/49/20/561854920.db2.gz GDCLUWIKTDVMDC-RUZDIDTESA-N 1 0 619.195 4.793 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C ZINC000027330649 561854892 /nfs/dbraw/zinc/85/48/92/561854892.db2.gz GDCLUWIKTDVMDC-VWLOTQADSA-N 1 0 619.195 4.793 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+][C@@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C ZINC000027331348 561855048 /nfs/dbraw/zinc/85/50/48/561855048.db2.gz YVTAHDZTVZAOLD-AREMUKBSSA-N 1 0 605.168 4.750 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+][C@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C ZINC000027331350 561855023 /nfs/dbraw/zinc/85/50/23/561855023.db2.gz YVTAHDZTVZAOLD-SANMLTNESA-N 1 0 605.168 4.750 1 30 KJEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)n1 ZINC000027332526 561855270 /nfs/dbraw/zinc/85/52/70/561855270.db2.gz VDEZFHFFESVMPI-RUZDIDTESA-N 1 0 619.195 4.793 1 30 KJEFRO C=CCNc1nc2c(ncn2CC=C)c(N2CCC([NH2+]C[C@H]3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)n1 ZINC000027332530 561855292 /nfs/dbraw/zinc/85/52/92/561855292.db2.gz VDEZFHFFESVMPI-VWLOTQADSA-N 1 0 619.195 4.793 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4NC(=O)c4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027407026 561855639 /nfs/dbraw/zinc/85/56/39/561855639.db2.gz RHOHOPIORUHPME-VWLOTQADSA-N 1 0 534.668 4.566 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4NC(=O)c4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027407030 561855651 /nfs/dbraw/zinc/85/56/51/561855651.db2.gz RHOHOPIORUHPME-RUZDIDTESA-N 1 0 534.668 4.566 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4N(CCC)S(=O)(=O)c4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027414139 561856809 /nfs/dbraw/zinc/85/68/09/561856809.db2.gz VTYUMKPNIZXZRB-HHHXNRCGSA-N 1 0 612.804 4.919 1 30 KJEFRO C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4N(CCC)S(=O)(=O)c4ccccc43)CC2)nc2c1ncn2CC=C ZINC000027414144 561856810 /nfs/dbraw/zinc/85/68/10/561856810.db2.gz VTYUMKPNIZXZRB-MHZLTWQESA-N 1 0 612.804 4.919 1 30 KJEFRO CCO/N=C(/c1ccc(Cl)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027517433 561861199 /nfs/dbraw/zinc/86/11/99/561861199.db2.gz DLDMOIDCLHDMPT-BXVZCJGGSA-N 1 0 513.082 4.738 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(C)[nH]c3=O)CC2)CC1 ZINC000027517509 561861262 /nfs/dbraw/zinc/86/12/62/561861262.db2.gz NSNVDTQEDMRJDI-GDWJVWIDSA-N 1 0 557.533 4.902 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[nH]c3=O)CC2)CC1 ZINC000027517674 561861390 /nfs/dbraw/zinc/86/13/90/561861390.db2.gz UDYZLBDATCUMND-KRUMMXJUSA-N 1 0 543.506 4.593 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1 ZINC000027518679 561862527 /nfs/dbraw/zinc/86/25/27/561862527.db2.gz GOONFQIXEZVCEW-BXVZCJGGSA-N 1 0 557.533 4.847 1 30 KJEFRO CO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027519287 561863071 /nfs/dbraw/zinc/86/30/71/561863071.db2.gz YQCLAYRIYWYIKH-MKCFTUBBSA-N 1 0 548.606 4.593 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(N)nc3C)CC2)CC1 ZINC000027519509 561863112 /nfs/dbraw/zinc/86/31/12/561863112.db2.gz QXCCLDOGZNCHDB-TZHWMEPESA-N 1 0 557.537 4.586 1 30 KJEFRO CCO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027519567 561863147 /nfs/dbraw/zinc/86/31/47/561863147.db2.gz MTHXVPHSKKLNEE-MKFPQRGTSA-N 1 0 562.633 4.983 1 30 KJEFRO CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1 ZINC000027519869 561863294 /nfs/dbraw/zinc/86/32/94/561863294.db2.gz YOVJVIUBJPWGOX-KRUMMXJUSA-N 1 0 528.495 4.613 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3cccnc3)CC2)CC1 ZINC000027520372 561863539 /nfs/dbraw/zinc/86/35/39/561863539.db2.gz OXWJECATMBDYIK-OLFWJLLRSA-N 1 0 513.480 4.992 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(=O)[nH]c3C)CC2)CC1 ZINC000027520445 561863543 /nfs/dbraw/zinc/86/35/43/561863543.db2.gz XXBAQSKVZOMDJH-ZXPTYKNPSA-N 1 0 557.533 4.902 1 30 KJEFRO CNC(=O)CO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000027522005 561864336 /nfs/dbraw/zinc/86/43/36/561864336.db2.gz AKFKVWRGZGPBHW-MDVFONAFSA-N 1 0 583.571 4.940 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)nc(NC(C)=O)nc3C)CC2)CC1 ZINC000027522384 561864549 /nfs/dbraw/zinc/86/45/49/561864549.db2.gz RVSIQKYLHDJIHM-CLIDGEQKSA-N 1 0 599.574 4.962 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3ccc[n+]([O-])c3C)CC2)CC1 ZINC000027522495 561864544 /nfs/dbraw/zinc/86/45/44/561864544.db2.gz UZWDISBQLUFQNF-GNVQSUKOSA-N 1 0 543.506 4.538 1 30 KJEFRO CO/N=C(/c1ccc(C(F)(F)F)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027523068 561864719 /nfs/dbraw/zinc/86/47/19/561864719.db2.gz JOMKXVYAEOFACX-MKCFTUBBSA-N 1 0 532.607 4.713 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)ccc[n+]3[O-])CC2)CC1 ZINC000027523069 561864729 /nfs/dbraw/zinc/86/47/29/561864729.db2.gz HSAKOKPUPOVOFH-OLFWJLLRSA-N 1 0 543.506 4.538 1 30 KJEFRO CC[NH+](CC)CCN1c2cc(C#CCCC(=O)N3CCOCC3)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000027523720 561865168 /nfs/dbraw/zinc/86/51/68/561865168.db2.gz WWMWHXCJRJZLFM-MGBGTMOVSA-N 1 0 607.673 4.773 1 30 KJEFRO CC[NH+](CC)CCN1c2cc(C#CCCC(=O)N3CCOCC3)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000027523721 561865189 /nfs/dbraw/zinc/86/51/89/561865189.db2.gz WWMWHXCJRJZLFM-XIFFEERXSA-N 1 0 607.673 4.773 1 30 KJEFRO CCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027563497 561871345 /nfs/dbraw/zinc/87/13/45/561871345.db2.gz JUEGCEMTUPDDGU-PMERELPUSA-N 1 0 588.705 4.522 1 30 KJEFRO CCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027563500 561871340 /nfs/dbraw/zinc/87/13/40/561871340.db2.gz JUEGCEMTUPDDGU-SSEXGKCCSA-N 1 0 588.705 4.522 1 30 KJEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564551 561871831 /nfs/dbraw/zinc/87/18/31/561871831.db2.gz CIMSZTVVTWKOJY-SKDBZILTSA-N 1 0 629.714 4.840 1 30 KJEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564553 561871842 /nfs/dbraw/zinc/87/18/42/561871842.db2.gz CIMSZTVVTWKOJY-ONLUTYIHSA-N 1 0 629.714 4.840 1 30 KJEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(NC(=N[C@@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OC ZINC000027617400 561871908 /nfs/dbraw/zinc/87/19/08/561871908.db2.gz RKWJKTUYVGDBMX-OGYCQUNQSA-N 1 0 533.576 4.982 1 30 KJEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(NC(=N[C@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OC ZINC000027617403 561872011 /nfs/dbraw/zinc/87/20/11/561872011.db2.gz RKWJKTUYVGDBMX-IZLQMQKLSA-N 1 0 533.576 4.982 1 30 KJEFRO COc1ccc(C#Cc2ccc([S@@](C)=O)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722391 561880707 /nfs/dbraw/zinc/88/07/07/561880707.db2.gz WMKUABMVJOMHRV-CFCWSMIUSA-N 1 0 505.680 4.955 1 30 KJEFRO COc1ccc(C#Cc2ccc([S@](C)=O)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722398 561880725 /nfs/dbraw/zinc/88/07/25/561880725.db2.gz WMKUABMVJOMHRV-BUFIKQNTSA-N 1 0 505.680 4.955 1 30 KJEFRO COc1ccc(C#Cc2ccc([S@@](C)=O)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722404 561880750 /nfs/dbraw/zinc/88/07/50/561880750.db2.gz WMKUABMVJOMHRV-YMLFONJDSA-N 1 0 505.680 4.955 1 30 KJEFRO COc1ccc(C#Cc2ccc([S@](C)=O)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027722411 561880758 /nfs/dbraw/zinc/88/07/58/561880758.db2.gz WMKUABMVJOMHRV-OBAIXPRGSA-N 1 0 505.680 4.955 1 30 KJEFRO C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[N@H+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027728399 561881146 /nfs/dbraw/zinc/88/11/46/561881146.db2.gz DTMMAGTUWSXMSQ-HSZRJFAPSA-N 1 0 602.711 4.602 1 30 KJEFRO CCO/N=C(\c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1 ZINC000027749728 561883251 /nfs/dbraw/zinc/88/32/51/561883251.db2.gz GOONFQIXEZVCEW-URGPHPNLSA-N 1 0 557.533 4.847 1 30 KJEFRO CC(=O)C1=C(c2c3ccccc3n(CCCSC(N)=[NH2+])c2-c2cc3ccccc3s2)C(=O)NC1=O ZINC000027851473 561886100 /nfs/dbraw/zinc/88/61/00/561886100.db2.gz XNKIVXYFRPYKHO-UHFFFAOYSA-N 1 0 502.621 4.539 1 30 KJEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc(Br)c3)C2=O)cc1 ZINC000027859445 561886901 /nfs/dbraw/zinc/88/69/01/561886901.db2.gz IOTPEJFSRLIAMG-HHHXNRCGSA-N 1 0 526.438 4.813 1 30 KJEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc(Br)c3)C2=O)cc1 ZINC000027859452 561886874 /nfs/dbraw/zinc/88/68/74/561886874.db2.gz IOTPEJFSRLIAMG-MHZLTWQESA-N 1 0 526.438 4.813 1 30 KJEFRO C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028006966 561895596 /nfs/dbraw/zinc/89/55/96/561895596.db2.gz UMQMJFHXEJUFPJ-ZEYRIAILSA-N 1 0 683.782 4.822 1 30 KJEFRO C[C@]12CC[C@@H](c3ccc4nc(C(F)(F)F)ccc4c3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc3ccccc3s1)CS2 ZINC000028006970 561895825 /nfs/dbraw/zinc/89/58/25/561895825.db2.gz UMQMJFHXEJUFPJ-PQASQDDBSA-N 1 0 683.782 4.822 1 30 KJEFRO CCOc1cc2ncc(C#N)c(Nc3ccc(N4CCOCC4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000028124350 561904760 /nfs/dbraw/zinc/90/47/60/561904760.db2.gz YMGSXLGOBDZXQH-AATRIKPKSA-N 1 0 535.048 4.795 1 30 KJEFRO CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CC[NH+](C)CC2)cc1 ZINC000028223542 561907576 /nfs/dbraw/zinc/90/75/76/561907576.db2.gz WGPIMMRNIAYWBT-UHFFFAOYSA-N 1 0 547.677 4.509 1 30 KJEFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(F)(F)F)cc4)n3)ccc2O)CC1 ZINC000028251782 561910997 /nfs/dbraw/zinc/91/09/97/561910997.db2.gz SWCXUTJPLLTNTG-UHFFFAOYSA-N 1 0 568.526 4.769 1 30 KJEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)Nc1ccc(Oc2cccnc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028254384 561911259 /nfs/dbraw/zinc/91/12/59/561911259.db2.gz QLMOBIVSZIUHQP-LJAQVGFWSA-N 1 0 650.761 4.790 1 30 KJEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028254759 561911278 /nfs/dbraw/zinc/91/12/78/561911278.db2.gz YZZSRMCQLWIQSL-PMERELPUSA-N 1 0 664.788 4.978 1 30 KJEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(OC)cc3)n2)ccc1O ZINC000028254916 561911407 /nfs/dbraw/zinc/91/14/07/561911407.db2.gz BFFAIIYOYQNZGY-UHFFFAOYSA-N 1 0 503.529 4.853 1 30 KJEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028255492 561911379 /nfs/dbraw/zinc/91/13/79/561911379.db2.gz BVMWUOUQNBEUQC-PMERELPUSA-N 1 0 664.788 4.978 1 30 KJEFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(C(=O)c5ccccc5)cc4)n3)ccc2O)CC1 ZINC000028257426 561911760 /nfs/dbraw/zinc/91/17/60/561911760.db2.gz UIOBXYCYXPMGCG-UHFFFAOYSA-N 1 0 604.637 4.981 1 30 KJEFRO CC(C)[NH+](CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C ZINC000028345038 561914716 /nfs/dbraw/zinc/91/47/16/561914716.db2.gz GZPWLMJSXBRCDW-HHHXNRCGSA-N 1 0 520.674 4.839 1 30 KJEFRO CC(C)[NH+](CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C ZINC000028345045 561914744 /nfs/dbraw/zinc/91/47/44/561914744.db2.gz GZPWLMJSXBRCDW-MHZLTWQESA-N 1 0 520.674 4.839 1 30 KJEFRO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028351230 561915516 /nfs/dbraw/zinc/91/55/16/561915516.db2.gz GZPFSVVEOIXUBD-LJAQVGFWSA-N 1 0 539.698 4.530 1 30 KJEFRO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028351237 561915498 /nfs/dbraw/zinc/91/54/98/561915498.db2.gz GZPFSVVEOIXUBD-GDLZYMKVSA-N 1 0 539.698 4.530 1 30 KJEFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028363787 561917191 /nfs/dbraw/zinc/91/71/91/561917191.db2.gz WYISQCKXGKXPAA-WMBTUWJCSA-N 1 0 540.774 4.852 1 30 KJEFRO CCCCC[N@@H+]1CC[C@@](CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372169 561918493 /nfs/dbraw/zinc/91/84/93/561918493.db2.gz YDTKUAMJIYPIGB-LJAQVGFWSA-N 1 0 539.698 4.674 1 30 KJEFRO CCCCC[N@@H+]1CC[C@](CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372177 561918481 /nfs/dbraw/zinc/91/84/81/561918481.db2.gz YDTKUAMJIYPIGB-GDLZYMKVSA-N 1 0 539.698 4.674 1 30 KJEFRO O=[N+]([O-])c1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1 ZINC000028372586 561918625 /nfs/dbraw/zinc/91/86/25/561918625.db2.gz JXCVYHNJQBCYNI-UHFFFAOYSA-N 1 0 502.232 4.997 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=NC#N)Nc2ccc(-c3ccccn3)cc2)CC1 ZINC000028381452 561920212 /nfs/dbraw/zinc/92/02/12/561920212.db2.gz MUWYDJMHRSQTKQ-UHFFFAOYSA-N 1 0 605.747 4.836 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=NCc2ccc(C(C)C)cc2)NC#N)CC1 ZINC000028385327 561920977 /nfs/dbraw/zinc/92/09/77/561920977.db2.gz KCMCGEICEBJKKM-UHFFFAOYSA-N 1 0 584.769 4.765 1 30 KJEFRO NC(=O)N(O)CCC#Cc1ccc(OCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028455995 561923679 /nfs/dbraw/zinc/92/36/79/561923679.db2.gz RKEGNNLTPLWIIC-UHFFFAOYSA-N 1 0 548.634 4.652 1 30 KJEFRO COc1ccc(CC[NH2+]C2CCN(C(=O)CC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028457118 561924209 /nfs/dbraw/zinc/92/42/09/561924209.db2.gz SYKLIXLTWQRNDJ-WJOKGBTCSA-N 1 0 537.701 4.742 1 30 KJEFRO COc1ccc(CC[NH2+]C2CCN(C(=O)CC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028457121 561924191 /nfs/dbraw/zinc/92/41/91/561924191.db2.gz SYKLIXLTWQRNDJ-HKBQPEDESA-N 1 0 537.701 4.742 1 30 KJEFRO C=C(CC)C(=O)c1ccc(OCC(=O)O[C@@H](C[NH2+]C(C)C)Cc2ccc(CC(N)=O)cc2)c(Cl)c1Cl ZINC000028462102 561925333 /nfs/dbraw/zinc/92/53/33/561925333.db2.gz RDEGZDSXMLWTBL-HXUWFJFHSA-N 1 0 535.468 4.701 1 30 KJEFRO C=C(CC)C(=O)c1ccc(OCC(=O)O[C@H](C[NH2+]C(C)C)Cc2ccc(CC(N)=O)cc2)c(Cl)c1Cl ZINC000028462105 561925348 /nfs/dbraw/zinc/92/53/48/561925348.db2.gz RDEGZDSXMLWTBL-FQEVSTJZSA-N 1 0 535.468 4.701 1 30 KJEFRO C[NH+]1CCN(CCOc2ccc(COc3ccccc3Nc3nc(C#N)nc4c3ncn4C3CCCC3)cc2)CC1 ZINC000028472406 561927261 /nfs/dbraw/zinc/92/72/61/561927261.db2.gz WAQLYLNMWXUBCF-UHFFFAOYSA-N 1 0 552.683 4.762 1 30 KJEFRO 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 561928258 /nfs/dbraw/zinc/92/82/58/561928258.db2.gz ZXXLRCVKQUILPH-JKWAAVNQSA-N 1 0 516.539 4.737 1 30 KJEFRO CCc1c(C(=O)N2CCc3cc4ccnc(N5CC[NH+](C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028528310 561932953 /nfs/dbraw/zinc/93/29/53/561932953.db2.gz AMELELHWAJMSSS-UHFFFAOYSA-N 1 0 519.653 4.588 1 30 KJEFRO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[N@H+]3CC[C@H](O)C3)cc2)c1 ZINC000028529509 561934206 /nfs/dbraw/zinc/93/42/06/561934206.db2.gz BUGRTZMNHWAJRY-NDEPHWFRSA-N 1 0 565.501 4.999 1 30 KJEFRO N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CC[N@H+]3CC[C@@H](O)C3)cc2)c1 ZINC000028529827 561934422 /nfs/dbraw/zinc/93/44/22/561934422.db2.gz BUGRTZMNHWAJRY-MUUNZHRXSA-N 1 0 565.501 4.999 1 30 KJEFRO COc1cc(-c2nn(C3CC[NH+](C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C#N)ccc2n1C ZINC000028564744 561935720 /nfs/dbraw/zinc/93/57/20/561935720.db2.gz BXDOISZIOCCOSD-UHFFFAOYSA-N 1 0 605.703 4.516 1 30 KJEFRO N#Cc1ccc([C@@]23C[C@@H]2[C@H](N(CCCN2CC[NH2+]CC2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC3)cc1 ZINC000028571611 561939379 /nfs/dbraw/zinc/93/93/79/561939379.db2.gz DQAUVQWGUDFZKV-DFZDUAMZSA-N 1 0 529.582 4.966 1 30 KJEFRO CCCC[C@H](NC(=O)c1ccc(CNC(N)=[NH2+])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[C@H]1c1cccc(Cl)c1 ZINC000028572625 561940292 /nfs/dbraw/zinc/94/02/92/561940292.db2.gz BGFIVDZJUZNYNB-CRNKYVSFSA-N 1 0 611.231 4.776 1 30 KJEFRO C[NH+]1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000028572727 561940391 /nfs/dbraw/zinc/94/03/91/561940391.db2.gz HDFATZWMVJFIFI-DFZDUAMZSA-N 1 0 529.582 4.918 1 30 KJEFRO CC[NH+](CC)CCC[C@@H](C)NC(N)=NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC ZINC000028572755 561940422 /nfs/dbraw/zinc/94/04/22/561940422.db2.gz CCJUWIYINCXFCD-QGZVFWFLSA-N 1 0 537.474 4.731 1 30 KJEFRO CC[NH+](CC)CCC[C@H](C)NC(N)=NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC ZINC000028572757 561940410 /nfs/dbraw/zinc/94/04/10/561940410.db2.gz CCJUWIYINCXFCD-KRWDZBQOSA-N 1 0 537.474 4.731 1 30 KJEFRO C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028642715 561943855 /nfs/dbraw/zinc/94/38/55/561943855.db2.gz VGJYQIWXICQKNH-WZGDJCGDSA-N 1 0 556.575 4.636 1 30 KJEFRO 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 561945669 /nfs/dbraw/zinc/94/56/69/561945669.db2.gz VYOBEEVHHNSQFO-NNGOBPNTSA-N 1 0 538.067 4.905 1 30 KJEFRO 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 561945690 /nfs/dbraw/zinc/94/56/90/561945690.db2.gz VYOBEEVHHNSQFO-SEZQQHBBSA-N 1 0 538.067 4.905 1 30 KJEFRO 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 561945707 /nfs/dbraw/zinc/94/57/07/561945707.db2.gz WVYKSNNPXHSIPD-SLFPBUGXSA-N 1 0 523.475 4.732 1 30 KJEFRO [NH3+][C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 ZINC000028655621 561946684 /nfs/dbraw/zinc/94/66/84/561946684.db2.gz SZYFHRXJYNBDKS-VWLOTQADSA-N 1 0 502.615 4.647 1 30 KJEFRO CCCN(CCC)C(=O)c1cc(CC#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000028705202 561948949 /nfs/dbraw/zinc/94/89/49/561948949.db2.gz DCBXSNBDNFBYSA-AJQTZOPKSA-N 1 0 570.734 4.515 1 30 KJEFRO N#Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CC[NH+](CC5CCOCC5)CC4)CCCC3)sc2c1 ZINC000028711708 561952328 /nfs/dbraw/zinc/95/23/28/561952328.db2.gz UMKIGJRGCKPORD-WJOKGBTCSA-N 1 0 655.865 4.798 1 30 KJEFRO CC(C)([NH3+])C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 ZINC000028823606 561968365 /nfs/dbraw/zinc/96/83/65/561968365.db2.gz UPKYAAANFCQHRK-UHFFFAOYSA-N 1 0 501.443 4.666 1 30 KJEFRO COc1cc(OC)c(N2CCN(c3ccccc3)CC2)cc1C(=O)/C=C/c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000028871330 561974248 /nfs/dbraw/zinc/97/42/48/561974248.db2.gz PXSHSPALWXKRJW-SDNWHVSQSA-N 1 0 526.681 4.678 1 30 KJEFRO C=CCNC(=O)Cn1c2ccccc2n(C2CC[NH+](CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874965 561975449 /nfs/dbraw/zinc/97/54/49/561975449.db2.gz QNDUBQQKEYXAEX-NDEPHWFRSA-N 1 0 534.701 4.553 1 30 KJEFRO C=CCNC(=O)Cn1c2ccccc2n(C2CC[NH+](CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874969 561975438 /nfs/dbraw/zinc/97/54/38/561975438.db2.gz QNDUBQQKEYXAEX-MUUNZHRXSA-N 1 0 534.701 4.553 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000028888022 561977919 /nfs/dbraw/zinc/97/79/19/561977919.db2.gz VRGKLHSYJFONDB-UHFFFAOYSA-N 1 0 510.425 4.773 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CC[NH2+]CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000028888048 561978035 /nfs/dbraw/zinc/97/80/35/561978035.db2.gz XPRRLPNUCNFQJO-UHFFFAOYSA-N 1 0 510.425 4.821 1 30 KJEFRO N#Cc1ncc2nc1OCCCCOc1cc(OC(=O)N3CCC([NH+]4CCCCC4)CC3)c(Cl)cc1NC(=O)N2 ZINC000028963289 561984631 /nfs/dbraw/zinc/98/46/31/561984631.db2.gz RLSXFLSACOHPEL-UHFFFAOYSA-N 1 0 570.050 4.646 1 30 KJEFRO [NH3+]Cc1ccc2c(c1)C1(CN2S(=O)(=O)c2ccccc2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 ZINC000029126303 561998502 /nfs/dbraw/zinc/99/85/02/561998502.db2.gz PCGHJOYQJJXOTQ-UHFFFAOYSA-N 1 0 551.668 4.521 1 30 KJEFRO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCCn2ccnc2)cc1 ZINC000029130246 562002383 /nfs/dbraw/zinc/00/23/83/562002383.db2.gz NXDUYTJKKDOUSB-UHFFFAOYSA-N 1 0 519.049 4.982 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](C[C@H]2CC=CCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029131992 562003256 /nfs/dbraw/zinc/00/32/56/562003256.db2.gz IKOUVIXVVKUGRM-LJAQVGFWSA-N 1 0 585.836 4.993 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](C[C@H](C)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029132739 562003422 /nfs/dbraw/zinc/00/34/22/562003422.db2.gz SNSWWRDSINTZSL-XMMPIXPASA-N 1 0 561.814 4.683 1 30 KJEFRO COc1ccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1O ZINC000029319743 562012892 /nfs/dbraw/zinc/01/28/92/562012892.db2.gz PTANOMSMMXJIIK-SXOMAYOGSA-N 1 0 559.736 4.900 1 30 KJEFRO COc1cc(O)ccc1C[N@@H+]1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029329861 562013760 /nfs/dbraw/zinc/01/37/60/562013760.db2.gz XRVWCDCCYFTKBD-SXOMAYOGSA-N 1 0 559.736 4.900 1 30 KJEFRO N#Cc1cccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1 ZINC000029336781 562014421 /nfs/dbraw/zinc/01/44/21/562014421.db2.gz KWTQGLVVTZSHPB-WDYNHAJCSA-N 1 0 538.721 4.646 1 30 KJEFRO O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCC[N@H+]1Cc1ccc(O)c(O)c1)Nc1ccccc1 ZINC000029337211 562014557 /nfs/dbraw/zinc/01/45/57/562014557.db2.gz PJPZZKWVPQUGOC-FTJBHMTQSA-N 1 0 545.709 4.597 1 30 KJEFRO COc1cccc(C[N@@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O ZINC000029340198 562015072 /nfs/dbraw/zinc/01/50/72/562015072.db2.gz UZPYPPGLDSPJQD-SXOMAYOGSA-N 1 0 559.736 4.900 1 30 KJEFRO N#Cc1ccc(C[N@H+]2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1 ZINC000029345281 562016081 /nfs/dbraw/zinc/01/60/81/562016081.db2.gz ZQKCONXBXANDCU-WDYNHAJCSA-N 1 0 538.721 4.646 1 30 KJEFRO CC1=C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000029392774 562017774 /nfs/dbraw/zinc/01/77/74/562017774.db2.gz WIVOLWKUZIBRAF-OAQYLSRUSA-N 1 0 542.577 4.526 1 30 KJEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1c2ccccc2nc2ccccc21 ZINC000029411615 562021827 /nfs/dbraw/zinc/02/18/27/562021827.db2.gz XCPYYRGRBRZJBY-UHFFFAOYSA-N 1 0 563.706 4.589 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CCC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1 ZINC000029412945 562022185 /nfs/dbraw/zinc/02/21/85/562022185.db2.gz OACFJGMVFCPRHB-PMERELPUSA-N 1 0 548.736 4.541 1 30 KJEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]CCC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1 ZINC000029412948 562022148 /nfs/dbraw/zinc/02/21/48/562022148.db2.gz OACFJGMVFCPRHB-SSEXGKCCSA-N 1 0 548.736 4.541 1 30 KJEFRO N#CNC(=NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000029416463 562023026 /nfs/dbraw/zinc/02/30/26/562023026.db2.gz SURHBIUPGLXVDN-UHFFFAOYSA-N 1 0 577.690 4.575 1 30 KJEFRO CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)cc3)cc2)cc1 ZINC000034801587 562041194 /nfs/dbraw/zinc/04/11/94/562041194.db2.gz XSMULRGVZCLWOV-NDEPHWFRSA-N 1 0 598.766 4.857 1 30 KJEFRO CCCCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000034801606 562041245 /nfs/dbraw/zinc/04/12/45/562041245.db2.gz NKRNPLWVYLCVJZ-PMERELPUSA-N 1 0 607.777 4.877 1 30 KJEFRO CCCCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000034801611 562041255 /nfs/dbraw/zinc/04/12/55/562041255.db2.gz SJGUISZVACDXEL-PMERELPUSA-N 1 0 607.777 4.877 1 30 KJEFRO CCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000034801631 562041366 /nfs/dbraw/zinc/04/13/66/562041366.db2.gz YYIQYPQLONBNTI-PMERELPUSA-N 1 0 579.767 4.961 1 30 KJEFRO CN1CC[NH+](CCCNC(=[NH2+])c2c(=O)[n-]sc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 ZINC000034802651 562042132 /nfs/dbraw/zinc/04/21/32/562042132.db2.gz DKNBBJIUOACTGI-UHFFFAOYSA-N 1 0 535.501 4.622 1 30 KJEFRO C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)C[C@H](C)[NH2+]1 ZINC000034885078 562043935 /nfs/dbraw/zinc/04/39/35/562043935.db2.gz XXPSEBVBYDPVQD-ZRZAMGCNSA-N 1 0 508.670 4.519 1 30 KJEFRO C=CCC[NH+]1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161638 562048939 /nfs/dbraw/zinc/04/89/39/562048939.db2.gz UXOKQMUPIBMIBQ-UHFFFAOYSA-N 1 0 520.580 4.759 1 30 KJEFRO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000036269694 562053023 /nfs/dbraw/zinc/05/30/23/562053023.db2.gz DVOIJAPNWLCYFS-BMCCQLAQSA-N 1 0 505.614 4.886 1 30 KJEFRO O=C1C(=Cc2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000036269715 562053054 /nfs/dbraw/zinc/05/30/54/562053054.db2.gz DVOIJAPNWLCYFS-UJEGMXNQSA-N 1 0 505.614 4.886 1 30 KJEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1ccsc1CCc1cc(Br)ccc1OC ZINC000036284556 562053149 /nfs/dbraw/zinc/05/31/49/562053149.db2.gz VDBJJOHSJHJQLM-QGZVFWFLSA-N 1 0 523.541 4.859 1 30 KJEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1ccsc1CCc1cc(Br)ccc1OC ZINC000036284562 562053167 /nfs/dbraw/zinc/05/31/67/562053167.db2.gz VDBJJOHSJHJQLM-KRWDZBQOSA-N 1 0 523.541 4.859 1 30 KJEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCC[NH2+]C1CCCCC1 ZINC000036284639 562053394 /nfs/dbraw/zinc/05/33/94/562053394.db2.gz JTYZAUCARLGBAA-UHFFFAOYSA-N 1 0 533.486 4.739 1 30 KJEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284645 562053332 /nfs/dbraw/zinc/05/33/32/562053332.db2.gz BJZBZNFDKNOOIY-GOSISDBHSA-N 1 0 535.502 4.937 1 30 KJEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284650 562053336 /nfs/dbraw/zinc/05/33/36/562053336.db2.gz BJZBZNFDKNOOIY-SFHVURJKSA-N 1 0 535.502 4.937 1 30 KJEFRO COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCCCC[NH+]1CCCCC1 ZINC000036284672 562053393 /nfs/dbraw/zinc/05/33/93/562053393.db2.gz CAHTYNJOIVPXAZ-UHFFFAOYSA-N 1 0 533.486 4.693 1 30 KJEFRO [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F ZINC000036311000 562055064 /nfs/dbraw/zinc/05/50/64/562055064.db2.gz FLWOQXKQFAFQHU-DNVCBOLYSA-N 1 0 565.440 4.819 1 30 KJEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000036311006 562055069 /nfs/dbraw/zinc/05/50/69/562055069.db2.gz AUSOVIWDPGKLCT-AUUYWEPGSA-N 1 0 565.440 4.819 1 30 KJEFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000036311008 562055114 /nfs/dbraw/zinc/05/51/14/562055114.db2.gz AUSOVIWDPGKLCT-KUHUBIRLSA-N 1 0 565.440 4.819 1 30 KJEFRO CN(C(=O)c1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H]([NH2+]CCCc3ccccc3)C2)C1 ZINC000036351602 562058715 /nfs/dbraw/zinc/05/87/15/562058715.db2.gz XMFDSFJROGOWDC-CONSDPRKSA-N 1 0 535.692 4.788 1 30 KJEFRO CO/N=C/c1cccc([C@@]23C[C@@H]2C[C@H](N(CCCN2CC[NH+](C)CC2)c2nc4cc(F)c(F)cc4[nH]2)CC3)c1 ZINC000036351717 562059120 /nfs/dbraw/zinc/05/91/20/562059120.db2.gz DCXKBEUXVLUXJH-IMDNPUKISA-N 1 0 536.671 4.776 1 30 KJEFRO C[NH+]1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1 ZINC000036351763 562059201 /nfs/dbraw/zinc/05/92/01/562059201.db2.gz BMQOCZMMYJBVTJ-RSYZWFLXSA-N 1 0 507.057 4.791 1 30 KJEFRO C[NH+]1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351820 562059321 /nfs/dbraw/zinc/05/93/21/562059321.db2.gz WMQCKWJLBLXVCD-QFWOEDSFSA-N 1 0 504.629 4.667 1 30 KJEFRO C[NH+]1CCN(CCCN(c2nc3cc(F)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1 ZINC000036351864 562059329 /nfs/dbraw/zinc/05/93/29/562059329.db2.gz CPWRJNODDKYTOS-RSYZWFLXSA-N 1 0 507.057 4.791 1 30 KJEFRO Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2n1 ZINC000036351989 562059451 /nfs/dbraw/zinc/05/94/51/562059451.db2.gz MIUWEXKKKWGHOC-UHFFFAOYSA-N 1 0 518.658 4.628 1 30 KJEFRO Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](Cc4ccccc4)CC3)cc2)c2ccccc2n1 ZINC000036351991 562059557 /nfs/dbraw/zinc/05/95/57/562059557.db2.gz PACKAWWLZSBYDP-UHFFFAOYSA-N 1 0 538.648 4.782 1 30 KJEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccc([N+](=O)[O-])cc2)=[NH+][C@H]1c1cccc(F)c1 ZINC000036381717 562059765 /nfs/dbraw/zinc/05/97/65/562059765.db2.gz VUDFHLRSVCSFNV-SANMLTNESA-N 1 0 502.546 4.926 1 30 KJEFRO COc1cc2c(cc1C#Cc1cccc(C[NH+](C)C)n1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000037858232 562061894 /nfs/dbraw/zinc/06/18/94/562061894.db2.gz WTASGERIOJEFKB-UHFFFAOYSA-N 1 0 523.593 4.741 1 30 KJEFRO CC1=C(CCCCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCCCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O ZINC000037858535 562062058 /nfs/dbraw/zinc/06/20/58/562062058.db2.gz UGMIJMMYZNHHSO-UHFFFAOYSA-N 1 0 740.898 4.940 1 30 KJEFRO CC1=C(CCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858537 562062070 /nfs/dbraw/zinc/06/20/70/562062070.db2.gz MZLICONWOADJLO-UHFFFAOYSA-N 1 0 657.764 4.522 1 30 KJEFRO CC1=C(CCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000037858542 562062024 /nfs/dbraw/zinc/06/20/24/562062024.db2.gz PLPYYVZBGMJQIJ-UHFFFAOYSA-N 1 0 671.791 4.912 1 30 KJEFRO CC1=C(CCCC(=O)NCCCN2CC[NH+](CCCNC(=O)CCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O ZINC000037858543 562062004 /nfs/dbraw/zinc/06/20/04/562062004.db2.gz KQXMFIWCVKJVJB-UHFFFAOYSA-N 1 0 680.846 4.749 1 30 KJEFRO C/C(CC[N@@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000038149172 562065880 /nfs/dbraw/zinc/06/58/80/562065880.db2.gz HZZGFQQKJOCBJU-VBIAOCTNSA-N 1 0 552.679 4.841 1 30 KJEFRO CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)COc3ccc(O)c(C)c3)CC2)cc1 ZINC000038152944 562067351 /nfs/dbraw/zinc/06/73/51/562067351.db2.gz YIMXSYRPWFJSFY-MHZLTWQESA-N 1 0 604.814 4.613 1 30 KJEFRO CCCCCCCCN1NCN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000038152950 562067554 /nfs/dbraw/zinc/06/75/54/562067554.db2.gz ZOEHOQJYIFQQCU-PMERELPUSA-N 1 0 594.782 4.813 1 30 KJEFRO CCCCCCCCN1CNN(c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)C1=O ZINC000038152953 562067552 /nfs/dbraw/zinc/06/75/52/562067552.db2.gz ILSGJZDEZKVZFS-PMERELPUSA-N 1 0 594.782 4.813 1 30 KJEFRO CCCCCCCCNC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)cc2)CC1 ZINC000038155200 562067970 /nfs/dbraw/zinc/06/79/70/562067970.db2.gz CWGYJBGNFPFHHN-NDEPHWFRSA-N 1 0 609.812 4.795 1 30 KJEFRO C[NH+]1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC4)CC3)c2C(=O)NCCc2ccccc2)CC1 ZINC000038212212 562070483 /nfs/dbraw/zinc/07/04/83/562070483.db2.gz UODBUBXEJMKFBY-UHFFFAOYSA-N 1 0 530.717 4.814 1 30 KJEFRO 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 ZINC000039930660 562073193 /nfs/dbraw/zinc/07/31/93/562073193.db2.gz HFYONUJFKSFYJJ-FRSFCCSCSA-N 1 0 518.526 4.854 1 30 KJEFRO C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4C#N)CC3)cc2)C[C@H](C)[NH2+]1 ZINC000040394702 562074164 /nfs/dbraw/zinc/07/41/64/562074164.db2.gz WBNXTSDDTBMKTM-ZRZAMGCNSA-N 1 0 508.670 4.519 1 30 KJEFRO Cc1cc2c(cc1OCCCN1C[C@@H](C)[NH2+][C@@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040394821 562074355 /nfs/dbraw/zinc/07/43/55/562074355.db2.gz PCCKFKMSYUVHFC-HDICACEKSA-N 1 0 501.660 4.802 1 30 KJEFRO Cc1cc2c(cc1OCCCN1C[C@@H](C)[NH2+][C@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040394822 562074365 /nfs/dbraw/zinc/07/43/65/562074365.db2.gz PCCKFKMSYUVHFC-QZTJIDSGSA-N 1 0 501.660 4.802 1 30 KJEFRO Cc1cc2c(cc1OCCCN1C[C@H](C)[NH2+][C@@H](C)C1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040394823 562074348 /nfs/dbraw/zinc/07/43/48/562074348.db2.gz PCCKFKMSYUVHFC-ROUUACIJSA-N 1 0 501.660 4.802 1 30 KJEFRO 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 562075198 /nfs/dbraw/zinc/07/51/98/562075198.db2.gz SBWBLJKEYAWNNN-ZRZUWXADSA-N 1 0 505.662 4.789 1 30 KJEFRO CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000040865742 562081328 /nfs/dbraw/zinc/08/13/28/562081328.db2.gz HRLIWICWYOLOKI-KGMUTJDBSA-N 1 0 501.677 4.803 1 30 KJEFRO C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)C[C@H](C)[NH2+]1 ZINC000040892203 562082765 /nfs/dbraw/zinc/08/27/65/562082765.db2.gz QGFMYXAFRGXVCK-ZRZAMGCNSA-N 1 0 508.670 4.519 1 30 KJEFRO C[NH+]1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC4)CC3)c2C(=O)NCc2ccccc2)CC1 ZINC000040973660 562087092 /nfs/dbraw/zinc/08/70/92/562087092.db2.gz UNMHWESVNUCPCW-UHFFFAOYSA-N 1 0 516.690 4.771 1 30 KJEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(-c3cccc[n+]3[O-])cc2)CC1 ZINC000042202433 562087443 /nfs/dbraw/zinc/08/74/43/562087443.db2.gz SDBGVSFHOMJSOL-UHFFFAOYSA-N 1 0 599.761 4.543 1 30 KJEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2ccc(C(F)(F)F)nc2)CC1 ZINC000042202501 562087531 /nfs/dbraw/zinc/08/75/31/562087531.db2.gz ACQZSCVVDGKAGB-UHFFFAOYSA-N 1 0 575.661 4.656 1 30 KJEFRO CS(=O)(=O)O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000042804433 562088732 /nfs/dbraw/zinc/08/87/32/562088732.db2.gz SHMDVAIGKWZURP-UYAOXDASSA-N 1 0 573.071 4.865 1 30 KJEFRO C=CC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(-c2c3ccccc3cc3ccccc32)cc1)NC(C)=O)C(=O)OC ZINC000042806582 562089707 /nfs/dbraw/zinc/08/97/07/562089707.db2.gz YQRLDCLWSUTUCN-ZDCRTTOTSA-N 1 0 622.766 4.555 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cc(F)ccc5F)c4)c3s2)C1)N1CCOCC1 ZINC000042806966 562089955 /nfs/dbraw/zinc/08/99/55/562089955.db2.gz HRADRJGXRLBLGD-ISKFKSNPSA-N 1 0 615.666 4.662 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000042807256 562090097 /nfs/dbraw/zinc/09/00/97/562090097.db2.gz WFTNHECJAZFTJB-DENIHFKCSA-N 1 0 591.093 4.613 1 30 KJEFRO C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1 ZINC000042835616 717127673 /nfs/dbraw/zinc/12/76/73/717127673.db2.gz JFEFOFYHVIMFRD-AIOAALFSSA-O 1 0 615.751 4.877 1 30 KJEFRO C=CC[N@@H+](Cc1ccc(C(=O)Oc2ccc(C(=O)OCCC)cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043059045 562645095 /nfs/dbraw/zinc/64/50/95/562645095.db2.gz KEYITLZAEKTZND-YTTGMZPUSA-N 1 0 590.627 4.918 1 30 KJEFRO CCCC[C@@H]1CN(C2CCOCC2)C(=O)N1C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC2)CC1 ZINC000043202566 562646936 /nfs/dbraw/zinc/64/69/36/562646936.db2.gz QHLYRYUVLUPASE-MUUNZHRXSA-N 1 0 564.775 4.505 1 30 KJEFRO CCCC[C@H]1CN(C2CCOCC2)C(=O)N1C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC2)CC1 ZINC000043202567 562646968 /nfs/dbraw/zinc/64/69/68/562646968.db2.gz QHLYRYUVLUPASE-NDEPHWFRSA-N 1 0 564.775 4.505 1 30 KJEFRO CC1=C(CCCC(=O)NCCC[NH2+]CCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000043411412 562648320 /nfs/dbraw/zinc/64/83/20/562648320.db2.gz VHUNZPKALHFXEX-UHFFFAOYSA-N 1 0 611.739 4.721 1 30 KJEFRO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@H]([NH3+])CS)[C@@H](C)CC ZINC000043427259 562648481 /nfs/dbraw/zinc/64/84/81/562648481.db2.gz KQYCYLPWYKLMEZ-BJNPORTCSA-N 1 0 638.985 4.897 1 30 KJEFRO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@H]([NH3+])CS)[C@H](C)CC ZINC000043427261 562648488 /nfs/dbraw/zinc/64/84/88/562648488.db2.gz KQYCYLPWYKLMEZ-KMMGOQOWSA-N 1 0 638.985 4.897 1 30 KJEFRO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@@H]([NH3+])CS)[C@@H](C)CC ZINC000043427263 562648476 /nfs/dbraw/zinc/64/84/76/562648476.db2.gz KQYCYLPWYKLMEZ-CUDBEOHFSA-N 1 0 638.985 4.897 1 30 KJEFRO CCCCCCCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC[C@@H]([NH3+])CS)[C@H](C)CC ZINC000043427265 562648491 /nfs/dbraw/zinc/64/84/91/562648491.db2.gz KQYCYLPWYKLMEZ-WJBPYKOESA-N 1 0 638.985 4.897 1 30 KJEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000043552593 562649642 /nfs/dbraw/zinc/64/96/42/562649642.db2.gz PXQUMMXGPFUACB-DQEYMECFSA-N 1 0 512.780 4.780 1 30 KJEFRO CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OCCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000044117528 562652381 /nfs/dbraw/zinc/65/23/81/562652381.db2.gz XEMNPJNQMSLRAK-ATVLPVODSA-N 1 0 546.810 4.712 1 30 KJEFRO C[NH+](C)[C@@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1 ZINC000044281526 562653127 /nfs/dbraw/zinc/65/31/27/562653127.db2.gz QOTFFMOJDUMNES-DKNOKOKBSA-N 1 0 564.686 4.698 1 30 KJEFRO CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@@H](O)[C@H](NC(=O)c5ccccc5)C(C)(C)[C@@H]41)O[C@H]3C[C@]1(C)[C@@H]([C@H](C)[NH+](C)C)CC[C@@]21C ZINC000044306109 562653623 /nfs/dbraw/zinc/65/36/23/562653623.db2.gz JMNDJFQMPPGUNI-NSEPDUHCSA-N 1 0 578.794 4.984 1 30 KJEFRO COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000044351051 562654450 /nfs/dbraw/zinc/65/44/50/562654450.db2.gz QLJDASOPJLBJIO-BCMWNYSCSA-N 1 0 549.671 4.698 1 30 KJEFRO O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)NCC1CC[NH2+]CC1 ZINC000044352095 562654988 /nfs/dbraw/zinc/65/49/88/562654988.db2.gz LZHATKQUQHRBAF-SJHOIFEDSA-N 1 0 564.686 4.651 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(NCc4cccc(Oc5ccccc5)c4)c3s2)C1)N1CCOCC1 ZINC000044352517 562655170 /nfs/dbraw/zinc/65/51/70/562655170.db2.gz BGHXZIFCCVTXMJ-RCZVLFRGSA-N 1 0 555.660 4.647 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1 ZINC000044352520 562655157 /nfs/dbraw/zinc/65/51/57/562655157.db2.gz QAOIGWCWWITZTC-JWQCQUIFSA-N 1 0 539.661 4.577 1 30 KJEFRO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3C#N)CC[NH2+]2)c1 ZINC000044352592 562655231 /nfs/dbraw/zinc/65/52/31/562655231.db2.gz POYUANYEOGKNNG-GMTSZFNJSA-N 1 0 631.768 4.583 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(Oc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1 ZINC000044358510 562655310 /nfs/dbraw/zinc/65/53/10/562655310.db2.gz LJKWMYHCZOUEOQ-UYAOXDASSA-N 1 0 577.066 4.826 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(Sc5ccccn5)cc4)c3s2)C1)N1CCOCC1 ZINC000044361144 562655730 /nfs/dbraw/zinc/65/57/30/562655730.db2.gz WCDMWNJUWOHGEY-NHCUHLMSSA-N 1 0 558.689 4.532 1 30 KJEFRO NC(=O)O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000044386500 562655882 /nfs/dbraw/zinc/65/58/82/562655882.db2.gz QAIGLWIBJKERDJ-IEBWSBKVSA-N 1 0 538.004 4.984 1 30 KJEFRO Cc1cc(Oc2ccc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)C[NH2+]5)sc43)cc2Cl)no1 ZINC000044387059 562656025 /nfs/dbraw/zinc/65/60/25/562656025.db2.gz SBYLTLVZZWSDEP-IEBWSBKVSA-N 1 0 581.054 4.728 1 30 KJEFRO 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 562656719 /nfs/dbraw/zinc/65/67/19/562656719.db2.gz OVVBSKHYARCKLZ-QKENHZOPSA-N 1 0 527.713 4.598 1 30 KJEFRO C[NH+](C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1 ZINC000044406258 562656817 /nfs/dbraw/zinc/65/68/17/562656817.db2.gz QOTFFMOJDUMNES-SSADEFIASA-N 1 0 564.686 4.698 1 30 KJEFRO COc1cccc2c1CCN(CC[NH+]1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2 ZINC000045188987 562658308 /nfs/dbraw/zinc/65/83/08/562658308.db2.gz PWLMEUQFGMYAMU-UHFFFAOYSA-N 1 0 508.666 4.734 1 30 KJEFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)c2c1 ZINC000045210644 562659277 /nfs/dbraw/zinc/65/92/77/562659277.db2.gz WPBSPIHANSXDTJ-PMERELPUSA-N 1 0 506.606 4.710 1 30 KJEFRO COc1ccc2c(c1)CCN(CC[NH+]1CCC(CNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC1)C2 ZINC000045210783 562659326 /nfs/dbraw/zinc/65/93/26/562659326.db2.gz VQIDIVYJQGDUFD-UHFFFAOYSA-N 1 0 508.666 4.734 1 30 KJEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CC[NH+](C)CC5)cn4)ccc32)cc(OC)c1OC ZINC000045253281 562659789 /nfs/dbraw/zinc/65/97/89/562659789.db2.gz IPHFIOXLVBFFMD-UHFFFAOYSA-N 1 0 524.625 4.685 1 30 KJEFRO COc1c(C2CC[NH+](CCCCNC(=O)c3noc(-c4ccc(C#N)cc4)n3)CC2)ccc2c1CCCC2 ZINC000045323598 562661144 /nfs/dbraw/zinc/66/11/44/562661144.db2.gz PKTAZTCANUYXQX-UHFFFAOYSA-N 1 0 513.642 4.885 1 30 KJEFRO CC(C)Cc1ccc([C@@H](C)c2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000049036359 562663557 /nfs/dbraw/zinc/66/35/57/562663557.db2.gz GSSKUCRTBRRWGO-YFHGFKKUSA-N 1 0 521.691 4.760 1 30 KJEFRO CC(C)Cc1ccc([C@H](C)c2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000049036361 562663592 /nfs/dbraw/zinc/66/35/92/562663592.db2.gz GSSKUCRTBRRWGO-PWIYWSIBSA-N 1 0 521.691 4.760 1 30 KJEFRO CO/N=C(\C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 ZINC000049614581 562666566 /nfs/dbraw/zinc/66/65/66/562666566.db2.gz QSISXEMQSXRVSL-JXIRYUIFSA-N 1 0 680.774 4.933 1 30 KJEFRO CCOc1cc(C)ccc1N1CCN(CC[NH+]2CCC(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1 ZINC000049627060 562667519 /nfs/dbraw/zinc/66/75/19/562667519.db2.gz RRPRBBAXXUIYHP-UHFFFAOYSA-N 1 0 551.735 4.949 1 30 KJEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 ZINC000049639370 562667715 /nfs/dbraw/zinc/66/77/15/562667715.db2.gz LYVMHNNDJFSBDO-BFBYKYGFSA-N 1 0 694.801 4.802 1 30 KJEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 ZINC000049639672 562667749 /nfs/dbraw/zinc/66/77/49/562667749.db2.gz MFMXHFAVJGPYPW-OYPBZZBFSA-N 1 0 666.747 4.761 1 30 KJEFRO COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1 ZINC000049639928 562667854 /nfs/dbraw/zinc/66/78/54/562667854.db2.gz JCUUWKUBIIMJSF-NLPFSADNSA-N 1 0 686.822 4.792 1 30 KJEFRO CNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C ZINC000049650118 562667974 /nfs/dbraw/zinc/66/79/74/562667974.db2.gz JGIBSTWPCFLJOB-OHWKKVTOSA-N 1 0 643.740 4.925 1 30 KJEFRO CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000049669760 562668143 /nfs/dbraw/zinc/66/81/43/562668143.db2.gz FBEUIWQATNZQON-BJNFDGMPSA-N 1 0 672.795 4.546 1 30 KJEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]CCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695475 562670590 /nfs/dbraw/zinc/67/05/90/562670590.db2.gz HOENRQXILVCXIJ-UHFFFAOYSA-N 1 0 672.295 4.976 1 30 KJEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000049695476 562670600 /nfs/dbraw/zinc/67/06/00/562670600.db2.gz GBKAEAJGSOLAES-UHFFFAOYSA-N 1 0 658.268 4.933 1 30 KJEFRO COc1ccc(C[NH2+]Cc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1 ZINC000049695478 562670608 /nfs/dbraw/zinc/67/06/08/562670608.db2.gz RDBXEODYTOMMBB-UHFFFAOYSA-N 1 0 688.294 4.942 1 30 KJEFRO CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(C[NH2+]C[C@H](O)c3cc4cc[nH]c4c(NS(C)(=O)=O)c3)CC2)cc1 ZINC000049720618 562672115 /nfs/dbraw/zinc/67/21/15/562672115.db2.gz QZDIEECEYDQLGV-PMERELPUSA-N 1 0 676.906 4.745 1 30 KJEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)nc2)cc1 ZINC000049722602 562672275 /nfs/dbraw/zinc/67/22/75/562672275.db2.gz RMEQJXKDTZNJRT-UHFFFAOYSA-N 1 0 565.718 4.753 1 30 KJEFRO CC(=O)N1CCC(C2CC[NH+](C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1 ZINC000049723118 562672945 /nfs/dbraw/zinc/67/29/45/562672945.db2.gz YWTPUEVGTJTTOF-YTTGMZPUSA-N 1 0 712.744 4.906 1 30 KJEFRO C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCC[NH+](C)C)CC2)c1 ZINC000049746772 562674610 /nfs/dbraw/zinc/67/46/10/562674610.db2.gz YDHUDLMYUSWZCX-UHFFFAOYSA-N 1 0 634.825 4.755 1 30 KJEFRO 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 562675404 /nfs/dbraw/zinc/67/54/04/562675404.db2.gz DYVUOEZSLYYKAD-WMPKNSHKSA-N 1 0 575.704 4.570 1 30 KJEFRO 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 562676099 /nfs/dbraw/zinc/67/60/99/562676099.db2.gz QKDGLHPJJDZYII-PLQXJYEYSA-N 1 0 559.730 4.710 1 30 KJEFRO COc1cc2c(cc1OCC[NH+]1CCCC1)ncnc2N1CCN(C(=S)Nc2ccc(Br)cc2)CC1 ZINC000049769953 562677921 /nfs/dbraw/zinc/67/79/21/562677921.db2.gz QGMOCBWMTMWSQZ-UHFFFAOYSA-N 1 0 571.545 4.615 1 30 KJEFRO Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)([NH+]2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1 ZINC000049775644 562679182 /nfs/dbraw/zinc/67/91/82/562679182.db2.gz CAWUSVSAJWVLIE-PMERELPUSA-N 1 0 584.765 4.687 1 30 KJEFRO Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)([NH+]2CCC(N3C(=O)N(C4CCOCC4)C[C@@H]3c3ccccc3)CC2)CC1 ZINC000049775647 562679143 /nfs/dbraw/zinc/67/91/43/562679143.db2.gz CAWUSVSAJWVLIE-SSEXGKCCSA-N 1 0 584.765 4.687 1 30 KJEFRO CO/N=C(\N1CCOCC1)N1CC[NH+](CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1 ZINC000049777297 562679869 /nfs/dbraw/zinc/67/98/69/562679869.db2.gz BCFRMOPBHVUXGY-DCRJOHARSA-N 1 0 674.912 4.627 1 30 KJEFRO CNC(=O)N1CCC(CN2C[C@@H](c3ccccc3)N(C3CC[NH+](C4(C)CCN(C(=O)c5c(C)cc(C#N)nc5C)CC4)CC3)C2=O)CC1 ZINC000049777310 562679913 /nfs/dbraw/zinc/67/99/13/562679913.db2.gz JIJRESHTPMIRAN-YTTGMZPUSA-N 1 0 654.860 4.560 1 30 KJEFRO Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)([NH+]2CCC(N3C(=O)N(CC4CCOCC4)C[C@H]3c3ccccc3)CC2)CC1 ZINC000049777312 562679903 /nfs/dbraw/zinc/67/99/03/562679903.db2.gz VCDAYNSEVSLHGF-HKBQPEDESA-N 1 0 598.792 4.935 1 30 KJEFRO 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 562680835 /nfs/dbraw/zinc/68/08/35/562680835.db2.gz DVGMHJCTTBZAAP-RHNUXINZSA-N 1 0 695.909 4.528 1 30 KJEFRO CN(C)C(=O)C1CCN(c2cc[nH+]c3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1 ZINC000049781137 562682659 /nfs/dbraw/zinc/68/26/59/562682659.db2.gz YJGFZFHIDUDCNH-YSMPRRRNSA-N 1 0 565.634 4.533 1 30 KJEFRO CO[C@H]1CCN(C(=O)C2CCN(c3cc[nH+]c4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1 ZINC000049792439 562684373 /nfs/dbraw/zinc/68/43/73/562684373.db2.gz QEZWCJGAMDEIKI-DHDMPULVSA-N 1 0 621.698 4.692 1 30 KJEFRO CO[C@@H]1CCN(C(=O)C2CCN(c3cc[nH+]c4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1 ZINC000049792440 562684366 /nfs/dbraw/zinc/68/43/66/562684366.db2.gz QEZWCJGAMDEIKI-XMJXUFPISA-N 1 0 621.698 4.692 1 30 KJEFRO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2C[C@H]3CC[C@@H](C2)O3)CC1 ZINC000049793590 562685035 /nfs/dbraw/zinc/68/50/35/562685035.db2.gz RAIUVLIYFAHFOT-HGDMPBTKSA-N 1 0 633.709 4.835 1 30 KJEFRO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049799777 562685409 /nfs/dbraw/zinc/68/54/09/562685409.db2.gz SZUYSSJXWHWXNT-UHFFFAOYSA-N 1 0 691.702 4.706 1 30 KJEFRO CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C2CCOCC2)nc1-c1cccc2ccccc21 ZINC000049802316 562685635 /nfs/dbraw/zinc/68/56/35/562685635.db2.gz WOZSGFALNANZEC-OICBGKIFSA-N 1 0 544.721 4.518 1 30 KJEFRO COc1ccccc1C(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(C(=O)NC(C)(C)C[NH3+])c2)c1C#N ZINC000049802774 562685902 /nfs/dbraw/zinc/68/59/02/562685902.db2.gz BPMGVPIXHROSEM-UHFFFAOYSA-N 1 0 535.604 4.721 1 30 KJEFRO CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 ZINC000049803584 562686163 /nfs/dbraw/zinc/68/61/63/562686163.db2.gz TYNIQBHKVGZKJG-YKILCQELSA-N 1 0 619.803 4.694 1 30 KJEFRO CCC[C@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1 ZINC000049803585 562686171 /nfs/dbraw/zinc/68/61/71/562686171.db2.gz TYNIQBHKVGZKJG-OWHBQTKESA-N 1 0 619.803 4.694 1 30 KJEFRO COc1ccc(C(=O)Nc2nc(-c3ccccc3O)cc(-c3cccc(C(=O)NC(C)(C)C[NH3+])c3)c2C#N)cc1 ZINC000049807667 562686434 /nfs/dbraw/zinc/68/64/34/562686434.db2.gz JRVJIROLAKNYTG-UHFFFAOYSA-N 1 0 535.604 4.721 1 30 KJEFRO COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)CC[NH3+])c3)c(C#N)c(NC(=O)c3cccs3)n2)c1 ZINC000049807871 562686504 /nfs/dbraw/zinc/68/65/04/562686504.db2.gz CGZSJAAFOJXVJP-UHFFFAOYSA-N 1 0 513.579 4.603 1 30 KJEFRO C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCNC(N)=[NH2+])C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc21 ZINC000049823100 562686985 /nfs/dbraw/zinc/68/69/85/562686985.db2.gz LDXDWHVBESSCGZ-LOYHVIPDSA-N 1 0 665.791 4.976 1 30 KJEFRO COc1cc(C=C2SC(=Nc3ccccc3)N([C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)C2=O)cc(OC)c1O ZINC000049850627 562688726 /nfs/dbraw/zinc/68/87/26/562688726.db2.gz JASPPJHXVQHHHP-XJDJVPTNSA-N 1 0 735.867 4.525 1 30 KJEFRO CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[NH+]3CCC(c4ccccc4)CC3)nn2)O1 ZINC000049867353 562689425 /nfs/dbraw/zinc/68/94/25/562689425.db2.gz HHOFZTSOUPBZOC-VZTBDOQQSA-N 1 0 505.707 4.512 1 30 KJEFRO COc1cc(C=C2SC(=Nc3ccccc3)N([C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)C2=O)cc(OC)c1O ZINC000049889136 562691789 /nfs/dbraw/zinc/69/17/89/562691789.db2.gz JASPPJHXVQHHHP-MLPKEHBPSA-N 1 0 735.867 4.525 1 30 KJEFRO CS(=O)(=O)CCNC(=O)O[C@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000049898748 562692803 /nfs/dbraw/zinc/69/28/03/562692803.db2.gz NWDMCJXGXJGDKM-IFMALSPDSA-N 1 0 644.150 4.659 1 30 KJEFRO COc1cc(C=C2SC(=Nc3ccccc3)N([C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O ZINC000049898800 562692896 /nfs/dbraw/zinc/69/28/96/562692896.db2.gz KXBMDOPXUIKKQN-MLPKEHBPSA-N 1 0 735.867 4.525 1 30 KJEFRO CN(C)C(=O)O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3s2)C1 ZINC000049917737 562693823 /nfs/dbraw/zinc/69/38/23/562693823.db2.gz XHIBOOJRRZNBMM-GGAORHGYSA-N 1 0 555.639 4.752 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1 ZINC000053226510 562696519 /nfs/dbraw/zinc/69/65/19/562696519.db2.gz XGDBPKHGUYPWPJ-UHFFFAOYSA-N 1 0 532.570 4.685 1 30 KJEFRO C=CCN(C(=O)NCc1ccc(F)c(F)c1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053230252 562696678 /nfs/dbraw/zinc/69/66/78/562696678.db2.gz TYGOFMUGGFHXDW-CMVGPNDKSA-N 1 0 580.720 4.663 1 30 KJEFRO C[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1 ZINC000053243608 562696820 /nfs/dbraw/zinc/69/68/20/562696820.db2.gz ZNQLSUZFPDXXAK-UHFFFAOYSA-N 1 0 552.988 4.801 1 30 KJEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cncnc4)c3)cc2C(F)(F)F)CC1 ZINC000053244174 562696847 /nfs/dbraw/zinc/69/68/47/562696847.db2.gz KPEPYGZIPSWVFP-UHFFFAOYSA-N 1 0 507.560 4.593 1 30 KJEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnccn4)c3)cc2C(F)(F)F)CC1 ZINC000053293695 562697247 /nfs/dbraw/zinc/69/72/47/562697247.db2.gz NWLMUPYKPZKVCU-UHFFFAOYSA-N 1 0 507.560 4.593 1 30 KJEFRO C=CCN(C(=O)OCc1ccc(F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053293833 562697211 /nfs/dbraw/zinc/69/72/11/562697211.db2.gz ZLICCGHJXNURPA-UVMMSNCQSA-N 1 0 563.714 4.951 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH2+]CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053293906 562697242 /nfs/dbraw/zinc/69/72/42/562697242.db2.gz OMFSRNKSJGOABX-UHFFFAOYSA-N 1 0 517.555 4.719 1 30 KJEFRO C=CCN(C(=O)Cc1ccc(Cl)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053295033 562697297 /nfs/dbraw/zinc/69/72/97/562697297.db2.gz KNRRJCZEGGOTPL-UVMMSNCQSA-N 1 0 564.170 4.898 1 30 KJEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1 ZINC000053296666 562697358 /nfs/dbraw/zinc/69/73/58/562697358.db2.gz CPODEIRRQNWWDX-UHFFFAOYSA-N 1 0 546.597 4.846 1 30 KJEFRO C=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053296912 562697404 /nfs/dbraw/zinc/69/74/04/562697404.db2.gz TYKUXRCFHITKJA-GVYVVWIYSA-N 1 0 589.733 4.541 1 30 KJEFRO C=CCN(C(=O)OCc1ccc(OC)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298855 562697533 /nfs/dbraw/zinc/69/75/33/562697533.db2.gz HSTRPZBEJNYABI-DODOAAEWSA-N 1 0 575.750 4.821 1 30 KJEFRO C=CCN(C(=O)NCc1ccc(F)cc1F)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053298862 562697582 /nfs/dbraw/zinc/69/75/82/562697582.db2.gz NJPKXRZXJBFFPB-CMVGPNDKSA-N 1 0 580.720 4.663 1 30 KJEFRO C=CCN(C(=O)OCc1ccccc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312636 562697550 /nfs/dbraw/zinc/69/75/50/562697550.db2.gz BKDHQICAVDDNCH-ZQAZVOLISA-N 1 0 545.724 4.812 1 30 KJEFRO C=CCN(C(=O)NCc1ccc(F)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312640 562697576 /nfs/dbraw/zinc/69/75/76/562697576.db2.gz IFBNGEQGWKVIJV-UVMMSNCQSA-N 1 0 562.730 4.524 1 30 KJEFRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4ccc(C(=O)NC)nc4)c3)cc2C(F)(F)F)CC1 ZINC000053313023 562697617 /nfs/dbraw/zinc/69/76/17/562697617.db2.gz ZQLNDCMNCAAJCF-UHFFFAOYSA-N 1 0 563.624 4.558 1 30 KJEFRO 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 ZINC000058487841 562698212 /nfs/dbraw/zinc/69/82/12/562698212.db2.gz HFYONUJFKSFYJJ-ZBDMAUNQSA-N 1 0 518.526 4.854 1 30 KJEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1 ZINC000058583529 562700124 /nfs/dbraw/zinc/70/01/24/562700124.db2.gz YHAXTDKIZOEFNO-CMVGPNDKSA-N 1 0 608.711 4.859 1 30 KJEFRO C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1 ZINC000058583976 562700219 /nfs/dbraw/zinc/70/02/19/562700219.db2.gz RGZRUHNOAFJLNC-CMVGPNDKSA-N 1 0 608.711 4.859 1 30 KJEFRO 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 562700521 /nfs/dbraw/zinc/70/05/21/562700521.db2.gz IDIQHUHLWUXDIK-ZKERLCEHSA-N 1 0 502.655 4.592 1 30 KJEFRO 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 562700486 /nfs/dbraw/zinc/70/04/86/562700486.db2.gz KZYWRUBRYYIVAN-ZZLVVCKPSA-N 1 0 536.672 4.645 1 30 KJEFRO 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 562705027 /nfs/dbraw/zinc/70/50/27/562705027.db2.gz WVYKSNNPXHSIPD-SHXYWKPHSA-N 1 0 523.475 4.732 1 30 KJEFRO Cc1ccc(C#Cc2nc3ccc(NC(=O)N4CCN(c5ccccn5)CC4)cc3nc2OCC[NH+]2CCCC2)cc1 ZINC000064514038 562706505 /nfs/dbraw/zinc/70/65/05/562706505.db2.gz UYXFAAKCLVJQPA-UHFFFAOYSA-N 1 0 561.690 4.562 1 30 KJEFRO COc1cccc(C#Cc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2OC2CC[NH+](C)CC2)c1 ZINC000064539239 562707499 /nfs/dbraw/zinc/70/74/99/562707499.db2.gz JNHCNTBUSPSWFS-UHFFFAOYSA-N 1 0 510.569 4.903 1 30 KJEFRO CC(=O)NC1(c2ccccc2)CC[NH+](C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccc(C#N)c2)CC1 ZINC000066078649 562710439 /nfs/dbraw/zinc/71/04/39/562710439.db2.gz UFWKEBZNAVQKSE-RYCFQHDISA-N 1 0 538.667 4.741 1 30 KJEFRO CC(=O)NC1(c2ccccc2)CC[NH+](C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(C#N)cc2)CC1 ZINC000066112640 562712070 /nfs/dbraw/zinc/71/20/70/562712070.db2.gz JFENQLAEOJPVHX-RYCFQHDISA-N 1 0 538.667 4.741 1 30 KJEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccc([N+](=O)[O-])cc2)=[NH+][C@@H]1c1cccc(F)c1 ZINC000066124345 562712687 /nfs/dbraw/zinc/71/26/87/562712687.db2.gz VUDFHLRSVCSFNV-AREMUKBSSA-N 1 0 502.546 4.926 1 30 KJEFRO CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1cc(OC)c(OC)c(OC)c1 ZINC000066138495 562713346 /nfs/dbraw/zinc/71/33/46/562713346.db2.gz KVLSYQSEPXALRO-JOCHJYFZSA-N 1 0 521.536 4.701 1 30 KJEFRO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CC[NH+](C)CC3)nc21 ZINC000068245932 562716159 /nfs/dbraw/zinc/71/61/59/562716159.db2.gz KNMGGEFRNVNIRQ-UHFFFAOYSA-N 1 0 520.641 4.882 1 30 KJEFRO CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000068267545 562716269 /nfs/dbraw/zinc/71/62/69/562716269.db2.gz XUPJXTGHHHIDNH-WVBUVRCRSA-N 1 0 600.597 4.684 1 30 KJEFRO CC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C)s1 ZINC000071281716 562716691 /nfs/dbraw/zinc/71/66/91/562716691.db2.gz GEKPWMXRJXBTKN-UHFFFAOYSA-N 1 0 555.626 4.828 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(NC2CC2)nc1 ZINC000071281779 562716779 /nfs/dbraw/zinc/71/67/79/562716779.db2.gz IZPFISNXGGICOO-UHFFFAOYSA-N 1 0 548.613 4.778 1 30 KJEFRO CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C)cn1 ZINC000071296101 562717477 /nfs/dbraw/zinc/71/74/77/562717477.db2.gz BWDSKXFAOOVNIM-UHFFFAOYSA-N 1 0 549.597 4.767 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@@H](CC)CCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071318586 562718562 /nfs/dbraw/zinc/71/85/62/562718562.db2.gz GYQSGYZTBWRKPK-GTDXVAPHSA-N 1 0 545.522 4.751 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@H](CC)CCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071318587 562718563 /nfs/dbraw/zinc/71/85/63/562718563.db2.gz GYQSGYZTBWRKPK-UUYOJDCZSA-N 1 0 545.522 4.751 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@@H](C)CCN(C)C(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071330819 562719181 /nfs/dbraw/zinc/71/91/81/562719181.db2.gz ZYNKDSXSXQDFRF-IVESXIQUSA-N 1 0 545.522 4.703 1 30 KJEFRO CCO/N=C(/c1ccc(Br)cc1)C1CC[NH+]([C@H](C)CCN(C)C(=O)c2c(C)cc[n+]([O-])c2C)CC1 ZINC000071330821 562719194 /nfs/dbraw/zinc/71/91/94/562719194.db2.gz ZYNKDSXSXQDFRF-FJNYJWCZSA-N 1 0 545.522 4.703 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072104681 562720546 /nfs/dbraw/zinc/72/05/46/562720546.db2.gz IADINMLQCKJBSG-UHFFFAOYSA-N 1 0 603.851 4.918 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000072105314 562720760 /nfs/dbraw/zinc/72/07/60/562720760.db2.gz BGRRTNOFRHIGGK-UHFFFAOYSA-N 1 0 618.822 4.817 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccccc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072105370 562720788 /nfs/dbraw/zinc/72/07/88/562720788.db2.gz GCYSBFSYUWRJBS-UHFFFAOYSA-N 1 0 573.825 4.909 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCC[NH+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000072105505 562720814 /nfs/dbraw/zinc/72/08/14/562720814.db2.gz HCYVOLPLKXQUOW-UHFFFAOYSA-N 1 0 619.850 4.618 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000072114169 562722602 /nfs/dbraw/zinc/72/26/02/562722602.db2.gz XGTSYLGIEKYELH-UHFFFAOYSA-N 1 0 618.822 4.817 1 30 KJEFRO O=C(O[C@@H]1C[NH2+][C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1 ZINC000072142244 562729458 /nfs/dbraw/zinc/72/94/58/562729458.db2.gz QAOIGWCWWITZTC-RPBOFIJWSA-N 1 0 539.661 4.577 1 30 KJEFRO O=C(O[C@@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1 ZINC000072142245 562729461 /nfs/dbraw/zinc/72/94/61/562729461.db2.gz QAOIGWCWWITZTC-DQEYMECFSA-N 1 0 539.661 4.577 1 30 KJEFRO O=C(O[C@H]1C[NH2+][C@@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1 ZINC000072142246 562729481 /nfs/dbraw/zinc/72/94/81/562729481.db2.gz QAOIGWCWWITZTC-LOSJGSFVSA-N 1 0 539.661 4.577 1 30 KJEFRO CC(CO)(CO)C(=O)N1CCC(CC[NH+]2CCC(N(C(=O)NCc3ccc(C#N)cc3)c3cccc(F)c3)CC2)(c2cccc(F)c2)CC1 ZINC000072149375 562730047 /nfs/dbraw/zinc/73/00/47/562730047.db2.gz LSPBPSZPFVVHCR-UHFFFAOYSA-N 1 0 673.805 4.958 1 30 KJEFRO CC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000072317625 562733230 /nfs/dbraw/zinc/73/32/30/562733230.db2.gz GBMMIEHBUHOTLA-QFIPXVFZSA-N 1 0 569.656 4.962 1 30 KJEFRO N#C[C@H](CCCC[NH3+])NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)Cc2cccc3ccccc32)c1 ZINC000073139414 562733460 /nfs/dbraw/zinc/73/34/60/562733460.db2.gz PYQJVQBSQZRXTN-SANMLTNESA-N 1 0 521.621 4.746 1 30 KJEFRO N#C[C@H](CCCC[NH3+])NC(=O)c1ccc(OCc2ccncc2)c(NC(=O)Cc2ccc3ccccc3c2)c1 ZINC000073139893 562733578 /nfs/dbraw/zinc/73/35/78/562733578.db2.gz ANJFEXRYZRQAGL-MHZLTWQESA-N 1 0 521.621 4.746 1 30 KJEFRO COCCCn1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c1c(CCC#N)ccc2F ZINC000073140304 562733592 /nfs/dbraw/zinc/73/35/92/562733592.db2.gz VUCADTGOPRKOHW-XJFCNFDWSA-N 1 0 568.640 4.540 1 30 KJEFRO COCCOc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1 ZINC000073196966 562735221 /nfs/dbraw/zinc/73/52/21/562735221.db2.gz RPCDXSLPDDMLJW-AREMUKBSSA-N 1 0 584.765 4.978 1 30 KJEFRO COc1ccc(N(Cc2cccc(C#N)n2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1 ZINC000073198476 562735799 /nfs/dbraw/zinc/73/57/99/562735799.db2.gz GQCGTFZJPSNMME-JOCHJYFZSA-N 1 0 544.675 4.792 1 30 KJEFRO COc1ccc(N(Cc2cccc(C#N)n2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1 ZINC000073198857 562735891 /nfs/dbraw/zinc/73/58/91/562735891.db2.gz METOGXWLPCJVRQ-HSZRJFAPSA-N 1 0 551.695 4.525 1 30 KJEFRO N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccnc3-c3cncnc3)c3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000073220429 562736270 /nfs/dbraw/zinc/73/62/70/562736270.db2.gz WGYUUPMIUJTERK-UHFFFAOYSA-N 1 0 541.615 4.927 1 30 KJEFRO O=C(NCc1ccnc2ccccc12)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073223205 562736482 /nfs/dbraw/zinc/73/64/82/562736482.db2.gz BLVTYAOGMSRRPZ-YTTGMZPUSA-N 1 0 503.602 4.765 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@@H]4CCC[NH2+]4)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073224107 562736544 /nfs/dbraw/zinc/73/65/44/562736544.db2.gz YDACYXPYADGUIX-TUVBBXOMSA-N 1 0 591.749 4.833 1 30 KJEFRO COc1ccc([C@@H](C)[NH2+][C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)[C@@H](c3ccsc3)C2)cc1 ZINC000073224168 562736609 /nfs/dbraw/zinc/73/66/09/562736609.db2.gz CBIXQSLRCZFAHJ-WPFDQAMCSA-N 1 0 529.710 4.975 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N4CC[NH+](C)CC4)ccc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000073224176 562736604 /nfs/dbraw/zinc/73/66/04/562736604.db2.gz ZSZQXTMOXSRKDV-XKKFJJEYSA-N 1 0 577.766 4.894 1 30 KJEFRO Cc1ccncc1CN(c1ccccc1)C1CC[NH+]([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1 ZINC000082155324 562740518 /nfs/dbraw/zinc/74/05/18/562740518.db2.gz DYJCSLZMCKQHEK-XMMPIXPASA-N 1 0 510.686 4.953 1 30 KJEFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1 ZINC000082156762 562740732 /nfs/dbraw/zinc/74/07/32/562740732.db2.gz UFQLEBFCVYAKJZ-XMMPIXPASA-N 1 0 540.712 4.962 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CCN4CC[NH+](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 562741397 /nfs/dbraw/zinc/74/13/97/562741397.db2.gz YARUSIJVVXLEEC-QOHQEKJRSA-N 1 0 648.845 4.718 1 30 KJEFRO CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)OC ZINC000084654067 562747161 /nfs/dbraw/zinc/74/71/61/562747161.db2.gz PCQNZFBQEIJLCN-ZEQRLZLVSA-N 1 0 532.788 4.502 1 30 KJEFRO COc1ccc2c(c1OCc1cn(Cc3ccc(Cl)cc3Cl)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084687403 562748898 /nfs/dbraw/zinc/74/88/98/562748898.db2.gz DZOXRSJLMMPRIM-XZFDQLJLSA-N 1 0 569.489 4.838 1 30 KJEFRO 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 562748895 /nfs/dbraw/zinc/74/88/95/562748895.db2.gz ZJDONBMPNXZYKL-YPMZNXIVSA-N 1 0 556.707 4.829 1 30 KJEFRO COc1ccc2c(c1OCc1cn(Cc3c(Cl)cccc3Cl)nn1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084688041 562749084 /nfs/dbraw/zinc/74/90/84/562749084.db2.gz VUWVKHNIDDOUQN-YOZPAVSOSA-N 1 0 569.489 4.838 1 30 KJEFRO C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc65)c4)nc3n2)CC1 ZINC000084688292 562749114 /nfs/dbraw/zinc/74/91/14/562749114.db2.gz AZXYPCBAGCXZPP-UHFFFAOYSA-N 1 0 501.594 4.806 1 30 KJEFRO C[NH+]1CCC(Nc2nc(NN=Cc3nccn3Cc3cccc(Cl)c3Cl)nc3ccccc32)CC1 ZINC000084724745 562751208 /nfs/dbraw/zinc/75/12/08/562751208.db2.gz APSLUULAJSZZIB-WKULSOCRSA-N 1 0 509.445 5.134 1 30 KJEFRO COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CC[NH+](Cc2ncccc2C)CC3)ncn1 ZINC000084725502 562751227 /nfs/dbraw/zinc/75/12/27/562751227.db2.gz CMMVRTXWYOGXHR-UHFFFAOYSA-N 1 0 559.630 4.735 1 30 KJEFRO CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@@H](CCC[C@H](CCC(=O)[O-])[NH2+]CC)[NH2+][C@@H]([C@H](C)O)CC#Cc2ccccc2CC1 ZINC000085490628 291862175 /nfs/dbraw/zinc/86/21/75/291862175.db2.gz KYFMLGNJTNCFJP-NYVPIWEBSA-N 1 0 626.879 4.633 1 30 biogenic,in-vitro KJEFRO C=C1[C@H]2C[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000085492263 519080862 /nfs/dbraw/zinc/08/08/62/519080862.db2.gz AUGFKZXAYBYRAD-IEFBTUFJSA-N 1 0 709.833 4.846 1 30 biogenic,in-vitro KJEFRO C=C1[C@H]2C[C@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)[C@H](O)[C@@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000085492290 291856953 /nfs/dbraw/zinc/85/69/53/291856953.db2.gz VSOCOPFNRASHPA-GPSAABAOSA-N 1 0 711.849 4.638 1 30 biogenic,in-vitro KJEFRO C[NH2+][C@@H](CC(=O)O[C@@H]1CC[C@@H]2[C@H]([C@@H](OC(C)=O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H]2OC(=O)c2cccnc2)C3(C)C)[C@]12CO2)c1ccccc1 ZINC000085493074 291866215 /nfs/dbraw/zinc/86/62/15/291866215.db2.gz CVJDUOUEXNSHPT-LIUFWHHMSA-N 1 0 746.854 4.836 1 30 biogenic,in-vitro KJEFRO C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)[NH+](C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085493102 291856959 /nfs/dbraw/zinc/85/69/59/291856959.db2.gz KTNAHGPAIVIQER-DLMBKEQASA-N 1 0 611.776 4.525 1 30 biogenic,in-vitro KJEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](C[C@@H]2[C@@H]3C=C[C@@H](CC[C@H](O)CC[C@H](C=O)CCCO)[C@H]2c2cc4cc(CC=O)ccc4cc2C3)NC2=[NH+]CC=C2)N1 ZINC000085509942 291879740 /nfs/dbraw/zinc/87/97/40/291879740.db2.gz FPXBMNREMOQHDF-YJJHYZQNSA-N 1 0 722.907 4.821 1 30 biogenic,in-vitro KJEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@H](O)CC[C@H](C=O)CCCO)NC2=[NH+]CC=C2)N1 ZINC000085509979 291879758 /nfs/dbraw/zinc/87/97/58/291879758.db2.gz JXWLBSMLNXSKIL-GRPAMCGVSA-N 1 0 698.885 4.799 1 30 biogenic,in-vitro KJEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCC[C@H](O)CC[C@H](C=O)CCCO)c2ccc3ccc(CC=O)cc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510069 565134328 /nfs/dbraw/zinc/13/43/28/565134328.db2.gz GIHZDTFFNRVXGM-RGDACTIPSA-N 1 0 672.847 4.626 1 30 biogenic,in-vitro KJEFRO NC1=[NH+]CC[C@H](C(=CC(=O)[O-])[C@H](CC[C@H](CCC[C@H](O)CC[C@H](C=O)CCCO)c2ccc3ccccc3c2)NC2=[NH+]CC=C2)N1 ZINC000085510136 565134268 /nfs/dbraw/zinc/13/42/68/565134268.db2.gz NOBYEEXUROYUFA-GVPMNCFCSA-N 1 0 630.810 4.885 1 30 biogenic,in-vitro KJEFRO CCCC[C@H](O)CCC[C@H](C=Cc1ccccc1)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510256 291862780 /nfs/dbraw/zinc/86/27/80/291862780.db2.gz ZGFUXSUGJGMSHB-HNWNQXHTSA-N 1 0 508.687 4.697 1 30 biogenic,in-vitro KJEFRO C=C1[C@H](OC(=O)C[C@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C ZINC000085540617 565138626 /nfs/dbraw/zinc/13/86/26/565138626.db2.gz MLDJHRMLCGGPCX-DFDGUITFSA-N 1 0 651.797 4.994 1 30 biogenic,in-vitro KJEFRO C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)[NH+](C)C)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]1CC(OC(C)=O)=C(C)[C@](O)([C@@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C ZINC000085540650 519081917 /nfs/dbraw/zinc/08/19/17/519081917.db2.gz WKBGGGLQBJFAIE-WFSUKZGZSA-N 1 0 769.885 4.528 1 30 biogenic,in-vitro KJEFRO C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]C)c4)c3)([C@]1(C)C1CCCC1)[C@]2(O)OC ZINC000085546292 560070618 /nfs/dbraw/zinc/07/06/18/560070618.db2.gz MCESOJAWCLYRFN-OIFFGNQYSA-N 1 0 533.709 4.996 1 30 biogenic,in-vitro KJEFRO COc1cc2c(c3c1-c1cc(CC(C)C)c(O)cc1CC3)C[C@@H](O)[C@H](c1ccc(O)c(O[C@H]3CCC[C@@H](CO)[C@@H]3CCNC(N)=[NH2+])c1)O2 ZINC000085568565 291872164 /nfs/dbraw/zinc/87/21/64/291872164.db2.gz QZEWBUVFLGUYOI-FFWQGTFXSA-N 1 0 659.824 4.927 1 30 biogenic,in-vitro KJEFRO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2cc[nH+]c(N)c2)C2CCC(CC2)[C@@H]31 ZINC000085594042 560064838 /nfs/dbraw/zinc/06/48/38/560064838.db2.gz XZKKLTRPWRAWCC-NDURXORESA-N 1 0 546.620 4.541 1 30 biogenic,in-vitro KJEFRO Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc[nH+]c(N)c2)C2CCC(CC2)[C@@H]31 ZINC000085594044 560064866 /nfs/dbraw/zinc/06/48/66/560064866.db2.gz XZKKLTRPWRAWCC-WJLIRSKPSA-N 1 0 546.620 4.541 1 30 biogenic,in-vitro KJEFRO CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CC[C@H]1C[C@](C[NH2+]C)(C[C@H]1CCC(=O)[O-])O2 ZINC000085597024 291866070 /nfs/dbraw/zinc/86/60/70/291866070.db2.gz YNYLUZJDKYKMCW-CJDFBRQPSA-N 1 0 632.758 4.629 1 30 biogenic,in-vitro KJEFRO CC[C@@H](CC=O)CC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC)c(O)c(OC)c1 ZINC000085597066 560063195 /nfs/dbraw/zinc/06/31/95/560063195.db2.gz UHSIZQFBKMVWEM-AZHXHMFBSA-N 1 0 539.673 4.993 1 30 biogenic,in-vitro KJEFRO CNC(=[NH2+])N[C@H]1CCC[C@H]2Oc3cc(ccc3O)C[C@H]3[C@@H](C#C[C@@H]21)C=C[C@H]1[C@@H](OC(C)=O)C[C@@H](c2cc(O)c(O)c(OCCc4cccnc4)c2)O[C@H]13 ZINC000085597190 291865130 /nfs/dbraw/zinc/86/51/30/291865130.db2.gz JOVVTJFOJUOBPL-WLOBBLJASA-N 1 0 722.839 4.920 1 30 biogenic,in-vitro KJEFRO CNC(=[NH2+])N[C@H]1CCC[C@@H]2Oc3cc(ccc3O)C[C@H]([C@H]3C[C@@H](OC(C)=O)C[C@@H](c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)CC#C[C@H]12 ZINC000085597201 565156645 /nfs/dbraw/zinc/15/66/45/565156645.db2.gz SHYMLAMHFLACFF-CAIVRTENSA-N 1 0 698.817 4.898 1 30 biogenic,in-vitro KJEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])[C@H]1C=C[C@H](OC)[C@H](C1)[C@@H]2CCC(C)=O)CO ZINC000085624946 565157955 /nfs/dbraw/zinc/15/79/55/565157955.db2.gz BFTNOHBASRYSGX-QFKFYNFFSA-N 1 0 633.830 4.991 1 30 biogenic,in-vitro KJEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])CC[C@@H](COC)[C@H]2CCC(C)=O)CO ZINC000085624961 565158334 /nfs/dbraw/zinc/15/83/34/565158334.db2.gz VFNPDSQPEIKMHC-YCDBPCAGSA-N 1 0 609.808 4.827 1 30 biogenic,in-vitro KJEFRO CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)=O)[C@H](CCCNC(N)=[NH2+])COC)c1)CO ZINC000085625047 560069480 /nfs/dbraw/zinc/06/94/80/560069480.db2.gz LYLSHQCMZJPVOM-KNSMBCQWSA-N 1 0 573.775 4.703 1 30 biogenic,in-vitro KJEFRO CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCC(C)=O)[C@H](CCCNC(N)=[NH2+])COC)c1)CCO ZINC000085625059 560069444 /nfs/dbraw/zinc/06/94/44/560069444.db2.gz WJUUBCUAVLZXBT-LRHRPTQZSA-N 1 0 587.802 4.949 1 30 biogenic,in-vitro KJEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@@H](NC(N)=[NH2+])[C@H]1C=C[C@H](OC)[C@@H](C1)C2 ZINC000085625062 560069452 /nfs/dbraw/zinc/06/94/52/560069452.db2.gz VTBAQDVALUCPQB-RWIRDPRLSA-N 1 0 533.713 4.719 1 30 biogenic,in-vitro KJEFRO CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c2c1C#CC[C@H](NC(N)=[NH2+])CC[C@H](COC)C2 ZINC000085625081 560069488 /nfs/dbraw/zinc/06/94/88/560069488.db2.gz MVNPPOVBQYFQJG-JYZBQOGYSA-N 1 0 509.691 4.554 1 30 biogenic,in-vitro KJEFRO COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@@H](C#C[C@@H]2Cc2ccccc2)C[NH2+][C@H]2CCC[C@@H]4C=Cc5cc(O)c(O)cc5[C@]432)c(CO)cc1O ZINC000085625984 291870570 /nfs/dbraw/zinc/87/05/70/291870570.db2.gz COBBCYVTTYFEAU-BICJNSFYSA-N 1 0 649.784 4.943 1 30 biogenic,in-vitro KJEFRO COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CCC[C@H]4CCc5cc(O)c(O)cc5[C@]342)c(CO)cc1O ZINC000085625987 291870589 /nfs/dbraw/zinc/87/05/89/291870589.db2.gz NCJSENBZCPDVFT-PWFXDNOFSA-N 1 0 651.800 4.863 1 30 biogenic,in-vitro KJEFRO COc1cc([C@@H]2CC(=O)C[C@H](O)[C@@H]3[C@H](C#C[C@H]2Cc2ccccc2)C[NH2+][C@H]2CCCC[C@@]32c2ccc(O)c(O)c2)c(CO)cc1O ZINC000085626041 291870573 /nfs/dbraw/zinc/87/05/73/291870573.db2.gz WXYFQCJLZBNVAB-UYEGLEBJSA-N 1 0 625.762 4.690 1 30 biogenic,in-vitro KJEFRO COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCNC(=[NH2+])NCC(C)C)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626526 565160147 /nfs/dbraw/zinc/16/01/47/565160147.db2.gz QDVJLBQOWUQORK-FRRISVFZSA-N 1 0 617.787 4.667 1 30 biogenic,in-vitro KJEFRO COc1cc2cc(c1OC[NH2+]CCCc1ccccc1)CC#Cc1c(ccc(O)c1OC)CCC(=O)C[C@H](O)CC2 ZINC000085626682 560069148 /nfs/dbraw/zinc/06/91/48/560069148.db2.gz WLTGRMFCYJCAHS-MUUNZHRXSA-N 1 0 557.687 4.761 1 30 biogenic,in-vitro KJEFRO CCCCCC[NH2+]COc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626696 560069113 /nfs/dbraw/zinc/06/91/13/560069113.db2.gz RLYNQNRHQUAAIO-RUZDIDTESA-N 1 0 523.670 4.709 1 30 biogenic,in-vitro KJEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@](CCNC(N)=[NH2+])(Cc3ccnc(N)c3)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627441 565160072 /nfs/dbraw/zinc/16/00/72/565160072.db2.gz SNVQIMOXXWLJIP-ITODGKAWSA-N 1 0 680.891 4.511 1 30 biogenic,in-vitro KJEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C(=O)C[C@@H](CCNC(N)=[NH2+])[C@H]2CCCCC)c(O)c(OC)c1)OC(C)=O ZINC000085627515 560068827 /nfs/dbraw/zinc/06/88/27/560068827.db2.gz KQMSJMNNJXLIHS-KCPYNUOSSA-N 1 0 590.806 4.557 1 30 biogenic,in-vitro KJEFRO COc1cc(CC[C@H](C[C@@H](O)CCCCCCCc2ccccc2)OC(C)=O)cc(CN2C[C@@H](CCNC(N)=[NH2+])CC2=O)c1O ZINC000085627566 565160713 /nfs/dbraw/zinc/16/07/13/565160713.db2.gz SNFDDNDLDZAECE-LHGWWSMPSA-N 1 0 624.823 4.611 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)[C@H](CC[C@H](O)C[C@H](CC=O)c1ccnc(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 ZINC000085631093 565163459 /nfs/dbraw/zinc/16/34/59/565163459.db2.gz PMYQYLQHYZOQMB-LVCSTRPZSA-N 1 0 687.878 4.769 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)CC#C[C@]1(CC[C@@H](CC3([C@@H]4C[NH2+][C@@H]5CC(=O)CC[C@@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2 ZINC000085631192 291872347 /nfs/dbraw/zinc/87/23/47/291872347.db2.gz ILDWFCYIMYGSRE-AKOOSYSZSA-N 1 0 547.736 4.907 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCCC1([C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)CCCC1)C(=O)CC2 ZINC000085631211 291872343 /nfs/dbraw/zinc/87/23/43/291872343.db2.gz VXGIHVAFAGZUHA-FYQQOXBISA-N 1 0 579.778 4.831 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)[C@H]([C@H](CO)Cc1ccccc1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631230 565163542 /nfs/dbraw/zinc/16/35/42/565163542.db2.gz KDZHCEWYYDNQCG-BNKLTFGZSA-N 1 0 601.784 4.739 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3[NH2+]C13CCCCC3)C(=O)CC2 ZINC000085631250 560068068 /nfs/dbraw/zinc/06/80/68/560068068.db2.gz LYNCNRDBVZBAPW-ZUZWGUOMSA-N 1 0 579.778 4.973 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)[C@@H]([C@H](CO)CCC(C)C)C#C[C@H]([C@H](O)CCCC[C@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631261 560068002 /nfs/dbraw/zinc/06/80/02/560068002.db2.gz KOCLLISXYHSKER-XDCJWWDXSA-N 1 0 581.794 4.933 1 30 biogenic,in-vitro KJEFRO COc1cc2c(cc1O)CC#C[C@H]([C@H](O)CCCC1([C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)CCCC1)C(=O)CC2 ZINC000085631264 291872176 /nfs/dbraw/zinc/87/21/76/291872176.db2.gz PMKNJFNUWXQJHZ-ZQLSISGGSA-N 1 0 521.698 4.517 1 30 biogenic,in-vitro KJEFRO CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(OCCCc4cc[nH+]c(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000085632011 560067637 /nfs/dbraw/zinc/06/76/37/560067637.db2.gz SBNJBFKKUQQJML-SDNAEUFQSA-N 1 0 504.671 4.982 1 30 biogenic,in-vitro KJEFRO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3cc[nH+]c(N)c3)c2)[C@@H](OCCO)CCCC1 ZINC000085632057 560067604 /nfs/dbraw/zinc/06/76/04/560067604.db2.gz PMTNZHYCOHAXGI-WXVZLDJUSA-N 1 0 524.702 4.662 1 30 biogenic,in-vitro KJEFRO C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(OC(C)=O)=C(C)[C@](O)([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000085640393 562753322 /nfs/dbraw/zinc/75/33/22/562753322.db2.gz WKBGGGLQBJFAIE-TYSRQZBFSA-N 1 0 769.885 4.528 1 30 KJEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095541709 562756288 /nfs/dbraw/zinc/75/62/88/562756288.db2.gz DRYZXOGFOGCNPT-YAENGKGJSA-N 1 0 763.897 4.796 1 30 KJEFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc32)Cc2cccc3ccccc32)CCO1 ZINC000095541772 562756338 /nfs/dbraw/zinc/75/63/38/562756338.db2.gz YHWBUOKQPGXDCB-SJIBDZMPSA-N 1 0 802.029 4.801 1 30 KJEFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc32)Cc2cccc3ccccc32)CCO1 ZINC000095541773 562756344 /nfs/dbraw/zinc/75/63/44/562756344.db2.gz YHWBUOKQPGXDCB-CAJIIVERSA-N 1 0 802.029 4.801 1 30 KJEFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc32)Cc2cccc3ccccc32)CCO1 ZINC000095541774 562756321 /nfs/dbraw/zinc/75/63/21/562756321.db2.gz YHWBUOKQPGXDCB-PCJBSNJDSA-N 1 0 802.029 4.801 1 30 KJEFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc32)Cc2cccc3ccccc32)CCO1 ZINC000095541775 562756337 /nfs/dbraw/zinc/75/63/37/562756337.db2.gz YHWBUOKQPGXDCB-VNNUDYHMSA-N 1 0 802.029 4.801 1 30 KJEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1)C(=O)[O-] ZINC000095547370 562758727 /nfs/dbraw/zinc/75/87/27/562758727.db2.gz ZKWGNHYUEKNYFE-PMWHKEQESA-N 1 0 741.504 4.692 1 30 KJEFRO NC(=[NH2+])NCCC[C@H](NC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000095547371 562758726 /nfs/dbraw/zinc/75/87/26/562758726.db2.gz BNQKHLJMLJIRBI-PMWHKEQESA-N 1 0 741.504 4.692 1 30 KJEFRO C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(OC(C)=O)=C(C)[C@](O)([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000095548309 562759225 /nfs/dbraw/zinc/75/92/25/562759225.db2.gz WKBGGGLQBJFAIE-RIUMSCHOSA-N 1 0 769.885 4.528 1 30 biogenic,in-vitro KJEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)cc2c1 ZINC000095554042 562761177 /nfs/dbraw/zinc/76/11/77/562761177.db2.gz WMBVFUCBPJIAHS-XMMPIXPASA-N 1 0 671.732 4.559 1 30 KJEFRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(=O)(=O)Cc4ccccc4)c4c3cc([N+](=O)[O-])c3cc(C(N)=O)ccc43)cc2c1 ZINC000095554043 562761152 /nfs/dbraw/zinc/76/11/52/562761152.db2.gz WMBVFUCBPJIAHS-DEOSSOPVSA-N 1 0 671.732 4.559 1 30 KJEFRO Cc1cccc2c1N(C(=O)c1cc(C[NH+]3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c1=O)CCC2 ZINC000095564137 562764190 /nfs/dbraw/zinc/76/41/90/562764190.db2.gz LSGPMLRAXGDHOO-UHFFFAOYSA-N 1 0 517.633 4.653 1 30 KJEFRO CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OCCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095564974 562764544 /nfs/dbraw/zinc/76/45/44/562764544.db2.gz XEMNPJNQMSLRAK-CUDBEOHFSA-N 1 0 546.810 4.712 1 30 KJEFRO Cc1c(Cl)c(C#N)ccc1OC1CC[NH+](CC2CC[NH+]([C@@H](Cc3ccc(F)cc3)C(=O)[O-])CC2)CC1 ZINC000095572654 562769484 /nfs/dbraw/zinc/76/94/84/562769484.db2.gz GEMBQNHUTJFAFL-VWLOTQADSA-N 1 0 514.041 4.910 1 30 KJEFRO Cc1cc(C)c(-c2nc3cc(N4CC[NH+](C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000095581287 562772123 /nfs/dbraw/zinc/77/21/23/562772123.db2.gz ZQALFTKLHBJFCJ-UHFFFAOYSA-N 1 0 533.680 4.885 1 30 KJEFRO Cc1cc(C)c(-c2nc3cc(N4CC[NH2+]CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 ZINC000095583995 562773086 /nfs/dbraw/zinc/77/30/86/562773086.db2.gz XXSXHAXCDDVVBR-UHFFFAOYSA-N 1 0 519.653 4.543 1 30 KJEFRO Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CC[NH+](C)CC3)ncc2[nH]1 ZINC000095585282 562773576 /nfs/dbraw/zinc/77/35/76/562773576.db2.gz FKIWVNDNCVARLD-UHFFFAOYSA-N 1 0 519.653 4.577 1 30 KJEFRO C[NH+]1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1 ZINC000095587515 562774353 /nfs/dbraw/zinc/77/43/53/562774353.db2.gz NYVPWRKNAAFYQA-UHFFFAOYSA-N 1 0 552.988 4.801 1 30 KJEFRO CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+]4CCCCC4)[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095588731 562774742 /nfs/dbraw/zinc/77/47/42/562774742.db2.gz KKWLNGWRTMSKDF-JTFRKZAXSA-N 1 0 531.649 4.873 1 30 KJEFRO CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+]4CCCCC4)[C@@H](C=C4C(=O)c5c(O)c6c(cc5O[C@]431)OC(C)(C)C=C6)C2=O ZINC000095588980 562774796 /nfs/dbraw/zinc/77/47/96/562774796.db2.gz ITWASXDZUNMZOD-JTFRKZAXSA-N 1 0 531.649 4.873 1 30 KJEFRO CC[NH+](CC)CC1C2COC3(CC=C(C)C)C(=O)C1C=C1C(=O)c4c(O)c5c(cc4OC123)OC(C)(C)C=C5 ZINC000095591234 562775541 /nfs/dbraw/zinc/77/55/41/562775541.db2.gz PQOWXLIJPOSJDF-OWLAPSOSSA-N 1 0 519.638 4.729 1 30 KJEFRO CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)c(CC=C(C)C)c(O)cc4O[C@]123 ZINC000095591323 562775555 /nfs/dbraw/zinc/77/55/55/562775555.db2.gz LXFOWODPHKMXKE-VSWIVWKASA-N 1 0 521.654 4.759 1 30 KJEFRO 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 562775760 /nfs/dbraw/zinc/77/57/60/562775760.db2.gz UEPURLTVLUBLNB-CLSSMBRJSA-N 1 0 511.659 4.791 1 30 KJEFRO 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 562775757 /nfs/dbraw/zinc/77/57/57/562775757.db2.gz UEPURLTVLUBLNB-LJRCDXDHSA-N 1 0 511.659 4.791 1 30 KJEFRO CC[NH+](CC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cc5c(c4O[C@]123)C=CC(C)(C)O5 ZINC000095592379 562775895 /nfs/dbraw/zinc/77/58/95/562775895.db2.gz FJRBLUMHCGPICX-OWLAPSOSSA-N 1 0 519.638 4.729 1 30 KJEFRO Cc1[nH]nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CC[NH+](C)CC5)c(C(F)(F)F)c4)ccc3C)cc12 ZINC000095593100 562776155 /nfs/dbraw/zinc/77/61/55/562776155.db2.gz DPKVKUFCPDBWMD-UHFFFAOYSA-N 1 0 546.597 4.993 1 30 KJEFRO NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)NCc5cccnc5)cc4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095593301 562776188 /nfs/dbraw/zinc/77/61/88/562776188.db2.gz IFCUEJZPEUAURM-UHFFFAOYSA-N 1 0 654.240 4.804 1 30 KJEFRO NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1 ZINC000095593960 562776358 /nfs/dbraw/zinc/77/63/58/562776358.db2.gz GEJJNKSHZCULKC-UHFFFAOYSA-N 1 0 685.656 4.639 1 30 KJEFRO CCc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2n[nH]cc2c1 ZINC000095596512 562777004 /nfs/dbraw/zinc/77/70/04/562777004.db2.gz MLJBVAHRZATRDE-UHFFFAOYSA-N 1 0 546.597 4.939 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095599732 562778258 /nfs/dbraw/zinc/77/82/58/562778258.db2.gz NFUVCDACYBTMFH-IDZRBWSNSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1 ZINC000095600020 562778576 /nfs/dbraw/zinc/77/85/76/562778576.db2.gz NFUVCDACYBTMFH-DTXPUJKBSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@@H+]4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1 ZINC000095605436 562781505 /nfs/dbraw/zinc/78/15/05/562781505.db2.gz NLEUEIXLKXXQPH-DTXPUJKBSA-N 1 0 513.613 4.691 1 30 KJEFRO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccs2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606664 562782280 /nfs/dbraw/zinc/78/22/80/562782280.db2.gz OQQFVYBNXYBBJT-FBAQJXCFSA-N 1 0 743.964 4.559 1 30 KJEFRO C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@@]2(C)OC(=O)O[C@@H]2[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccs2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095612990 562785954 /nfs/dbraw/zinc/78/59/54/562785954.db2.gz FKVHSWPOULQERR-IGXVEBERSA-N 1 0 751.936 4.718 1 30 KJEFRO C=CC[N@@H+](Cc1ccc(C(=O)Oc2ccc(C(=O)OCCC)cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000095617453 562788010 /nfs/dbraw/zinc/78/80/10/562788010.db2.gz KEYITLZAEKTZND-JGCGQSQUSA-N 1 0 590.627 4.918 1 30 KJEFRO 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 562789910 /nfs/dbraw/zinc/78/99/10/562789910.db2.gz SKERTIUSAUMDEU-HOPXTYAFSA-N 1 0 628.839 4.577 1 30 KJEFRO 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 562789927 /nfs/dbraw/zinc/78/99/27/562789927.db2.gz SKERTIUSAUMDEU-ACDOFZDVSA-N 1 0 628.839 4.577 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@@H+]4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@H]34)cc2)cc1 ZINC000095873788 562790179 /nfs/dbraw/zinc/79/01/79/562790179.db2.gz NLEUEIXLKXXQPH-IDZRBWSNSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)[N@@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874955 562790148 /nfs/dbraw/zinc/79/01/48/562790148.db2.gz KAEMBLIODMKWKM-IDZRBWSNSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCC[N@H+]4[C@@H]3CO)cc2)cc1 ZINC000095874956 562790151 /nfs/dbraw/zinc/79/01/51/562790151.db2.gz KAEMBLIODMKWKM-FRXPANAUSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)[N@@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@@H]34)cc2)cc1 ZINC000095874958 562790142 /nfs/dbraw/zinc/79/01/42/562790142.db2.gz KAEMBLIODMKWKM-DTXPUJKBSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)[N@@H+]4CCCCN(C(=O)Nc5ccccc5F)C[C@H]34)cc2)cc1 ZINC000095874959 562790156 /nfs/dbraw/zinc/79/01/56/562790156.db2.gz KAEMBLIODMKWKM-OCBJUFRSSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@H]3[C@@H]4CN(C(=O)Nc5ccccc5F)CCCC[N@H+]4[C@@H]3CO)cc2)cc1 ZINC000095874962 562790145 /nfs/dbraw/zinc/79/01/45/562790145.db2.gz KAEMBLIODMKWKM-JBOQNHBVSA-N 1 0 513.613 4.691 1 30 KJEFRO COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)[N@@H+]4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1 ZINC000095875070 562790159 /nfs/dbraw/zinc/79/01/59/562790159.db2.gz NFUVCDACYBTMFH-OCBJUFRSSA-N 1 0 513.613 4.691 1 30 KJEFRO C=C1[C@H]2C[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000095910314 519081462 /nfs/dbraw/zinc/08/14/62/519081462.db2.gz AUGFKZXAYBYRAD-PLOJCQFFSA-N 1 0 709.833 4.846 1 30 biogenic,in-vitro KJEFRO C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)[NH+](C)C)CC[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C ZINC000095918922 565188886 /nfs/dbraw/zinc/18/88/86/565188886.db2.gz MLDJHRMLCGGPCX-QJMHQZJZSA-N 1 0 651.797 4.994 1 30 biogenic,in-vitro KJEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176184 562792174 /nfs/dbraw/zinc/79/21/74/562792174.db2.gz RHAFCGFSTKPORR-QHCPKHFHSA-N 1 0 599.682 4.588 1 30 KJEFRO 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 562792235 /nfs/dbraw/zinc/79/22/35/562792235.db2.gz XMYRGZQMTCJEJK-IFMALSPDSA-N 1 0 574.603 4.535 1 30 KJEFRO 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 562792229 /nfs/dbraw/zinc/79/22/29/562792229.db2.gz XMYRGZQMTCJEJK-IRLDBZIGSA-N 1 0 574.603 4.535 1 30 KJEFRO 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 562792269 /nfs/dbraw/zinc/79/22/69/562792269.db2.gz LZQGPJSRRFECEU-FYYLOGMGSA-N 1 0 588.630 4.925 1 30 KJEFRO 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 562792258 /nfs/dbraw/zinc/79/22/58/562792258.db2.gz KYRKFMANXRJXKR-XTEPFMGCSA-N 1 0 687.763 4.628 1 30 KJEFRO COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CC[N@H+](C)[C@H](C)C1 ZINC000096272923 562794361 /nfs/dbraw/zinc/79/43/61/562794361.db2.gz AHQWIBJDMASYON-QGZVFWFLSA-N 1 0 507.436 4.865 1 30 KJEFRO COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CC[N@H+](C)[C@@H](C)C1 ZINC000096272924 562794378 /nfs/dbraw/zinc/79/43/78/562794378.db2.gz AHQWIBJDMASYON-KRWDZBQOSA-N 1 0 507.436 4.865 1 30 KJEFRO CCN(CC)C(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CC[NH+](C)CC1 ZINC000096272929 562794370 /nfs/dbraw/zinc/79/43/70/562794370.db2.gz MEOWYSKGQKBNMJ-UHFFFAOYSA-N 1 0 518.065 4.840 1 30 KJEFRO Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CC[NH+](C)CC2)o1 ZINC000096272938 562794356 /nfs/dbraw/zinc/79/43/56/562794356.db2.gz LYGWGCZJFVDMES-UHFFFAOYSA-N 1 0 500.994 4.717 1 30 KJEFRO Cc1ncnc(C)c1C(=O)NCC[C@@H](C)[NH+]1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2cccc(C#N)c2)CC1 ZINC000096285462 562795706 /nfs/dbraw/zinc/79/57/06/562795706.db2.gz MBWNJJUXRXDXKX-MNNSJKJDSA-N 1 0 557.743 4.750 1 30 KJEFRO Cc1ncnc(C)c1C(=O)NCC[C@H](C)[NH+]1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2cccc(C#N)c2)CC1 ZINC000096285463 562795686 /nfs/dbraw/zinc/79/56/86/562795686.db2.gz MBWNJJUXRXDXKX-ZTOMLWHTSA-N 1 0 557.743 4.750 1 30 KJEFRO Cc1ncnc(C)c1C(=O)NCC[C@@H](C)[NH+]1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2cccc(C#N)c2)CC1 ZINC000096285464 562795749 /nfs/dbraw/zinc/79/57/49/562795749.db2.gz MBWNJJUXRXDXKX-KPURRNSFSA-N 1 0 557.743 4.750 1 30 KJEFRO Cc1ncnc(C)c1C(=O)NCC[C@H](C)[NH+]1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2cccc(C#N)c2)CC1 ZINC000096285465 562795762 /nfs/dbraw/zinc/79/57/62/562795762.db2.gz MBWNJJUXRXDXKX-PZGXJGMVSA-N 1 0 557.743 4.750 1 30 KJEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000096308786 562796447 /nfs/dbraw/zinc/79/64/47/562796447.db2.gz IZMABJSAEWWVAZ-IWSHAHEXSA-N 1 0 812.053 4.939 1 30 KJEFRO Cc1ccc(/C=C2\CCC[C@]3(C2=O)[C@H](c2ccc(C)o2)C[N@@H+](C)[C@@]32c3ccccc3N(CN3CCOCC3)C2=O)o1 ZINC000096934233 562803792 /nfs/dbraw/zinc/80/37/92/562803792.db2.gz RJNDEDBPOXYZOY-RTZQFMSASA-N 1 0 555.675 4.873 1 30 KJEFRO CN1CCN(CN2c3ccccc3[C@]3(C2=O)[N@H+](C)C[C@@H](c2ccccc2)[C@@]32CCC/C(=C\c3ccccc3)C2=O)CC1 ZINC000096934427 562803883 /nfs/dbraw/zinc/80/38/83/562803883.db2.gz FIPYNUBYUAZTTK-RSMNMKJWSA-N 1 0 560.742 4.986 1 30 KJEFRO COC(=O)C1=C(C)[NH+]=C(C)C(=C([O-])OC)N1c1cccc(NC(=NCCC[NH+]2CCC(C(C)(C)C)CC2)NC#N)c1 ZINC000100040205 562806277 /nfs/dbraw/zinc/80/62/77/562806277.db2.gz WTYWVIVDIVDHPV-IMVLJIQESA-N 1 0 565.719 4.732 1 30 KJEFRO COC(=O)C1=C(C)[NH+]=C(C)C(=C([O-])OC)N1c1cccc(NC(=NCCC[NH+]2CCC(c3ccccc3)CC2)NC#N)c1 ZINC000100040224 562806287 /nfs/dbraw/zinc/80/62/87/562806287.db2.gz LZERAHYBYRQPGL-SJCQXOIGSA-N 1 0 585.709 4.854 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)Nc2ccncc2)CC1 ZINC000100057580 562806483 /nfs/dbraw/zinc/80/64/83/562806483.db2.gz UFHXBIRJFNKOQK-UHFFFAOYSA-N 1 0 545.713 4.504 1 30 KJEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(NC(=N[C@@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OC ZINC000100840594 562808180 /nfs/dbraw/zinc/80/81/80/562808180.db2.gz RKWJKTUYVGDBMX-LWFANWPZSA-N 1 0 533.576 4.982 1 30 KJEFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(NC(=N[C@H](C)C(C)(C)C)NC#N)ccc2OC(F)F)C1C(=O)OC ZINC000100840596 562808193 /nfs/dbraw/zinc/80/81/93/562808193.db2.gz RKWJKTUYVGDBMX-UEMMJEOBSA-N 1 0 533.576 4.982 1 30 KJEFRO COC(=O)C1=C(C)[NH+]=C(C)C(=C([O-])OC)N1c1cccc(NC(=S)NCCCN2CC[NH+](C3CCCCC3)CC2)c1 ZINC000100884368 562808399 /nfs/dbraw/zinc/80/83/99/562808399.db2.gz YWHWSSAOCVODQE-BYCLXTJYSA-N 1 0 584.787 4.784 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2N1CCN(C(=S)Nc2ccc(C#N)cc2)CC1 ZINC000101017730 562808711 /nfs/dbraw/zinc/80/87/11/562808711.db2.gz ZJOHAEZPXFNGLV-UHFFFAOYSA-N 1 0 569.735 4.981 1 30 KJEFRO C#C[C@H](OC1=CC(=O)C(Nc2ncnc3cc(OCCC[NH+]4CCCC4)c(OC)cc32)=CC1=O)c1ccccc1 ZINC000101033778 581094024 /nfs/dbraw/zinc/09/40/24/581094024.db2.gz XXTARCZRJKIHMM-GEOHYBBUSA-N 1 0 538.604 4.875 1 30 KJEFRO C#C[C@@H](OC1=CC(=O)C(Nc2ncnc3cc(OCCC[NH+]4CCCC4)c(OC)cc32)=CC1=O)c1ccccc1 ZINC000101033780 581094034 /nfs/dbraw/zinc/09/40/34/581094034.db2.gz XXTARCZRJKIHMM-VKOCCGSESA-N 1 0 538.604 4.875 1 30 KJEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2NC1=CC(=O)C(OCc2ccccc2)=CC1=O ZINC000101068323 581095713 /nfs/dbraw/zinc/09/57/13/581095713.db2.gz MKSCPNZMAXWAAC-SJIPCVTESA-N 1 0 514.582 4.557 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncnc2NC1=CC(=O)C(OCC#Cc2ccccc2)=CC1=O ZINC000101068435 581095554 /nfs/dbraw/zinc/09/55/54/581095554.db2.gz XNKVIPKZKXPHCO-NQUVTRGKSA-N 1 0 538.604 4.552 1 30 KJEFRO CN=C(NC#N)N1CCC(CC[N@H+]2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 ZINC000101193574 562809877 /nfs/dbraw/zinc/80/98/77/562809877.db2.gz ATINLGULZVKYSO-UQWUFBTJSA-N 1 0 509.702 4.993 1 30 KJEFRO O=c1c(=O)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1NC/C=C\COc1csc(C[NH+]2CCCCC2)c1 ZINC000102198365 562812911 /nfs/dbraw/zinc/81/29/11/562812911.db2.gz JBQBSKQUWKCHBI-DJWKRKHSSA-N 1 0 543.505 4.622 1 30 KJEFRO CC(C)[NH+]1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)CC1 ZINC000103211846 562816738 /nfs/dbraw/zinc/81/67/38/562816738.db2.gz UEGGBRRDUSCJCC-UHFFFAOYSA-N 1 0 535.534 4.772 1 30 KJEFRO CC(=O)Nc1ccc(Oc2c(C)cc(C#N)cc2C)cc1NC1CC[NH+](Cc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000103230436 562818194 /nfs/dbraw/zinc/81/81/94/562818194.db2.gz OHFUJMUWDDZCEU-UHFFFAOYSA-N 1 0 547.681 4.650 1 30 KJEFRO CCN(Cc1ccc(C#N)cc1)C(=O)C1CC[NH+](CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1 ZINC000103234229 562818523 /nfs/dbraw/zinc/81/85/23/562818523.db2.gz KGPSWGYQYVBPIP-UHFFFAOYSA-N 1 0 592.184 4.954 1 30 KJEFRO CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C[NH2+]Cc3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)[C@@H]2CC1 ZINC000103259281 562821114 /nfs/dbraw/zinc/82/11/14/562821114.db2.gz HJWIIMDENOAEFK-ORRPWZRNSA-N 1 0 523.848 4.763 1 30 KJEFRO C[C@H](C(=O)NCCC[NH2+]CCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000103271989 562823035 /nfs/dbraw/zinc/82/30/35/562823035.db2.gz UOQIHLPVNLZAKC-NRFANRHFSA-N 1 0 513.613 4.635 1 30 KJEFRO C[C@@H](C(=O)NCCC[NH2+]CCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)c(F)c1 ZINC000103271990 562823017 /nfs/dbraw/zinc/82/30/17/562823017.db2.gz UOQIHLPVNLZAKC-OAQYLSRUSA-N 1 0 513.613 4.635 1 30 KJEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nn1 ZINC000103276808 562823249 /nfs/dbraw/zinc/82/32/49/562823249.db2.gz CBQOVSFJMFUMOJ-YXAHDSQTSA-O 1 0 519.588 4.813 1 30 KJEFRO CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1ONC(=[NH2+])c1ccncc1 ZINC000113478950 562826520 /nfs/dbraw/zinc/82/65/20/562826520.db2.gz JRZZGBKUBKHNHA-SWKFRHMKSA-N 1 0 520.581 4.896 1 30 KJEFRO C=CC[N@@H+](C)CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349088 562828106 /nfs/dbraw/zinc/82/81/06/562828106.db2.gz NRBGHJOLFXFDFP-AREMUKBSSA-N 1 0 524.625 4.651 1 30 KJEFRO C=CC[N@@H+](C)CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000114349089 562828128 /nfs/dbraw/zinc/82/81/28/562828128.db2.gz NRBGHJOLFXFDFP-SANMLTNESA-N 1 0 524.625 4.651 1 30 KJEFRO N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 ZINC000114979911 562828615 /nfs/dbraw/zinc/82/86/15/562828615.db2.gz MVMMZSMJVBRYGU-HHHXNRCGSA-N 1 0 522.070 4.878 1 30 KJEFRO N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 ZINC000114979913 562828625 /nfs/dbraw/zinc/82/86/25/562828625.db2.gz MVMMZSMJVBRYGU-MHZLTWQESA-N 1 0 522.070 4.878 1 30 KJEFRO N#Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)[NH2+]CC3)cc1 ZINC000114980430 562828632 /nfs/dbraw/zinc/82/86/32/562828632.db2.gz KTZSLGVKRZKGBW-HHHXNRCGSA-N 1 0 522.070 4.878 1 30 KJEFRO N#Cc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)[NH2+]CC3)cc1 ZINC000114980432 562828663 /nfs/dbraw/zinc/82/86/63/562828663.db2.gz KTZSLGVKRZKGBW-MHZLTWQESA-N 1 0 522.070 4.878 1 30 KJEFRO Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O ZINC000116940301 562829609 /nfs/dbraw/zinc/82/96/09/562829609.db2.gz AGMLIXLHTZGRPZ-UHFFFAOYSA-N 1 0 635.744 4.578 1 30 in-vitro KJEFRO Cc1c(C(=O)NCCC[NH+]2CCCC2)sc2ncnc(Nc3ccc(C#N)cc3OC(CF)CF)c12 ZINC000118828005 562830753 /nfs/dbraw/zinc/83/07/53/562830753.db2.gz KOWZCWMACIQPDA-UHFFFAOYSA-N 1 0 514.602 4.517 1 30 KJEFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)ncnc2NC1=CC(=O)C(OCc2c(F)c(F)c(F)c(F)c2F)=CC1=O ZINC000135800816 562831035 /nfs/dbraw/zinc/83/10/35/562831035.db2.gz QAPXBZUQMGEAQQ-UHFFFAOYSA-N 1 0 604.532 4.747 1 30 KJEFRO CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C1=O ZINC000137895374 562831628 /nfs/dbraw/zinc/83/16/28/562831628.db2.gz XHBNFRGDEDTXQL-QLWXXVCSSA-N 1 0 538.648 4.787 1 30 KJEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1 ZINC000138508057 562831960 /nfs/dbraw/zinc/83/19/60/562831960.db2.gz STHUXXRAITVCDA-UHFFFAOYSA-N 1 0 526.519 4.736 1 30 KJEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2C#N)n1 ZINC000138508200 562831958 /nfs/dbraw/zinc/83/19/58/562831958.db2.gz HFEBCIMVOAUORI-UHFFFAOYSA-N 1 0 544.509 4.875 1 30 KJEFRO CCN1c2ccc(OCCC[N@H+](CCc3cccnc3)Cc3cccc(C#N)c3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139557008 562832610 /nfs/dbraw/zinc/83/26/10/562832610.db2.gz OXMXIXOKIIPOHL-UHFFFAOYSA-N 1 0 539.680 4.823 1 30 KJEFRO CCN1c2ccc(OCCC[N@H+](CCn3ccc4ccoc4c3=O)Cc3ccc(C#N)cc3)cc2N(C)C(=O)C(C)(C)C1=O ZINC000139568557 562832618 /nfs/dbraw/zinc/83/26/18/562832618.db2.gz UVMFWOKHXJEFRH-UHFFFAOYSA-N 1 0 595.700 4.793 1 30 KJEFRO Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CCC[N@@H+](C)CC3)nc21 ZINC000140610353 562833230 /nfs/dbraw/zinc/83/32/30/562833230.db2.gz RFZTXBLSVNFPGR-UHFFFAOYSA-N 1 0 535.656 4.667 1 30 KJEFRO COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3[C@@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000142045417 562833949 /nfs/dbraw/zinc/83/39/49/562833949.db2.gz VYMPYDJQKTVXPX-LJAQVGFWSA-N 1 0 591.672 4.837 1 30 KJEFRO COCC[NH+]1CCN(c2ccc3ncnc(Nc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1 ZINC000142554066 562834238 /nfs/dbraw/zinc/83/42/38/562834238.db2.gz ZEEPXZZOCGTRHP-UHFFFAOYSA-N 1 0 564.694 4.899 1 30 KJEFRO C#CC1([NH2+]Cc2cc(-c3ccc4c(n3)nc(N3CCOC[C@@H]3C)nc4N3CCOC[C@@H]3C)ccc2OC)CCCCC1 ZINC000143480665 562835058 /nfs/dbraw/zinc/83/50/58/562835058.db2.gz KKQILZMBUFXGDU-ZEQRLZLVSA-N 1 0 570.738 4.576 1 30 KJEFRO O=C(C#Cc1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1)NCCF ZINC000143836384 562835325 /nfs/dbraw/zinc/83/53/25/562835325.db2.gz DAALSLZRLFDTNU-FLWNBWAVSA-N 1 0 508.597 4.652 1 30 KJEFRO 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 562836754 /nfs/dbraw/zinc/83/67/54/562836754.db2.gz XMYRGZQMTCJEJK-RBBKRZOGSA-N 1 0 574.603 4.535 1 30 KJEFRO 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 562836784 /nfs/dbraw/zinc/83/67/84/562836784.db2.gz XMYRGZQMTCJEJK-UNMCSNQZSA-N 1 0 574.603 4.535 1 30 KJEFRO 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 562836814 /nfs/dbraw/zinc/83/68/14/562836814.db2.gz LZQGPJSRRFECEU-JTHBVZDNSA-N 1 0 588.630 4.925 1 30 KJEFRO COc1cc(C#CC[NH+](C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 ZINC000146090038 562838289 /nfs/dbraw/zinc/83/82/89/562838289.db2.gz XFKPQLKULDIPIJ-UHFFFAOYSA-N 1 0 511.504 4.539 1 30 KJEFRO O=C(C#Cc1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1)NCC(F)F ZINC000147132612 562839156 /nfs/dbraw/zinc/83/91/56/562839156.db2.gz HIHSPODSHWNEQD-FLWNBWAVSA-N 1 0 526.587 4.948 1 30 KJEFRO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)CCC[NH+](C)C)nc21 ZINC000147167278 562839203 /nfs/dbraw/zinc/83/92/03/562839203.db2.gz KCYSSFAZXLOAHD-UHFFFAOYSA-N 1 0 537.672 4.913 1 30 KJEFRO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[NH+](C4CC4)CC3)nc21 ZINC000147167527 562839187 /nfs/dbraw/zinc/83/91/87/562839187.db2.gz XJRFSQRSXRQCMQ-UHFFFAOYSA-N 1 0 547.667 4.810 1 30 KJEFRO CC[NH+]1CCN(c2cc(C(=O)Nc3ccc(C)c(Nc4ncnc5cnc(N6CCOCC6)nc54)c3)cc(C(C)(C)C#N)c2)CC1 ZINC000147167795 562839189 /nfs/dbraw/zinc/83/91/89/562839189.db2.gz XDWWOSLHAAEVEQ-UHFFFAOYSA-N 1 0 620.762 4.504 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCC[N@@H+](C)CC3)nc21 ZINC000148229412 562840588 /nfs/dbraw/zinc/84/05/88/562840588.db2.gz BTVFKWIZKYXOSP-UHFFFAOYSA-N 1 0 561.572 4.757 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)CC[NH+](C)C)nc21 ZINC000148232385 562840632 /nfs/dbraw/zinc/84/06/32/562840632.db2.gz JMZCMSCXNFDZTF-UHFFFAOYSA-N 1 0 549.561 4.612 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CC[NH+](C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148258838 562840775 /nfs/dbraw/zinc/84/07/75/562840775.db2.gz DTQXIDCSUXJTTK-UHFFFAOYSA-N 1 0 543.115 4.930 1 30 KJEFRO COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(F)c2C#N)n1 ZINC000148455042 562841346 /nfs/dbraw/zinc/84/13/46/562841346.db2.gz FYLYHBWFNYFXQV-UHFFFAOYSA-N 1 0 544.509 4.875 1 30 KJEFRO COc1ccc(C#N)c(Oc2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)ncc2C(F)(F)F)c1 ZINC000148455253 562841364 /nfs/dbraw/zinc/84/13/64/562841364.db2.gz AHVUFWOEFZHVFY-UHFFFAOYSA-N 1 0 556.545 4.744 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CC[NH+](C)CC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148584927 562841532 /nfs/dbraw/zinc/84/15/32/562841532.db2.gz GHHYFYAVCPATPG-UHFFFAOYSA-N 1 0 529.088 4.684 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCCCCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148599774 562841533 /nfs/dbraw/zinc/84/15/33/562841533.db2.gz UMYCETFBDADDKA-UHFFFAOYSA-N 1 0 522.697 4.872 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[C@H]([NH+]4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148670474 562841646 /nfs/dbraw/zinc/84/16/46/562841646.db2.gz CEWBWRHLEANWFL-QHCPKHFHSA-N 1 0 529.088 4.683 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H]([NH+]4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148670682 562841606 /nfs/dbraw/zinc/84/16/06/562841606.db2.gz CEWBWRHLEANWFL-HSZRJFAPSA-N 1 0 529.088 4.683 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148693539 562841653 /nfs/dbraw/zinc/84/16/53/562841653.db2.gz WSCZIMXOSDSOBX-UHFFFAOYSA-N 1 0 526.660 4.703 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCCCCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148705482 562841662 /nfs/dbraw/zinc/84/16/62/562841662.db2.gz BYXVGIBYJNYKDI-UHFFFAOYSA-N 1 0 538.696 4.572 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)NC3CC(C)(C)[NH+](C)C(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148814530 562841846 /nfs/dbraw/zinc/84/18/46/562841846.db2.gz IDJOEEXNROJYDN-UHFFFAOYSA-N 1 0 514.649 4.603 1 30 KJEFRO O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@H]([C@H](O)C(F)(F)C(F)(F)C(F)(F)F)CC2)C1 ZINC000149198637 562842431 /nfs/dbraw/zinc/84/24/31/562842431.db2.gz VCUGVUZITXNWHB-HGQUKEQDSA-N 1 0 605.477 4.614 1 30 KJEFRO O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@H]([C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)CC2)C1 ZINC000149198784 562842439 /nfs/dbraw/zinc/84/24/39/562842439.db2.gz VCUGVUZITXNWHB-XFHNUULXSA-N 1 0 605.477 4.614 1 30 KJEFRO Cc1c(C(=O)NCC#Cc2ccc3ncc4ncn(C5CC[NH+](C(C)C)CC5)c4c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C ZINC000149585456 562842757 /nfs/dbraw/zinc/84/27/57/562842757.db2.gz NAHBJRQICPLKBR-UHFFFAOYSA-N 1 0 611.697 4.546 1 30 KJEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cccc(F)c5)c4=O)cc3c2n1[C@H]1CC[C@@H]([NH+](C)C)CC1 ZINC000149586516 562842751 /nfs/dbraw/zinc/84/27/51/562842751.db2.gz WBNQWVSRZDTTCD-DRVYDUGISA-N 1 0 620.729 4.602 1 30 KJEFRO Cc1cc(C)c(-c2nc3c([nH]2)C[N@H+](CCF)CC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 ZINC000150285992 562843057 /nfs/dbraw/zinc/84/30/57/562843057.db2.gz KURJYJJEOWFWKM-UHFFFAOYSA-N 1 0 503.597 4.994 1 30 KJEFRO CC[NH2+]CC/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@@H]32)OC1=O ZINC000150344587 517667528 /nfs/dbraw/zinc/66/75/28/517667528.db2.gz JCQUNRMETBJERU-UTBAQMIMSA-N 1 0 728.883 4.542 1 30 biogenic,in-vitro KJEFRO C/C=C1/C[C@@H](c2cccc([C@@H](O)C[NH2+]C)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CCC[C@H]3CC(=O)CC[C@H]32)OC1=O ZINC000150344628 291854684 /nfs/dbraw/zinc/85/46/84/291854684.db2.gz ZNVBAGQOWQJCKJ-WOOWODSNSA-N 1 0 641.761 4.530 1 30 biogenic,in-vitro KJEFRO C[NH2+][C@@H](CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(=O)c2cccnc2)C3(C)C)[C@]12CO2)c1ccccc1 ZINC000150355914 291866379 /nfs/dbraw/zinc/86/63/79/291866379.db2.gz WBELIWHXAWQQHE-DJDCZGGPSA-N 1 0 716.828 4.864 1 30 biogenic,in-vitro KJEFRO CCC[NH+](CCC)Cc1ccc(C(=O)NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC2=O)C3=O)cc1 ZINC000150542983 562844276 /nfs/dbraw/zinc/84/42/76/562844276.db2.gz USKXMNONYIRXCO-ZDHKGVJKSA-N 1 0 762.945 4.814 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H]([NH2+]C)C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150553312 562844663 /nfs/dbraw/zinc/84/46/63/562844663.db2.gz KQJSFDHNJJFQLT-BPTDYXBESA-N 1 0 750.023 4.645 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H]([NH2+]C)C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150553318 562844662 /nfs/dbraw/zinc/84/46/62/562844662.db2.gz KQJSFDHNJJFQLT-XMSJJMORSA-N 1 0 750.023 4.645 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CCC([NH3+])CC3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150572440 562845148 /nfs/dbraw/zinc/84/51/48/562845148.db2.gz OIUBMHSQGLOIER-JYSLFDEGSA-N 1 0 750.023 4.775 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H](C[NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150576068 562845319 /nfs/dbraw/zinc/84/53/19/562845319.db2.gz CAPRCQDSTLSUNM-XMSJJMORSA-N 1 0 750.023 4.632 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H](C[NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150576072 562845312 /nfs/dbraw/zinc/84/53/12/562845312.db2.gz CAPRCQDSTLSUNM-BPTDYXBESA-N 1 0 750.023 4.632 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CCC[C@H]([NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150592276 562846303 /nfs/dbraw/zinc/84/63/03/562846303.db2.gz FLOOOUXHWBLVDQ-BPTDYXBESA-N 1 0 750.023 4.775 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c3ncnc4N3CCC[C@@H]([NH3+])C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150592278 562846308 /nfs/dbraw/zinc/84/63/08/562846308.db2.gz FLOOOUXHWBLVDQ-XMSJJMORSA-N 1 0 750.023 4.775 1 30 KJEFRO C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)C[N+](C)(C)C)c1ccc(F)cc1F ZINC000150606617 717154259 /nfs/dbraw/zinc/15/42/59/717154259.db2.gz UNGHZMBLFMLOQT-LOFHVVBLSA-N 1 0 642.724 4.845 1 30 KJEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000162722139 562849285 /nfs/dbraw/zinc/84/92/85/562849285.db2.gz IZMABJSAEWWVAZ-UJYRSYRGSA-N 1 0 812.053 4.939 1 30 KJEFRO CC[NH+]1CCN(c2ncc3ncnc(Nc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)ccc4C)c3n2)CC1 ZINC000166159855 562850362 /nfs/dbraw/zinc/85/03/62/562850362.db2.gz MRXJYVFMJBNCAF-UHFFFAOYSA-N 1 0 535.656 4.667 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167388221 562850784 /nfs/dbraw/zinc/85/07/84/562850784.db2.gz HPPPNFHAYDYKOO-UHFFFAOYSA-N 1 0 529.088 4.827 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CC4CCCCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167397481 562850764 /nfs/dbraw/zinc/85/07/64/562850764.db2.gz OKGVTZIBZSTGQP-UHFFFAOYSA-N 1 0 522.697 4.730 1 30 KJEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CC[NH+](C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167400714 562850769 /nfs/dbraw/zinc/85/07/69/562850769.db2.gz MBCHVWKSUSNICJ-UHFFFAOYSA-N 1 0 522.697 4.585 1 30 KJEFRO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCC4(C[NH+](C)C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167478929 562850897 /nfs/dbraw/zinc/85/08/97/562850897.db2.gz SBXOIJSXOMPXNF-UHFFFAOYSA-N 1 0 535.479 4.558 1 30 KJEFRO O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)CN1CC[NH+](C2CCCCC2)CC1 ZINC000169307380 562853796 /nfs/dbraw/zinc/85/37/96/562853796.db2.gz SANBTOOACCJQFQ-ZSYMOUCSSA-N 1 0 504.700 4.602 1 30 KJEFRO O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CC[NH+](C2CCCCC2)CC1 ZINC000169307381 562853823 /nfs/dbraw/zinc/85/38/23/562853823.db2.gz SANBTOOACCJQFQ-IRZACDTJSA-N 1 0 504.700 4.602 1 30 KJEFRO CSCC[C@@H]1C(=O)C(=C(CC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)NCC(C)(C)C[NH+](C)C)C(=O)N1C(C)=O ZINC000169309195 562854271 /nfs/dbraw/zinc/85/42/71/562854271.db2.gz UYEWYGHIUBXSEC-KRMUPGQESA-N 1 0 531.807 4.884 1 30 KJEFRO CSCC[C@H]1C(=O)C(=C(CC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)NCC(C)(C)C[NH+](C)C)C(=O)N1C(C)=O ZINC000169309197 562854253 /nfs/dbraw/zinc/85/42/53/562854253.db2.gz UYEWYGHIUBXSEC-AEYKTDOOSA-N 1 0 531.807 4.884 1 30 KJEFRO CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]([NH+](C)C)[C@H]1O ZINC000169309201 562854261 /nfs/dbraw/zinc/85/42/61/562854261.db2.gz XPZHGEWWRCQUBP-NWJZXMAVSA-N 1 0 828.875 4.991 1 30 KJEFRO CO[C@H]1/C=C\C(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]([NH+](C)C)[C@H]1O ZINC000169309220 562854268 /nfs/dbraw/zinc/85/42/68/562854268.db2.gz DVNIKSWAXGNZBL-SMDWUILDSA-N 1 0 726.786 4.655 1 30 KJEFRO CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccnc3ccccc23)[C@H]([NH+](C)C)[C@H]1O ZINC000169309253 562854317 /nfs/dbraw/zinc/85/43/17/562854317.db2.gz JMQYGWVCIGVNGK-TZXRDXCQSA-N 1 0 822.949 4.529 1 30 KJEFRO 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 562854990 /nfs/dbraw/zinc/85/49/90/562854990.db2.gz ODNNCDYBHLSCDZ-XPPNRRPBSA-N 1 0 509.735 4.972 1 30 KJEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1 ZINC000169320482 562856408 /nfs/dbraw/zinc/85/64/08/562856408.db2.gz DKHUHZQCFWYEJO-YKXUKSTASA-N 1 0 798.026 4.812 1 30 KJEFRO C[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@@H]2C[N@H+](C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)C=C[C@@H]12 ZINC000169322676 562856828 /nfs/dbraw/zinc/85/68/28/562856828.db2.gz OYKJXIPWLDGVHR-RXMRMEAXSA-N 1 0 610.751 4.674 1 30 KJEFRO C[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]2C[N@H+](C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(=O)C=C[C@@H]12 ZINC000169322679 562856822 /nfs/dbraw/zinc/85/68/22/562856822.db2.gz OYKJXIPWLDGVHR-YBQDJSNNSA-N 1 0 610.751 4.674 1 30 KJEFRO CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(OCc4ccccc4)nc4ccccc34)cc2)C1=O ZINC000169329925 562858584 /nfs/dbraw/zinc/85/85/84/562858584.db2.gz BXVOGYDQCKBLIL-CYTLCNBWSA-N 1 0 568.674 4.699 1 30 KJEFRO COc1ccccc1N=C1C=C(NN=C(N)SCc2ccccc2)C(=O)N=C1Nc1ccccc1OC ZINC000169341110 562860730 /nfs/dbraw/zinc/86/07/30/562860730.db2.gz CXXAKGCATRGNHJ-JDCMOKTRSA-N 1 0 514.611 4.655 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN(CC)CC)s2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169348632 562862347 /nfs/dbraw/zinc/86/23/47/562862347.db2.gz PDRLDORGLASJTK-CUHJCYNASA-N 1 0 606.855 4.817 1 30 KJEFRO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H]3CCC[NH2+]3)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353258 562863411 /nfs/dbraw/zinc/86/34/11/562863411.db2.gz PGBSMWWGGGDOEG-WKYMAKHJSA-N 1 0 583.795 4.771 1 30 KJEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccc(CN2CC[NH+](C)CC2)c1 ZINC000169704812 562869127 /nfs/dbraw/zinc/86/91/27/562869127.db2.gz FNAJGENKIBFEOE-UHFFFAOYSA-N 1 0 532.648 4.995 1 30 KJEFRO CC[NH+]1CCN(CCNC(=O)[C@@H](Oc2cc3c4c(cnc3cc2OC)n(C)nc4-c2ccc(C#N)cc2)c2ccc(F)cc2)CC1 ZINC000169704816 562869115 /nfs/dbraw/zinc/86/91/15/562869115.db2.gz ZHJLPRDMDVRPOU-UMSFTDKQSA-N 1 0 621.717 4.682 1 30 KJEFRO CC[NH+]1CCN(CCNC(=O)[C@H](Oc2cc3c4c(cnc3cc2OC)n(C)nc4-c2ccc(C#N)cc2)c2ccc(F)cc2)CC1 ZINC000169704817 562869156 /nfs/dbraw/zinc/86/91/56/562869156.db2.gz ZHJLPRDMDVRPOU-UUWRZZSWSA-N 1 0 621.717 4.682 1 30 KJEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NCC[NH+](C)C)c1ccc(F)cc1 ZINC000169704818 562869121 /nfs/dbraw/zinc/86/91/21/562869121.db2.gz RRUMHRGSUHJEPD-SSEXGKCCSA-N 1 0 552.610 4.606 1 30 KJEFRO COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCC[NH+](C)C)c1ccc(F)cc1 ZINC000169704819 562869135 /nfs/dbraw/zinc/86/91/35/562869135.db2.gz RRUMHRGSUHJEPD-PMERELPUSA-N 1 0 552.610 4.606 1 30 KJEFRO CC[NH+]1CCC(n2c(C)nc3cnc4ccc(C#CCNC(=O)c5cc(C)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710247 562870562 /nfs/dbraw/zinc/87/05/62/562870562.db2.gz DSMIVWJRFZACEO-UHFFFAOYSA-N 1 0 609.681 4.523 1 30 KJEFRO CC(C)[NH+]1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1 ZINC000169710249 562870549 /nfs/dbraw/zinc/87/05/49/562870549.db2.gz QKYAPLYPMNRRSN-UHFFFAOYSA-N 1 0 594.666 4.900 1 30 KJEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4ccnn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CC[NH+](C(C)C)CC1 ZINC000169710253 562870550 /nfs/dbraw/zinc/87/05/50/562870550.db2.gz FVPDPNYHOQEPSB-UHFFFAOYSA-N 1 0 609.681 4.603 1 30 KJEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](C)c5ccc(F)c(F)c5)c4=O)cc3c2n1C1CC[NH+](C)CC1 ZINC000169710254 562870553 /nfs/dbraw/zinc/87/05/53/562870553.db2.gz AKCPKCNPZBLQFB-NRFANRHFSA-N 1 0 594.666 4.990 1 30 KJEFRO Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5cccc(F)c5)c4=O)cc3c2n1[C@H]1CC[C@H]([NH+](C)C)CC1 ZINC000169710268 562870565 /nfs/dbraw/zinc/87/05/65/562870565.db2.gz WBNQWVSRZDTTCD-DWZXRANWSA-N 1 0 620.729 4.602 1 30 KJEFRO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC([NH+](CC5CC5)CC5CC5)CC4)c3Cl)nn12 ZINC000169711909 562871182 /nfs/dbraw/zinc/87/11/82/562871182.db2.gz RVRCYHQHEKRYOF-UHFFFAOYSA-N 1 0 557.106 4.930 1 30 KJEFRO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CC[NH+](CCC(F)(F)F)CC4)c3Cl)nn12 ZINC000169711927 562871192 /nfs/dbraw/zinc/87/11/92/562871192.db2.gz ZSCJKFXKXARRHN-UHFFFAOYSA-N 1 0 529.958 4.971 1 30 KJEFRO C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000197909774 562872601 /nfs/dbraw/zinc/87/26/01/562872601.db2.gz HOUNMJYTCWEHQD-WGQHWTFVSA-N 1 0 652.880 4.730 1 30 KJEFRO CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@H]1CCO ZINC000198685043 562872826 /nfs/dbraw/zinc/87/28/26/562872826.db2.gz KRBOYVJOHNAAFC-LIIBOVGXSA-N 1 0 585.774 4.814 1 30 KJEFRO CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCC[NH+]3CCCC3)nc(-c3cccc(-c4ccc(C#N)cc4)c3)c2[C@@H]1CCO ZINC000198685076 562872850 /nfs/dbraw/zinc/87/28/50/562872850.db2.gz KRBOYVJOHNAAFC-WHAQVLKXSA-N 1 0 585.774 4.814 1 30 KJEFRO Cc1nccc(-c2ccc(C(=O)N3CC[NH+](C4CCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000202387763 562873776 /nfs/dbraw/zinc/87/37/76/562873776.db2.gz ZUAXILWGCPMODF-UHFFFAOYSA-N 1 0 500.046 4.788 1 30 KJEFRO NC(=[NH2+])NCCC[C@@H](C(N)=O)n1c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2nc1-c1cccc(Oc2ccccc2)c1 ZINC000202670511 562873785 /nfs/dbraw/zinc/87/37/85/562873785.db2.gz DYFZGWGXKHXHBT-YTTGMZPUSA-N 1 0 648.743 4.677 1 30 KJEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)c1ccnc2ccc(OC)cc21 ZINC000205687766 562875651 /nfs/dbraw/zinc/87/56/51/562875651.db2.gz WTONVWGKOKQSRH-PBQPHSNISA-N 1 0 638.721 4.606 1 30 KJEFRO C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]([NH3+])[C@@H]1OCCC#N ZINC000207182221 562876651 /nfs/dbraw/zinc/87/66/51/562876651.db2.gz CHPLSEJPLSDICK-IFRAOVOBSA-N 1 0 509.532 4.953 1 30 KJEFRO C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@H]1OCCC#N ZINC000207182268 562876632 /nfs/dbraw/zinc/87/66/32/562876632.db2.gz CHPLSEJPLSDICK-PSTLZIQHSA-N 1 0 509.532 4.953 1 30 KJEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@@H](C)NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)c1ccnc2ccc(OC)cc21 ZINC000217635884 562877647 /nfs/dbraw/zinc/87/76/47/562877647.db2.gz WTONVWGKOKQSRH-YPNCWJCVSA-N 1 0 638.721 4.606 1 30 KJEFRO NC(=[NH2+])NCCC[C@H](C(N)=O)n1c2ccc(C(=O)Nc3ccc4c[nH]nc4c3)cc2nc1-c1cccc(Oc2ccccc2)c1 ZINC000218425688 562877914 /nfs/dbraw/zinc/87/79/14/562877914.db2.gz IHCGUCMLVARRJW-GDLZYMKVSA-N 1 0 601.671 4.704 1 30 KJEFRO CO[C@H](CO)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221785516 562879289 /nfs/dbraw/zinc/87/92/89/562879289.db2.gz QXVQPHOTRMOPJS-NRFANRHFSA-N 1 0 558.630 4.706 1 30 KJEFRO N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc2n1Cc1cn[nH]n1 ZINC000221785732 562879291 /nfs/dbraw/zinc/87/92/91/562879291.db2.gz QFXSVAILBORUFA-UHFFFAOYSA-N 1 0 551.602 4.865 1 30 KJEFRO COC[C@H](O)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221789754 562879280 /nfs/dbraw/zinc/87/92/80/562879280.db2.gz XIJLQIRAWOEATH-OAQYLSRUSA-N 1 0 558.630 4.706 1 30 KJEFRO COC[C@@H](O)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221789818 562879295 /nfs/dbraw/zinc/87/92/95/562879295.db2.gz XIJLQIRAWOEATH-NRFANRHFSA-N 1 0 558.630 4.706 1 30 KJEFRO CO[C@@H](CO)Cn1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791366 562879305 /nfs/dbraw/zinc/87/93/05/562879305.db2.gz QXVQPHOTRMOPJS-OAQYLSRUSA-N 1 0 558.630 4.706 1 30 KJEFRO C[C@@H](C(N)=O)n1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791890 562879265 /nfs/dbraw/zinc/87/92/65/562879265.db2.gz DFMXVFSCNICRHG-HNNXBMFYSA-N 1 0 541.603 4.745 1 30 KJEFRO C[C@H](C(N)=O)n1c(C#N)cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)ccc21 ZINC000221791955 562879303 /nfs/dbraw/zinc/87/93/03/562879303.db2.gz DFMXVFSCNICRHG-OAHLLOKOSA-N 1 0 541.603 4.745 1 30 KJEFRO [NH3+][C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1C[NH2+][C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1 ZINC000222606693 562879879 /nfs/dbraw/zinc/87/98/79/562879879.db2.gz CEQDBIUAQKDHKK-NPLHHVMXSA-N 1 0 656.599 4.919 1 30 KJEFRO C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)C[N+](C)(C)C)c1ccc(F)cc1F ZINC000253669699 562882709 /nfs/dbraw/zinc/88/27/09/562882709.db2.gz UNGHZMBLFMLOQT-GQAGMTOMSA-N 1 0 642.724 4.845 1 30 KJEFRO CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC[NH+]3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000253676072 562882747 /nfs/dbraw/zinc/88/27/47/562882747.db2.gz LXMMBRNGXUZPDD-OKDASEJXSA-N 1 0 577.673 4.585 1 30 KJEFRO C=CC[N@+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1 ZINC000261118974 717179021 /nfs/dbraw/zinc/17/90/21/717179021.db2.gz JFEFOFYHVIMFRD-AJLIKVJKSA-O 1 0 615.751 4.877 1 30 KJEFRO C=CC[N@@+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1 ZINC000261118977 717178967 /nfs/dbraw/zinc/17/89/67/717178967.db2.gz JFEFOFYHVIMFRD-KMWXXZPQSA-O 1 0 615.751 4.877 1 30 KJEFRO C[NH+](C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1 ZINC000299829031 562884696 /nfs/dbraw/zinc/88/46/96/562884696.db2.gz HNFUPLJEUVTDOT-UHFFFAOYSA-N 1 0 540.451 4.686 1 30 KJEFRO COc1cc(C#CC(=O)OCCCCC[N@H+](C)CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000299830501 562885314 /nfs/dbraw/zinc/88/53/14/562885314.db2.gz XABLGHFGUISMKR-UHFFFAOYSA-N 1 0 615.720 4.762 1 30 KJEFRO C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O ZINC000299844604 562889384 /nfs/dbraw/zinc/88/93/84/562889384.db2.gz JXPUEUYPFRJGBO-UHFFFAOYSA-O 1 0 596.123 4.963 1 30 KJEFRO C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O ZINC000299844765 562889376 /nfs/dbraw/zinc/88/93/76/562889376.db2.gz YZTQBESUWUDOIZ-UHFFFAOYSA-O 1 0 622.584 4.933 1 30 KJEFRO C[C@@H]1CCCC[N@@H+]1CCCNC(CC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2)=C1C(=O)[C@@H]2CCCC(=O)N2C1=O ZINC000299846744 562889733 /nfs/dbraw/zinc/88/97/33/562889733.db2.gz ODNNCDYBHLSCDZ-HKSHANQKSA-N 1 0 509.735 4.972 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCC2)c2ncnc(N)c12 ZINC000299850916 562890685 /nfs/dbraw/zinc/89/06/85/562890685.db2.gz CWEOEBZJBKISJK-UHFFFAOYSA-N 1 0 602.665 4.860 1 30 KJEFRO O=C(/C=C/c1ccc(F)cc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299850932 562890672 /nfs/dbraw/zinc/89/06/72/562890672.db2.gz DEMGBTHJBRVDHC-GKIFETFRSA-N 1 0 569.681 4.929 1 30 KJEFRO O=C(/C=C/c1ccccc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299851644 562890779 /nfs/dbraw/zinc/89/07/79/562890779.db2.gz HRRRPPQYDCICEE-AENKXPMBSA-N 1 0 551.691 4.790 1 30 KJEFRO COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2)cc1OC ZINC000299851685 562890760 /nfs/dbraw/zinc/89/07/60/562890760.db2.gz IHPONHZBTGFAKA-XHXDQOITSA-N 1 0 611.743 4.807 1 30 KJEFRO CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C(C)C)c2c1ncnc2N ZINC000299851842 562890800 /nfs/dbraw/zinc/89/08/00/562890800.db2.gz KPDOOLFTFMRRNJ-UHFFFAOYSA-N 1 0 604.681 4.970 1 30 KJEFRO COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2)cc1 ZINC000299851862 562890811 /nfs/dbraw/zinc/89/08/11/562890811.db2.gz KWTXIZMBTPFLAN-FRTQDKENSA-N 1 0 581.717 4.798 1 30 KJEFRO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1 ZINC000299852133 562890868 /nfs/dbraw/zinc/89/08/68/562890868.db2.gz NWXVRIUMISLNOW-GKIFETFRSA-N 1 0 596.688 4.698 1 30 KJEFRO CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2Cl)c2c1ncnc2N ZINC000299852613 562890941 /nfs/dbraw/zinc/89/09/41/562890941.db2.gz VIFSTQNHUCLOTF-UHFFFAOYSA-N 1 0 597.045 4.500 1 30 KJEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12 ZINC000299852946 562891006 /nfs/dbraw/zinc/89/10/06/562891006.db2.gz ZUHZYTLWIPYSSW-UHFFFAOYSA-N 1 0 590.654 4.716 1 30 KJEFRO CC(=O)N1CCC(C(=O)N(CCC[N@H+]2CCN(c3ccc(C#N)cc3)C[C@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299855130 562891593 /nfs/dbraw/zinc/89/15/93/562891593.db2.gz DIMUQDYNQQZMJO-HSZRJFAPSA-N 1 0 536.120 4.712 1 30 KJEFRO CC(=O)N1CCC(C(=O)N(CCC[N@H+]2CCN(c3ccc(C#N)cc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299855131 562891608 /nfs/dbraw/zinc/89/16/08/562891608.db2.gz DIMUQDYNQQZMJO-QHCPKHFHSA-N 1 0 536.120 4.712 1 30 KJEFRO CC(=O)N1CCC(C(=O)N(CCC[N@H+]2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299856053 562891850 /nfs/dbraw/zinc/89/18/50/562891850.db2.gz HDEUIXPAGMWAJN-DEOSSOPVSA-N 1 0 550.147 4.708 1 30 KJEFRO CC(=O)N1CCC(C(=O)N(CCC[N@H+]2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)c2ccc(C)c(Cl)c2)CC1 ZINC000299856054 562891859 /nfs/dbraw/zinc/89/18/59/562891859.db2.gz HDEUIXPAGMWAJN-XMMPIXPASA-N 1 0 550.147 4.708 1 30 KJEFRO COc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2[O-])cc1 ZINC000299861991 562893481 /nfs/dbraw/zinc/89/34/81/562893481.db2.gz IYONBFCIICWIRI-NXZHARKHSA-N 1 0 597.716 4.504 1 30 KJEFRO O=C(NO)[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(C1)CC[NH2+]CC2 ZINC000299862012 562893478 /nfs/dbraw/zinc/89/34/78/562893478.db2.gz MKCKIGOKGYMJOH-JOCHJYFZSA-N 1 0 548.967 4.603 1 30 KJEFRO O=C(NO)[C@]1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(C1)CC[NH2+]CC2 ZINC000299862014 562893499 /nfs/dbraw/zinc/89/34/99/562893499.db2.gz MKCKIGOKGYMJOH-QFIPXVFZSA-N 1 0 548.967 4.603 1 30 KJEFRO Cc1ccc(/C=C/C(=O)c2ccc(OCc3cn([C@H]4CC(=O)N5C[C@@H]6CCC[N@H+]7CCC[C@H]([C@H]5C4)[C@H]67)nn3)cc2[O-])cc1 ZINC000299868592 562895139 /nfs/dbraw/zinc/89/51/39/562895139.db2.gz RWOIRNBECJKAQF-XEBJAFIOSA-N 1 0 581.717 4.804 1 30 KJEFRO Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000377810351 562896000 /nfs/dbraw/zinc/89/60/00/562896000.db2.gz OAELXKZHBWDJSU-UHFFFAOYSA-O 1 0 551.670 4.576 1 30 KJEFRO CCCCCCCCCCC[C@H](OC(=O)CCC(=O)N1CCN([N+](O)=NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848786 562896358 /nfs/dbraw/zinc/89/63/58/562896358.db2.gz CRIORWQERRWKIA-NRFANRHFSA-N 1 0 681.443 4.946 1 30 KJEFRO CCCCCCCCCCC[C@@H](OC(=O)CCC(=O)N1CCN([N+](O)=NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848787 562896348 /nfs/dbraw/zinc/89/63/48/562896348.db2.gz CRIORWQERRWKIA-OAQYLSRUSA-N 1 0 681.443 4.946 1 30 KJEFRO CCCCCCCCCCC[C@H](OC(=O)CC(=O)N1CCN([N+](O)=NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848790 562896359 /nfs/dbraw/zinc/89/63/59/562896359.db2.gz NNNQLSWCZAXPEN-FQEVSTJZSA-N 1 0 667.416 4.555 1 30 KJEFRO CCCCCCCCCCC[C@@H](OC(=O)CC(=O)N1CCN([N+](O)=NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848791 562896367 /nfs/dbraw/zinc/89/63/67/562896367.db2.gz NNNQLSWCZAXPEN-HXUWFJFHSA-N 1 0 667.416 4.555 1 30 KJEFRO CC(N[NH+]=C(N)N)=C1C=CC(=NC(=O)Nc2ccc(N=c3c4ccccc4n(C)c4cc(N)ccc43)cc2)C=C1 ZINC000377848919 562896428 /nfs/dbraw/zinc/89/64/28/562896428.db2.gz GJJLBQYHLPLODT-UHFFFAOYSA-N 1 0 531.624 4.507 1 30 KJEFRO COc1ccc(CC[NH+]=C(C)Nc2ccc3c(c2)[C@@H](NC(=O)c2ccc(Br)cc2)[C@H](O)C3)cc1 ZINC000473086345 562897062 /nfs/dbraw/zinc/89/70/62/562897062.db2.gz HIAHAOIBWTWJRB-CLJLJLNGSA-N 1 0 522.443 4.919 1 30 KJEFRO COc1ccccc1C[NH+]=C(C)Nc1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2 ZINC000473088029 562897287 /nfs/dbraw/zinc/89/72/87/562897287.db2.gz NKFACVAYGRCZLM-ILBGXUMGSA-N 1 0 508.416 4.876 1 30 KJEFRO CC[C@@H]1C[N@H+](C)[C@H]2Cc3c4ccccc4[nH]c3C(N=Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC ZINC000473101824 562898081 /nfs/dbraw/zinc/89/80/81/562898081.db2.gz KSGUZOYRVXFLMZ-LMRMYWATSA-N 1 0 524.463 4.833 1 30 KJEFRO CC[C@H]1C[N@H+](C)[C@H]2Cc3c4ccccc4[nH]c3C(N=Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC ZINC000473101836 562898098 /nfs/dbraw/zinc/89/80/98/562898098.db2.gz KSGUZOYRVXFLMZ-ONBSAPLUSA-N 1 0 524.463 4.833 1 30 KJEFRO Cc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1 ZINC000473113308 562898798 /nfs/dbraw/zinc/89/87/98/562898798.db2.gz IPYDCYHDGPZTSP-UHFFFAOYSA-N 1 0 534.624 4.973 1 30 KJEFRO Cc1c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)ccc2cc(C#N)ccc21 ZINC000473113559 562898823 /nfs/dbraw/zinc/89/88/23/562898823.db2.gz JISKJIXILFMOPZ-UHFFFAOYSA-N 1 0 520.597 4.665 1 30 KJEFRO CC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)N4CCN(CCCC[NH+]5CCC(C)CC5)CC4)n3)nc(N)c2C#N)cc1 ZINC000473136412 562901023 /nfs/dbraw/zinc/90/10/23/562901023.db2.gz RAYRUJOFWGWOOI-UHFFFAOYSA-N 1 0 669.900 4.662 1 30 KJEFRO C#CC1=CC[C@@H]([N@@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1 ZINC000473137267 562901193 /nfs/dbraw/zinc/90/11/93/562901193.db2.gz XPMUUENUQYZASR-HHHXNRCGSA-N 1 0 551.732 4.626 1 30 KJEFRO C#CC1=CC[C@H]([N@@H+](CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1 ZINC000473137268 562901183 /nfs/dbraw/zinc/90/11/83/562901183.db2.gz XPMUUENUQYZASR-MHZLTWQESA-N 1 0 551.732 4.626 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@@H]1Cc1ccc(C(N)=NC(=O)OC(C)C)cc1)c1ccccc1 ZINC000473154716 562902265 /nfs/dbraw/zinc/90/22/65/562902265.db2.gz KSRRVEJUKNRQAX-MUUNZHRXSA-N 1 0 610.715 4.774 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@H]1Cc1ccc(C(N)=NC(=O)OC(C)C)cc1)c1ccccc1 ZINC000473154717 562902229 /nfs/dbraw/zinc/90/22/29/562902229.db2.gz KSRRVEJUKNRQAX-NDEPHWFRSA-N 1 0 610.715 4.774 1 30 KJEFRO CCCCCOC(=O)N=C(N)c1ccc(C[C@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473154969 562902298 /nfs/dbraw/zinc/90/22/98/562902298.db2.gz NOJGEMBDVJHXQA-MUUNZHRXSA-N 1 0 639.757 4.950 1 30 KJEFRO CCCCCOC(=O)N=C(N)c1ccc(C[C@@H]2[NH2+]CCn3c4ccc(C(=O)N(CCC(=O)OCC)c5ccccn5)cc4nc32)cc1 ZINC000473154970 562902320 /nfs/dbraw/zinc/90/23/20/562902320.db2.gz NOJGEMBDVJHXQA-NDEPHWFRSA-N 1 0 639.757 4.950 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@H]1Cc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1)c1ccccn1 ZINC000473154976 562902322 /nfs/dbraw/zinc/90/23/22/562902322.db2.gz NRYDZKSLEGXFHD-PMERELPUSA-N 1 0 659.747 4.960 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@@H]1Cc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1)c1ccccn1 ZINC000473154977 562902351 /nfs/dbraw/zinc/90/23/51/562902351.db2.gz NRYDZKSLEGXFHD-SSEXGKCCSA-N 1 0 659.747 4.960 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@@H]1Cc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1)c1ccccn1 ZINC000473155991 562902401 /nfs/dbraw/zinc/90/24/01/562902401.db2.gz SCGWWOBPEDIHSU-AREMUKBSSA-N 1 0 625.730 4.559 1 30 KJEFRO CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CC[NH2+][C@H]1Cc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1)c1ccccn1 ZINC000473155992 562902404 /nfs/dbraw/zinc/90/24/04/562902404.db2.gz SCGWWOBPEDIHSU-SANMLTNESA-N 1 0 625.730 4.559 1 30 KJEFRO CCCCCCCCCCCCCC[N@H+](CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653708739 562907995 /nfs/dbraw/zinc/90/79/95/562907995.db2.gz LPFQMCDPJSXHTN-IIEOXXIKSA-N 1 0 573.812 4.756 1 30 KJEFRO CCCCCCCCCCCCCC[N@H+](CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653708740 562907976 /nfs/dbraw/zinc/90/79/76/562907976.db2.gz LPFQMCDPJSXHTN-SDPIAUFMSA-N 1 0 573.812 4.756 1 30 KJEFRO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N3CCOCC3)cc2)C1 ZINC000653709108 562908022 /nfs/dbraw/zinc/90/80/22/562908022.db2.gz FCKHYXZVJPMMAT-UHFFFAOYSA-N 1 0 658.931 4.746 1 30 KJEFRO C=C1CN(C(=O)c2ccccc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000653711497 562908163 /nfs/dbraw/zinc/90/81/63/562908163.db2.gz LKECLJYIKJFWFW-UHFFFAOYSA-N 1 0 531.722 4.980 1 30 KJEFRO Cc1c2cc(C#N)n(CCO)c2cc(O)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653719621 562908693 /nfs/dbraw/zinc/90/86/93/562908693.db2.gz SMKUBSCQAWPBDS-UHFFFAOYSA-N 1 0 544.603 4.705 1 30 KJEFRO Cc1c2cc(C#N)n(CCO)c2ccc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653719638 562908702 /nfs/dbraw/zinc/90/87/02/562908702.db2.gz UETJRHPTKZEBKL-UHFFFAOYSA-N 1 0 528.604 5.000 1 30 KJEFRO COc1cc2c(cc(C#N)n2CC(N)=O)c(C)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653721440 562908747 /nfs/dbraw/zinc/90/87/47/562908747.db2.gz YRNWQOLFUAOQEK-UHFFFAOYSA-N 1 0 571.629 4.501 1 30 KJEFRO COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N=NC(N)=[NH2+])C2(C)C ZINC000653722882 562908842 /nfs/dbraw/zinc/90/88/42/562908842.db2.gz LSCDZQIBQGIXAQ-QCFMCPCVSA-N 1 0 585.134 4.871 1 30 KJEFRO COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(N=NC(N)=[NH2+])CC2 ZINC000653725538 562909086 /nfs/dbraw/zinc/90/90/86/562909086.db2.gz BVIAHDDZYFNPKK-QCFMCPCVSA-N 1 0 585.134 4.871 1 30 KJEFRO Cc1c2cc(C#N)n(Cc3cn[nH]n3)c2cc(O)c1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000653737432 562909769 /nfs/dbraw/zinc/90/97/69/562909769.db2.gz WSMBCZJTEKBSSO-UHFFFAOYSA-N 1 0 581.628 4.879 1 30 KJEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+]Cc1ccccc1)C1=CCOC1=O ZINC000653755584 562910830 /nfs/dbraw/zinc/91/08/30/562910830.db2.gz ACWQGBLIJIETIZ-HIEKICFDSA-N 1 0 523.670 4.902 1 30 KJEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+]Cc1ccccc1)C1=CCOC1=O ZINC000653755585 562910863 /nfs/dbraw/zinc/91/08/63/562910863.db2.gz ACWQGBLIJIETIZ-OZBBJWENSA-N 1 0 523.670 4.902 1 30 KJEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+]C1CCCC1)C1=CCOC1=O ZINC000653755683 562910878 /nfs/dbraw/zinc/91/08/78/562910878.db2.gz RIMVYDWOTSAPJC-CXTUOCBFSA-N 1 0 501.664 4.644 1 30 KJEFRO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+]C1CCCC1)C1=CCOC1=O ZINC000653755685 562910888 /nfs/dbraw/zinc/91/08/88/562910888.db2.gz RIMVYDWOTSAPJC-PIQYHTJOSA-N 1 0 501.664 4.644 1 30 KJEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653783766 562912255 /nfs/dbraw/zinc/91/22/55/562912255.db2.gz NCAGABWSUJHDIV-IHLOFXLRSA-N 1 0 558.500 4.849 1 30 KJEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653783767 562912268 /nfs/dbraw/zinc/91/22/68/562912268.db2.gz NCAGABWSUJHDIV-KYJUHHDHSA-N 1 0 558.500 4.849 1 30 KJEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@H]12 ZINC000653783768 562912251 /nfs/dbraw/zinc/91/22/51/562912251.db2.gz NCAGABWSUJHDIV-LOYHVIPDSA-N 1 0 558.500 4.849 1 30 KJEFRO Cc1n(CC(=O)c2ccc(Br)cc2)c2ccccc2[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@@H]12 ZINC000653783769 562912240 /nfs/dbraw/zinc/91/22/40/562912240.db2.gz NCAGABWSUJHDIV-XZWHSSHBSA-N 1 0 558.500 4.849 1 30 KJEFRO Cc1c(CC(=O)NCC[NH+](C)C)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2n1C(=O)c1ccc(Br)cc1 ZINC000653787459 562912455 /nfs/dbraw/zinc/91/24/55/562912455.db2.gz USHFXLVLGCEPGF-UHFFFAOYSA-N 1 0 586.490 4.745 1 30 KJEFRO Cc1n(CC(=O)c2ccccc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790451 562912622 /nfs/dbraw/zinc/91/26/22/562912622.db2.gz IBQFLBQUCBSSPB-ACHIHNKUSA-N 1 0 505.642 4.503 1 30 KJEFRO Cc1n(CC(=O)c2ccccc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 ZINC000653790456 562912620 /nfs/dbraw/zinc/91/26/20/562912620.db2.gz IBQFLBQUCBSSPB-AJQTZOPKSA-N 1 0 505.642 4.503 1 30 KJEFRO Cc1n(CC(=O)c2ccccc2)cc[n+]1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790459 562912612 /nfs/dbraw/zinc/91/26/12/562912612.db2.gz IBQFLBQUCBSSPB-ROJLCIKYSA-N 1 0 505.642 4.503 1 30 KJEFRO Cc1n(CC(=O)c2ccccc2)cc[n+]1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000653790462 562912626 /nfs/dbraw/zinc/91/26/26/562912626.db2.gz IBQFLBQUCBSSPB-ZWXJPIIXSA-N 1 0 505.642 4.503 1 30 KJEFRO COc1ccc(C(=O)Cn2cc[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c2C)cc1 ZINC000653790505 562912619 /nfs/dbraw/zinc/91/26/19/562912619.db2.gz SXXHMZQIVWHZAU-CZNDPXEESA-N 1 0 535.668 4.512 1 30 KJEFRO COc1ccc(C(=O)Cn2cc[n+](CC(=O)N3CC[C@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c2C)cc1 ZINC000653790506 562912624 /nfs/dbraw/zinc/91/26/24/562912624.db2.gz SXXHMZQIVWHZAU-JHOUSYSJSA-N 1 0 535.668 4.512 1 30 KJEFRO COc1ccc(C(=O)Cn2cc[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@H]34)c2C)cc1 ZINC000653790507 562912605 /nfs/dbraw/zinc/91/26/05/562912605.db2.gz SXXHMZQIVWHZAU-LQJZCPKCSA-N 1 0 535.668 4.512 1 30 KJEFRO COc1ccc(C(=O)Cn2cc[n+](CC(=O)N3CC[C@@]4(C)c5ccccc5N(Cc5ccccc5)[C@@H]34)c2C)cc1 ZINC000653790508 562912618 /nfs/dbraw/zinc/91/26/18/562912618.db2.gz SXXHMZQIVWHZAU-SAIUNTKASA-N 1 0 535.668 4.512 1 30 KJEFRO CN1c2ccccc2[C@@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@@H]12 ZINC000653799562 562913301 /nfs/dbraw/zinc/91/33/01/562913301.db2.gz FYJZWGQKGPWLKL-FQLXRVMXSA-N 1 0 544.473 4.540 1 30 KJEFRO CN1c2ccccc2[C@@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]12 ZINC000653799563 562913302 /nfs/dbraw/zinc/91/33/02/562913302.db2.gz FYJZWGQKGPWLKL-URLMMPGGSA-N 1 0 544.473 4.540 1 30 KJEFRO CN1c2ccccc2[C@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]12 ZINC000653799564 562913288 /nfs/dbraw/zinc/91/32/88/562913288.db2.gz FYJZWGQKGPWLKL-VMPREFPWSA-N 1 0 544.473 4.540 1 30 KJEFRO CN1c2ccccc2[C@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc(Br)cc4)c4ccccc43)[C@@H]12 ZINC000653799565 562913279 /nfs/dbraw/zinc/91/32/79/562913279.db2.gz FYJZWGQKGPWLKL-WDYNHAJCSA-N 1 0 544.473 4.540 1 30 KJEFRO CN1c2ccccc2[C@@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@@H]12 ZINC000653801629 562913412 /nfs/dbraw/zinc/91/34/12/562913412.db2.gz SDVGCNZRTKLZIG-CZNDPXEESA-N 1 0 515.637 4.931 1 30 KJEFRO CN1c2ccccc2[C@@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@H]12 ZINC000653801630 562913423 /nfs/dbraw/zinc/91/34/23/562913423.db2.gz SDVGCNZRTKLZIG-JHOUSYSJSA-N 1 0 515.637 4.931 1 30 KJEFRO CN1c2ccccc2[C@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@H]12 ZINC000653801631 562913438 /nfs/dbraw/zinc/91/34/38/562913438.db2.gz SDVGCNZRTKLZIG-LQJZCPKCSA-N 1 0 515.637 4.931 1 30 KJEFRO CN1c2ccccc2[C@]2(C)CCN(C(=O)C[n+]3cn(CC(=O)c4ccc5ccccc5c4)c4ccccc43)[C@@H]12 ZINC000653801632 562913430 /nfs/dbraw/zinc/91/34/30/562913430.db2.gz SDVGCNZRTKLZIG-SAIUNTKASA-N 1 0 515.637 4.931 1 30 KJEFRO C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653843488 562915002 /nfs/dbraw/zinc/91/50/02/562915002.db2.gz GSNODOXBWCXQGR-GGAORHGYSA-N 1 0 579.661 4.646 1 30 KJEFRO C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O ZINC000653846510 562915224 /nfs/dbraw/zinc/91/52/24/562915224.db2.gz GSNODOXBWCXQGR-GMAHTHKFSA-N 1 0 579.661 4.646 1 30 KJEFRO COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1 ZINC000653864178 562916160 /nfs/dbraw/zinc/91/61/60/562916160.db2.gz WDRXGELIQZMTRU-UHFFFAOYSA-N 1 0 533.080 4.714 1 30 KJEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccccc2[N+](=O)[O-])nn1)c1ccnc2ccc(OC)cc21 ZINC000653869244 562916324 /nfs/dbraw/zinc/91/63/24/562916324.db2.gz KEDJTTLUUTYNAL-FELKJOBGSA-N 1 0 540.624 4.929 1 30 KJEFRO C=C(C)C(=O)Nc1cccc(-n2c3ccccc3nc2-c2nc(-c3cnn(C4CC[NH+](C)CC4)c3)cnc2N)c1 ZINC000653882146 562916766 /nfs/dbraw/zinc/91/67/66/562916766.db2.gz NPMNRZCWBJYEFO-UHFFFAOYSA-N 1 0 533.640 4.710 1 30 KJEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653884760 562916931 /nfs/dbraw/zinc/91/69/31/562916931.db2.gz LWOBKJGRXXQMHP-FELKJOBGSA-N 1 0 540.624 4.929 1 30 KJEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn(-c2cccc(C#N)c2)nn1)c1ccnc2ccc(OC)cc21 ZINC000653895010 562917337 /nfs/dbraw/zinc/91/73/37/562917337.db2.gz JZNOVHOOTSZQNE-PDNQGOMLSA-N 1 0 506.610 4.850 1 30 KJEFRO CC[NH+](CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1 ZINC000017596093 561756798 /nfs/dbraw/zinc/75/67/98/561756798.db2.gz VMCGVPZYPZIWED-XIFFEERXSA-N 1 0 537.660 4.843 3 30 KJEFRO CC[NH+](CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1 ZINC000017596094 561756820 /nfs/dbraw/zinc/75/68/20/561756820.db2.gz VMCGVPZYPZIWED-MGBGTMOVSA-N 1 0 537.660 4.843 3 30 KJEFRO CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1cc(OC)c(OC)c(OC)c1 ZINC000036379164 562059667 /nfs/dbraw/zinc/05/96/67/562059667.db2.gz KVLSYQSEPXALRO-QFIPXVFZSA-N 1 0 521.536 4.701 3 30 KJEFRO