smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCC[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000003820512 561683346 /nfs/dbraw/zinc/68/33/46/561683346.db2.gz PRBMKJZQAUSBQV-UHFFFAOYSA-N 1 0 531.675 2.874 1 30 KFEFRO CNC(=O)[C@H](Cc1ccc(NC(N)=[NH2+])cc1)NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO ZINC000003944028 561689751 /nfs/dbraw/zinc/68/97/51/561689751.db2.gz QKOVHOITGZCHQW-VXNXHJTFSA-N 1 0 524.666 2.572 1 30 KFEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NC[C@H](O)CNc1ccccc1[N+](=O)[O-] ZINC000013456525 561713595 /nfs/dbraw/zinc/71/35/95/561713595.db2.gz FRNPSMZGALUWGF-JOCHJYFZSA-N 1 0 509.611 2.839 1 30 KFEFRO N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NC[C@@H](O)CNc1ccccc1[N+](=O)[O-] ZINC000013456528 561713637 /nfs/dbraw/zinc/71/36/37/561713637.db2.gz FRNPSMZGALUWGF-QFIPXVFZSA-N 1 0 509.611 2.839 1 30 KFEFRO Cc1ccc(S(=O)(=O)NCCNC(=NCCCOc2cccc(C[NH+]3CCCCC3)c2)NC#N)cc1 ZINC000013456633 561713831 /nfs/dbraw/zinc/71/38/31/561713831.db2.gz RUCUZMLWCCTRPH-UHFFFAOYSA-N 1 0 512.680 2.745 1 30 KFEFRO N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNS(=O)(=O)c1ccccc1 ZINC000013456636 561713736 /nfs/dbraw/zinc/71/37/36/561713736.db2.gz AEEXSDDDKFLWGP-UHFFFAOYSA-N 1 0 512.680 2.826 1 30 KFEFRO COc1cc2c(cc1OCC[NH+]1CCC(O)CC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475658 561714671 /nfs/dbraw/zinc/71/46/71/561714671.db2.gz UZHJWYKTOOGPHN-UHFFFAOYSA-N 1 0 531.617 2.700 1 30 KFEFRO NC(=[NH2+])CCCCNC(=O)/C(Cc1cc(Br)c(OCCC[NH3+])c(Br)c1)=N/[O-] ZINC000013476560 561714712 /nfs/dbraw/zinc/71/47/12/561714712.db2.gz OLZLVPJFSUGYSZ-ZVHZXABRSA-N 1 0 507.227 2.534 1 30 KFEFRO COc1ccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@H](NC(N)=[NH2+])C4CCCCC4)CC3)[nH]n2)c(Cl)c1 ZINC000013579786 561719924 /nfs/dbraw/zinc/71/99/24/561719924.db2.gz GLKNUOOUFSETKT-XMMPIXPASA-N 1 0 530.073 2.783 1 30 KFEFRO CC(C)C[C@@H](NC(N)=[NH2+])C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1 ZINC000013579790 561719967 /nfs/dbraw/zinc/71/99/67/561719967.db2.gz DHPJTUMPCJVGTJ-LJQANCHMSA-N 1 0 522.481 2.904 1 30 KFEFRO C[NH+](C)CCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000013588571 561720938 /nfs/dbraw/zinc/72/09/38/561720938.db2.gz YYWNHAAWIVOXHA-UHFFFAOYSA-N 1 0 517.677 2.745 1 30 KFEFRO C#CCN(Cc1cc2c(cc1Cl)nc(CN1CC[NH+](CCO)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000022036108 561759022 /nfs/dbraw/zinc/75/90/22/561759022.db2.gz DHPUTTPWWGKHLP-UHFFFAOYSA-N 1 0 614.150 2.662 1 30 KFEFRO C#CCN(Cc1cc2c(cc1Cl)nc(CN1CC[NH+](C)CC1)n(C)c2=O)c1ccc(C(=O)NCCCn2ccnc2)cc1 ZINC000022040204 561759001 /nfs/dbraw/zinc/75/90/01/561759001.db2.gz NZGBUYJLINOODR-UHFFFAOYSA-N 1 0 601.155 2.991 1 30 KFEFRO N#Cc1ccc(Cn2cncc2CN(CCN2CC[NH2+]CC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000022941873 561761269 /nfs/dbraw/zinc/76/12/69/561761269.db2.gz OAOZPXOXMVMQBZ-NDEPHWFRSA-N 1 0 532.092 2.965 1 30 KFEFRO Cn1cc(CC(=O)c2cc(NC(=O)Cc3ccc(CO[C@H]4C#C/C=C\C#C[C@]5(O)CCC=C4C5=O)cc3)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000025996546 561765058 /nfs/dbraw/zinc/76/50/58/561765058.db2.gz GQXMALCARAZXKF-SNPQKLTCSA-N 1 0 674.758 2.508 1 30 KFEFRO C#CCN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=[NH+]CCN2C)cc1 ZINC000026177837 561771178 /nfs/dbraw/zinc/77/11/78/561771178.db2.gz BWWMOJDZNOTWON-XMMPIXPASA-N 1 0 595.125 2.510 1 30 KFEFRO C#CCN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=[NH+]CCN2C)cc1 ZINC000026177843 561771189 /nfs/dbraw/zinc/77/11/89/561771189.db2.gz BWWMOJDZNOTWON-DEOSSOPVSA-N 1 0 595.125 2.510 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H]([NH3+])CS ZINC000026188008 561772953 /nfs/dbraw/zinc/77/29/53/561772953.db2.gz XIXIMCSQSWKBPM-NSZAIORKSA-N 1 0 535.654 2.751 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@H]([NH3+])CS ZINC000026247967 561773637 /nfs/dbraw/zinc/77/36/37/561773637.db2.gz USRNYXGTWZNTLS-ZNGMXRBJSA-N 1 0 521.749 2.611 1 30 KFEFRO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@@H+]1C[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026247983 561773650 /nfs/dbraw/zinc/77/36/50/561773650.db2.gz NWNLGHVZFIYUBN-NCELGYRZSA-N 1 0 509.738 2.916 1 30 KFEFRO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)CN1C/C=C\[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248857 581100718 /nfs/dbraw/zinc/10/07/18/581100718.db2.gz ZPEYKBWNEFULMN-PMMBUGLOSA-N 1 0 503.690 2.797 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C ZINC000026250276 561773881 /nfs/dbraw/zinc/77/38/81/561773881.db2.gz YHCMNPICRRIROW-UEIALUENSA-N 1 0 537.748 2.531 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)CN1C/C=C/[C@H]([NH3+])CS ZINC000026256352 561774807 /nfs/dbraw/zinc/77/48/07/561774807.db2.gz AJMJZQOMQSQWHF-ZNGMXRBJSA-N 1 0 517.717 2.886 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H]([NH3+])CS ZINC000026256384 561774802 /nfs/dbraw/zinc/77/48/02/561774802.db2.gz ZLLPOKFAKTZJMK-UNENZPLHSA-N 1 0 509.738 2.856 1 30 KFEFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1 ZINC000026258018 561775131 /nfs/dbraw/zinc/77/51/31/561775131.db2.gz YVAMEIZCNLFMMR-KJNQLLBQSA-N 1 0 627.856 2.944 1 30 KFEFRO CCOC(=O)c1cc(NC(=O)c2cc(NC3=CC4=[NH+]CCc5cn(C)c(c54)C3=O)cn2COC)cn1COC ZINC000026273304 561777648 /nfs/dbraw/zinc/77/76/48/561777648.db2.gz XTYYAPRZUVBBHD-UHFFFAOYSA-N 1 0 534.573 2.802 1 30 KFEFRO CC(C)c1ccccc1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCNC(N)=[NH2+])C2=O)CC1 ZINC000026278954 561778727 /nfs/dbraw/zinc/77/87/27/561778727.db2.gz DOTDYCMVAYBQQF-ILBGXUMGSA-N 1 0 539.725 2.772 1 30 KFEFRO Cc1ccccc1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000026399818 561788095 /nfs/dbraw/zinc/78/80/95/561788095.db2.gz KTWWZCFNAMULCW-OIFRRMEBSA-N 1 0 703.891 2.631 1 30 KFEFRO Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c2nccs2)c1 ZINC000026400743 561788284 /nfs/dbraw/zinc/78/82/84/561788284.db2.gz YNNVWEQXPMIAIP-OIFRRMEBSA-N 1 0 703.891 2.631 1 30 KFEFRO C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026476754 561791178 /nfs/dbraw/zinc/79/11/78/561791178.db2.gz NVXNLVNWFQMECM-ZDJNHPEVSA-N 1 0 654.661 2.625 1 30 KFEFRO C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026476763 561791170 /nfs/dbraw/zinc/79/11/70/561791170.db2.gz NVXNLVNWFQMECM-FDJWOJMMSA-N 1 0 654.661 2.625 1 30 KFEFRO CCCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)OC)C(=O)[O-] ZINC000026577428 561801516 /nfs/dbraw/zinc/80/15/16/561801516.db2.gz XRNHYCWNCWJTCZ-MBEDZMRZSA-N 1 0 677.847 2.921 1 30 KFEFRO CCCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)OC)C(=O)[O-] ZINC000026577429 561801599 /nfs/dbraw/zinc/80/15/99/561801599.db2.gz XRNHYCWNCWJTCZ-ORYMTKCHSA-N 1 0 677.847 2.921 1 30 KFEFRO CCCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCc1ccccc1)C(=O)OC)C(=O)[O-] ZINC000026579476 561804703 /nfs/dbraw/zinc/80/47/03/561804703.db2.gz JTDLQABYTLWHGW-ZXYZSCNASA-N 1 0 652.837 2.830 1 30 KFEFRO CCCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCc1ccccc1)C(=O)OC)C(=O)[O-] ZINC000026579477 561804878 /nfs/dbraw/zinc/80/48/78/561804878.db2.gz JTDLQABYTLWHGW-KRCBVYEFSA-N 1 0 652.837 2.830 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCC[NH+]1CCCCC1)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026660730 561810309 /nfs/dbraw/zinc/81/03/09/561810309.db2.gz SUPYJIZPADRWLK-WYEYVKMPSA-N 1 0 564.720 2.740 1 30 KFEFRO C=C1C[C@](C)(CCCOc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=[NH2+])n(C)c5)n(C)c4)n(C)c3)n(C)n2)OC1=O ZINC000026739427 561817919 /nfs/dbraw/zinc/81/79/19/561817919.db2.gz KBFHUUWQHZWMTJ-DHUJRADRSA-N 1 0 729.799 2.669 1 30 KFEFRO C=C1C[C@@](C)(CCCOc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(N)=[NH2+])n(C)c5)n(C)c4)n(C)c3)n(C)n2)OC1=O ZINC000026739432 561817918 /nfs/dbraw/zinc/81/79/18/561817918.db2.gz KBFHUUWQHZWMTJ-PGUFJCEWSA-N 1 0 729.799 2.669 1 30 KFEFRO COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)NCC[NH+](C)C)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026748839 561819204 /nfs/dbraw/zinc/81/92/04/561819204.db2.gz VRXZPDMEFUODPB-BCOMRZATSA-N 1 0 547.612 2.616 1 30 KFEFRO CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000026751244 561819674 /nfs/dbraw/zinc/81/96/74/561819674.db2.gz TXWIVULJNOBLNT-UHFFFAOYSA-O 1 0 531.684 2.532 1 30 KFEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000026819052 561820766 /nfs/dbraw/zinc/82/07/66/561820766.db2.gz BZZJLZWFNGVTPE-UHFFFAOYSA-O 1 0 571.623 2.718 1 30 KFEFRO COc1ccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@@H](CC(C)C)NC(N)=[NH2+])CC3)n(C)n2)c(Cl)c1Cl ZINC000026836952 561824697 /nfs/dbraw/zinc/82/46/97/561824697.db2.gz LOHFCUXSVNYHLN-GOSISDBHSA-N 1 0 552.507 2.913 1 30 KFEFRO CCCCC1=NC2(CCN(C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000026996087 561833231 /nfs/dbraw/zinc/83/32/31/561833231.db2.gz ZRTZOFLISQZDAV-VWLOTQADSA-N 1 0 575.714 2.725 1 30 KFEFRO CCCCC1=NC2(CCN(C(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000026996093 561833240 /nfs/dbraw/zinc/83/32/40/561833240.db2.gz ZRTZOFLISQZDAV-RUZDIDTESA-N 1 0 575.714 2.725 1 30 KFEFRO CCNC(N=C1N=C2C=C3NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC(=C2N1)C3=O)=[NH+]CC ZINC000027304301 561849391 /nfs/dbraw/zinc/84/93/91/561849391.db2.gz JAZZEAWLYURRLN-JCHDHGHJSA-N 1 0 667.808 2.579 1 30 KFEFRO C[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1cccc(C(=O)NCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000027322011 561852885 /nfs/dbraw/zinc/85/28/85/561852885.db2.gz PARGHRGJMMBHHE-MHZLTWQESA-O 1 0 613.743 2.562 1 30 KFEFRO C[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1cccc(C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000027322017 561852800 /nfs/dbraw/zinc/85/28/00/561852800.db2.gz PARGHRGJMMBHHE-HHHXNRCGSA-O 1 0 613.743 2.562 1 30 KFEFRO CC(C)(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000027323922 561853087 /nfs/dbraw/zinc/85/30/87/561853087.db2.gz UKTWXNRRUKGLCW-NXCFDTQHSA-N 1 0 669.874 2.516 1 30 KFEFRO Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c2nccs2)cc1 ZINC000027325917 561853593 /nfs/dbraw/zinc/85/35/93/561853593.db2.gz SZNXYCJRPBZFFD-OIFRRMEBSA-N 1 0 703.891 2.631 1 30 KFEFRO Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000027326173 561853738 /nfs/dbraw/zinc/85/37/38/561853738.db2.gz UKFZUDLTOIRWKN-RWSKJCERSA-N 1 0 717.918 2.939 1 30 KFEFRO COc1cc(O)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027439361 561860605 /nfs/dbraw/zinc/86/06/05/561860605.db2.gz RYXMZWFBXXIEPR-YAGSLNJISA-N 1 0 502.612 2.630 1 30 KFEFRO CC(=O)N(CC(=O)N(CC(=O)N(CCCCNC(N)=[NH2+])CC(=O)N(CC(N)=O)Cc1cccc2ccccc21)Cc1ccccc1)Cc1ccccc1 ZINC000027518831 561862646 /nfs/dbraw/zinc/86/26/46/561862646.db2.gz DCYJMYPHKDVHFV-UHFFFAOYSA-N 1 0 720.875 2.613 1 30 KFEFRO CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CC(F)F)CC2)C1 ZINC000027521287 561863917 /nfs/dbraw/zinc/86/39/17/561863917.db2.gz AAFRZDWLMMZHGP-GOSISDBHSA-N 1 0 563.115 2.929 1 30 KFEFRO CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCF)CC2)C1 ZINC000027523704 561865160 /nfs/dbraw/zinc/86/51/60/561865160.db2.gz DDNJWQZIYMDCCH-LJQANCHMSA-N 1 0 545.125 2.633 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000027562974 561871168 /nfs/dbraw/zinc/87/11/68/561871168.db2.gz NUMKOHVVKQPEDY-GVBYMILNSA-N 1 0 737.927 2.851 1 30 KFEFRO CSCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CSC)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1 ZINC000027563212 561871186 /nfs/dbraw/zinc/87/11/86/561871186.db2.gz ARQHADWVHLXPMJ-OWHBQTKESA-N 1 0 719.978 2.879 1 30 KFEFRO CC[C@@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855552 561886514 /nfs/dbraw/zinc/88/65/14/561886514.db2.gz NAIZAXSGXCGQDD-XROHALNKSA-N 1 0 588.840 2.957 1 30 KFEFRO CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855561 561886495 /nfs/dbraw/zinc/88/64/95/561886495.db2.gz NAIZAXSGXCGQDD-KOMOQGMXSA-N 1 0 588.840 2.957 1 30 KFEFRO CC[C@@H](C)[C@H](NC[C@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855576 561886486 /nfs/dbraw/zinc/88/64/86/561886486.db2.gz NAIZAXSGXCGQDD-FFXRMZKPSA-N 1 0 588.840 2.957 1 30 KFEFRO CC[C@H](C)[C@H](NC[C@H]([NH3+])CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OCc1ccccc1 ZINC000027855582 561886510 /nfs/dbraw/zinc/88/65/10/561886510.db2.gz NAIZAXSGXCGQDD-SJSXQSQASA-N 1 0 588.840 2.957 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC(C(C)(C)C)CC1 ZINC000027883378 561889365 /nfs/dbraw/zinc/88/93/65/561889365.db2.gz WWQLRAHPSLWIDR-QFIPXVFZSA-N 1 0 530.739 2.891 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC(C(C)(C)C)CC1 ZINC000027883386 561889367 /nfs/dbraw/zinc/88/93/67/561889367.db2.gz WWQLRAHPSLWIDR-JOCHJYFZSA-N 1 0 530.739 2.891 1 30 KFEFRO CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2O3)CC1 ZINC000027883493 561889253 /nfs/dbraw/zinc/88/92/53/561889253.db2.gz OEHSMLDMZIPKDT-JOCHJYFZSA-N 1 0 513.664 2.732 1 30 KFEFRO CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2O3)CC1 ZINC000027883500 561889279 /nfs/dbraw/zinc/88/92/79/561889279.db2.gz OEHSMLDMZIPKDT-QFIPXVFZSA-N 1 0 513.664 2.732 1 30 KFEFRO CC(C)C1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000027885252 561889429 /nfs/dbraw/zinc/88/94/29/561889429.db2.gz PVSCVEJHYUFGIB-JOCHJYFZSA-N 1 0 516.712 2.501 1 30 KFEFRO CC(C)C1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000027885258 561889397 /nfs/dbraw/zinc/88/93/97/561889397.db2.gz PVSCVEJHYUFGIB-QFIPXVFZSA-N 1 0 516.712 2.501 1 30 KFEFRO CCOc1cc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(CC)CC3)cc2cc1OCC ZINC000027891527 561889975 /nfs/dbraw/zinc/88/99/75/561889975.db2.gz XQBPVHUHVSHNDP-QHCPKHFHSA-N 1 0 547.722 2.986 1 30 KFEFRO CCOc1cc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(CC)CC3)cc2cc1OCC ZINC000027891529 561889981 /nfs/dbraw/zinc/88/99/81/561889981.db2.gz XQBPVHUHVSHNDP-HSZRJFAPSA-N 1 0 547.722 2.986 1 30 KFEFRO CCCOc1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC(CC)CC1 ZINC000027894787 561890226 /nfs/dbraw/zinc/89/02/26/561890226.db2.gz RJNGTJNLFZXPTE-QFIPXVFZSA-N 1 0 517.696 2.978 1 30 KFEFRO CCCOc1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC(CC)CC1 ZINC000027894793 561890201 /nfs/dbraw/zinc/89/02/01/561890201.db2.gz RJNGTJNLFZXPTE-JOCHJYFZSA-N 1 0 517.696 2.978 1 30 KFEFRO CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(OC(C)C)cccc32)CC1 ZINC000027895495 561890155 /nfs/dbraw/zinc/89/01/55/561890155.db2.gz CUJTYVUUZTXKSN-JOCHJYFZSA-N 1 0 517.696 2.976 1 30 KFEFRO CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(OC(C)C)cccc32)CC1 ZINC000027895500 561890161 /nfs/dbraw/zinc/89/01/61/561890161.db2.gz CUJTYVUUZTXKSN-QFIPXVFZSA-N 1 0 517.696 2.976 1 30 KFEFRO CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(OC(C)C)ccc3c2)CC1 ZINC000027898157 561890579 /nfs/dbraw/zinc/89/05/79/561890579.db2.gz ULGMXDXIDYKZOR-XMMPIXPASA-N 1 0 517.696 2.976 1 30 KFEFRO CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(OC(C)C)ccc3c2)CC1 ZINC000027898163 561890522 /nfs/dbraw/zinc/89/05/22/561890522.db2.gz ULGMXDXIDYKZOR-DEOSSOPVSA-N 1 0 517.696 2.976 1 30 KFEFRO CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)Oc2ccccc2O3)CC1 ZINC000027900263 561890854 /nfs/dbraw/zinc/89/08/54/561890854.db2.gz CJXYJWZLAIYTAI-LJQANCHMSA-N 1 0 515.636 2.934 1 30 KFEFRO CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)Oc2ccccc2O3)CC1 ZINC000027900268 561890903 /nfs/dbraw/zinc/89/09/03/561890903.db2.gz CJXYJWZLAIYTAI-IBGZPJMESA-N 1 0 515.636 2.934 1 30 KFEFRO CCOc1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC(CC)CC1 ZINC000027901660 561891106 /nfs/dbraw/zinc/89/11/06/561891106.db2.gz PNMJYEZLZCWRFU-NRFANRHFSA-N 1 0 503.669 2.588 1 30 KFEFRO CCOc1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC(CC)CC1 ZINC000027901666 561891033 /nfs/dbraw/zinc/89/10/33/561891033.db2.gz PNMJYEZLZCWRFU-OAQYLSRUSA-N 1 0 503.669 2.588 1 30 KFEFRO CCCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000027978157 561891284 /nfs/dbraw/zinc/89/12/84/561891284.db2.gz TVLRVPWUBPULQT-JOCHJYFZSA-N 1 0 516.712 2.645 1 30 KFEFRO CCCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000027978159 561891299 /nfs/dbraw/zinc/89/12/99/561891299.db2.gz TVLRVPWUBPULQT-QFIPXVFZSA-N 1 0 516.712 2.645 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCCc2ccccc21 ZINC000027984472 561892048 /nfs/dbraw/zinc/89/20/48/561892048.db2.gz SGPYKSMSNJYYCA-QFIPXVFZSA-N 1 0 522.675 2.586 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCc2ccccc21 ZINC000027984478 561892041 /nfs/dbraw/zinc/89/20/41/561892041.db2.gz SGPYKSMSNJYYCA-JOCHJYFZSA-N 1 0 522.675 2.586 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCCCCCCC1 ZINC000027986668 561892364 /nfs/dbraw/zinc/89/23/64/561892364.db2.gz WLZXNPXGTBOBMW-QFIPXVFZSA-N 1 0 516.712 2.789 1 30 KFEFRO CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCCCCCC1 ZINC000027986675 561892379 /nfs/dbraw/zinc/89/23/79/561892379.db2.gz WLZXNPXGTBOBMW-JOCHJYFZSA-N 1 0 516.712 2.789 1 30 KFEFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCC[NH3+] ZINC000027999562 561894400 /nfs/dbraw/zinc/89/44/00/561894400.db2.gz NBWOGVRHTNQEQI-GSDHBNRESA-N 1 0 524.662 2.868 1 30 KFEFRO C[C@]12CC[C@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028000340 561894592 /nfs/dbraw/zinc/89/45/92/561894592.db2.gz CJNPQHGAYUCKPH-RFACUBCZSA-N 1 0 556.758 2.957 1 30 KFEFRO C[C@]12CC[C@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028000345 561894538 /nfs/dbraw/zinc/89/45/38/561894538.db2.gz CJNPQHGAYUCKPH-WFQVPWNOSA-N 1 0 556.758 2.957 1 30 KFEFRO C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002438 561894966 /nfs/dbraw/zinc/89/49/66/561894966.db2.gz CJNPQHGAYUCKPH-GMAGDTKFSA-N 1 0 556.758 2.957 1 30 KFEFRO C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1)CS2 ZINC000028002443 561894968 /nfs/dbraw/zinc/89/49/68/561894968.db2.gz CJNPQHGAYUCKPH-MEFYPOPPSA-N 1 0 556.758 2.957 1 30 KFEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCC[NH3+] ZINC000028008220 561896009 /nfs/dbraw/zinc/89/60/09/561896009.db2.gz WQNJRTISYDWGAC-GSDHBNRESA-N 1 0 524.662 2.868 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CS[C@H]2CC[C@@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 ZINC000028011237 561896430 /nfs/dbraw/zinc/89/64/30/561896430.db2.gz UCSDJTLLFYGBFV-SQMWVJLWSA-N 1 0 564.737 2.940 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 ZINC000028011241 561896318 /nfs/dbraw/zinc/89/63/18/561896318.db2.gz UCSDJTLLFYGBFV-ROQCDXFCSA-N 1 0 564.737 2.940 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 ZINC000028011412 561896328 /nfs/dbraw/zinc/89/63/28/561896328.db2.gz UCSDJTLLFYGBFV-WQJYWUQFSA-N 1 0 564.737 2.940 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 ZINC000028011417 561896322 /nfs/dbraw/zinc/89/63/22/561896322.db2.gz UCSDJTLLFYGBFV-ANZJIFDASA-N 1 0 564.737 2.940 1 30 KFEFRO COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3C#N)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028114991 561903641 /nfs/dbraw/zinc/90/36/41/561903641.db2.gz SWCPWEBJMMWDDP-FQEVSTJZSA-N 1 0 521.936 2.582 1 30 KFEFRO Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCC[C@H](NC(N)=[NH2+])C(=O)N2CCCC2)CC1 ZINC000028136887 561906760 /nfs/dbraw/zinc/90/67/60/561906760.db2.gz MUQMPSPWYKTFSI-IBGZPJMESA-N 1 0 549.507 2.937 1 30 KFEFRO Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCNCCC[NH+](C)C)cc1 ZINC000028224873 561907764 /nfs/dbraw/zinc/90/77/64/561907764.db2.gz XDKNQAWYSUZUDU-UHFFFAOYSA-N 1 0 567.506 2.625 1 30 KFEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)NCc1ccccn1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028255247 561911362 /nfs/dbraw/zinc/91/13/62/561911362.db2.gz CLSTYGLCOPWTNA-DEOSSOPVSA-N 1 0 572.691 2.676 1 30 KFEFRO C=C(Br)CNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(N)=[NH2+])n(C)c3)n(C)c2)n(C)c1 ZINC000028261904 561912323 /nfs/dbraw/zinc/91/23/23/561912323.db2.gz SGVUPQOYTGQCPW-UHFFFAOYSA-N 1 0 572.468 2.583 1 30 KFEFRO N#Cc1ccccc1N1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1 ZINC000028334888 561913175 /nfs/dbraw/zinc/91/31/75/561913175.db2.gz JZPAUGWNUBMJNM-QFIPXVFZSA-N 1 0 611.488 2.646 1 30 KFEFRO N#Cc1ccccc1N1CC[NH+](C[C@@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1 ZINC000028334895 561913167 /nfs/dbraw/zinc/91/31/67/561913167.db2.gz JZPAUGWNUBMJNM-JOCHJYFZSA-N 1 0 611.488 2.646 1 30 KFEFRO COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=NCc2cc(C)on2)NC#N)CC1 ZINC000028392248 561922503 /nfs/dbraw/zinc/92/25/03/561922503.db2.gz SQQXZLDWWFORTO-UHFFFAOYSA-N 1 0 547.664 2.939 1 30 KFEFRO CC[NH+](CC)CCNC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CC(C)C)cc1 ZINC000028526209 561931981 /nfs/dbraw/zinc/93/19/81/561931981.db2.gz ATAUVLQKPSWODK-UIOOFZCWSA-N 1 0 508.663 2.829 1 30 KFEFRO CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000028714185 561954763 /nfs/dbraw/zinc/95/47/63/561954763.db2.gz KEJOIZDZCYGNJU-UHFFFAOYSA-N 1 0 525.656 2.610 1 30 KFEFRO C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)[NH2+]CC=C ZINC000028816949 561964465 /nfs/dbraw/zinc/96/44/65/561964465.db2.gz SCIZHLJXWBFITA-CUPIEXAXSA-N 1 0 651.808 2.827 1 30 KFEFRO C=CC[NH2+][C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028816955 561964479 /nfs/dbraw/zinc/96/44/79/561964479.db2.gz PBEKHMJUJBBTHM-YRCZKMHPSA-N 1 0 639.797 2.627 1 30 KFEFRO CCCCS(=O)(=O)C[C@@H](NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 ZINC000028817396 561964772 /nfs/dbraw/zinc/96/47/72/561964772.db2.gz HDSWAYTVBYZPAG-UPRLRBBYSA-N 1 0 622.735 2.929 1 30 KFEFRO CCCCS(=O)(=O)C[C@H](NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 ZINC000028817398 561964793 /nfs/dbraw/zinc/96/47/93/561964793.db2.gz HDSWAYTVBYZPAG-HZFUHODCSA-N 1 0 622.735 2.929 1 30 KFEFRO Cc1cc(C#N)ccc1C[NH2+]C[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C ZINC000028952405 561981995 /nfs/dbraw/zinc/98/19/95/561981995.db2.gz FRNSXNGJDFMFBE-NRFANRHFSA-N 1 0 517.552 2.805 1 30 KFEFRO C=CCNC(=O)C1(N(CCCN2CCOCC2)C(=O)c2cccnc2)CC[NH+](Cc2ccccc2)CC1 ZINC000028953325 561982329 /nfs/dbraw/zinc/98/23/29/561982329.db2.gz HEXYXJASNXEBAG-UHFFFAOYSA-N 1 0 505.663 2.583 1 30 KFEFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC[NH+](C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028979377 561988192 /nfs/dbraw/zinc/98/81/92/561988192.db2.gz GPMYKOGAWSCJCE-AZGAKELHSA-N 1 0 505.619 2.610 1 30 KFEFRO CC[NH+](CC)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000029133974 562003816 /nfs/dbraw/zinc/00/38/16/562003816.db2.gz VEFNHRBALMOEDS-DROVPKGLSA-N 1 0 503.592 2.594 1 30 KFEFRO CC[NH+](CC)CCN(C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000029134172 562003955 /nfs/dbraw/zinc/00/39/55/562003955.db2.gz XLQIJCZSMNRDNB-CFSRXDOHSA-N 1 0 560.688 2.526 1 30 KFEFRO CCN(CC[NH+](CC)CC)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000029134174 562003930 /nfs/dbraw/zinc/00/39/30/562003930.db2.gz NFAZGJGXBSQDSG-XYOXHLLKSA-N 1 0 574.715 2.916 1 30 KFEFRO COC[C@H]1OC(=O)C(C[NH2+]C(C)(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134673 562004242 /nfs/dbraw/zinc/00/42/42/562004242.db2.gz YYEDILUQYWGXJC-VPWWIQQVSA-N 1 0 503.592 2.641 1 30 KFEFRO COC[C@H]1OC(=O)C(C[N@H+](C)C(C)(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134676 562004209 /nfs/dbraw/zinc/00/42/09/562004209.db2.gz YDFVIIKHTIIABF-MNORPUJZSA-N 1 0 517.619 2.983 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000029136045 562004679 /nfs/dbraw/zinc/00/46/79/562004679.db2.gz YOVVYZQRMCTYRU-PLJDCMBSSA-N 1 0 721.928 2.936 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000029136295 562004657 /nfs/dbraw/zinc/00/46/57/562004657.db2.gz NUMKOHVVKQPEDY-PLJDCMBSSA-N 1 0 737.927 2.641 1 30 KFEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000029211010 562005810 /nfs/dbraw/zinc/00/58/10/562005810.db2.gz HTNVOFNARQMQGV-PMERELPUSA-N 1 0 712.862 2.854 1 30 KFEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(NC(N)=[NH2+])n3)C2=O)c1 ZINC000029211016 562005769 /nfs/dbraw/zinc/00/57/69/562005769.db2.gz HTNVOFNARQMQGV-SSEXGKCCSA-N 1 0 712.862 2.854 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CCC[NH+]1CCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029550030 562030810 /nfs/dbraw/zinc/03/08/10/562030810.db2.gz JWEQLXBVUURYJO-OJNHPKAKSA-N 1 0 521.695 2.766 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCC[NH+]1CCCCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029558678 562032635 /nfs/dbraw/zinc/03/26/35/562032635.db2.gz DCTJAQKIKCPWCS-OJNHPKAKSA-N 1 0 521.695 2.766 1 30 KFEFRO CC(C)[C@H](NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000036184942 562050738 /nfs/dbraw/zinc/05/07/38/562050738.db2.gz AMBLQGXYNBBRMT-JLSDUUJJSA-N 1 0 566.526 2.712 1 30 KFEFRO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000036221236 562051429 /nfs/dbraw/zinc/05/14/29/562051429.db2.gz OIFWWNKFALFTTK-IXKJBNIFSA-N 1 0 501.539 2.960 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000039290221 562072979 /nfs/dbraw/zinc/07/29/79/562072979.db2.gz NUMKOHVVKQPEDY-YAFWASLJSA-N 1 0 737.927 2.851 1 30 KFEFRO CC[C@]1(OC(=O)C[n+]2cccc(C(C)=O)c2)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000040391930 562073664 /nfs/dbraw/zinc/07/36/64/562073664.db2.gz XMSIOVLWVCDMDB-LJAQVGFWSA-N 1 0 510.526 2.821 1 30 KFEFRO O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CC[NH+](CCO)CC1 ZINC000040430427 562076863 /nfs/dbraw/zinc/07/68/63/562076863.db2.gz RPWRQYOHVXHGBO-YRZTTZRYSA-N 1 0 512.408 2.569 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OCC[NH+](CC)CC)[C@]12C ZINC000040802435 562079852 /nfs/dbraw/zinc/07/98/52/562079852.db2.gz ARLGBESLCKEWPV-QQYZDZQSSA-N 1 0 509.684 2.886 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OCC[NH+](CC)CC)[C@]12C ZINC000040802439 562079873 /nfs/dbraw/zinc/07/98/73/562079873.db2.gz ARLGBESLCKEWPV-HODWLZJBSA-N 1 0 509.684 2.886 1 30 KFEFRO COCCOc1ccc(N2CC[NH+](CCN(C)c3cc4nc(-c5cccc(C#N)c5)nn4c(N)n3)CC2)cc1 ZINC000040935403 562084995 /nfs/dbraw/zinc/08/49/95/562084995.db2.gz CALAGWXXGJLXKE-UHFFFAOYSA-N 1 0 527.633 2.529 1 30 KFEFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH2+]CCc1ccc(OC)cc1)cnc2C#CC(C)(C)O ZINC000040953225 562086276 /nfs/dbraw/zinc/08/62/76/562086276.db2.gz JHMAEWUXAYBMPA-UHFFFAOYSA-N 1 0 519.606 2.816 1 30 KFEFRO CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000042805252 562089038 /nfs/dbraw/zinc/08/90/38/562089038.db2.gz YNNNGZRXTAOFAM-URLMMPGGSA-N 1 0 576.723 2.807 1 30 KFEFRO COc1ccc(C(=O)OC[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000043322820 562647716 /nfs/dbraw/zinc/64/77/16/562647716.db2.gz DTSMPTXIOQHBJW-OIKPOIBNSA-N 1 0 638.766 2.517 1 30 KFEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)NC(C)(C)C)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000043352326 562647936 /nfs/dbraw/zinc/64/79/36/562647936.db2.gz BOYUWDBJJALBRB-IPCYXAAZSA-P 1 0 628.770 2.627 1 30 KFEFRO CCCCCCCCCCCCCCCCOCCCOC(=O)C1=C[C@H](NC(N)=[NH2+])[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000043393503 562648191 /nfs/dbraw/zinc/64/81/91/562648191.db2.gz GSDQOYBNNKECLO-CAMSERHBSA-N 1 0 614.825 2.771 1 30 KFEFRO CCCCCCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000043439730 562648506 /nfs/dbraw/zinc/64/85/06/562648506.db2.gz SSJYVZUSJAXSMF-OAQYLSRUSA-N 1 0 504.701 2.693 1 30 KFEFRO CCCCCCCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000043439731 562648496 /nfs/dbraw/zinc/64/84/96/562648496.db2.gz SSJYVZUSJAXSMF-NRFANRHFSA-N 1 0 504.701 2.693 1 30 KFEFRO CC(C)[C@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000043523982 562648906 /nfs/dbraw/zinc/64/89/06/562648906.db2.gz AMBLQGXYNBBRMT-WBAXXEDZSA-N 1 0 566.526 2.712 1 30 KFEFRO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCNC(N)=[NH2+])c3Cl)c2n1 ZINC000043524510 562649039 /nfs/dbraw/zinc/64/90/39/562649039.db2.gz WCNOAGVLEPKEGH-UHFFFAOYSA-N 1 0 567.499 2.876 1 30 KFEFRO CCCCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)OC)cc1 ZINC000043939050 562651281 /nfs/dbraw/zinc/65/12/81/562651281.db2.gz OHYVOUPSUUKBEH-FUDKSRODSA-N 1 0 523.696 2.551 1 30 KFEFRO NC(=[NH2+])NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)N=C(N)N)Cc1cccc(c1O)C2 ZINC000044157163 562652497 /nfs/dbraw/zinc/65/24/97/562652497.db2.gz ULSFDSRMHOJSJD-UHFFFAOYSA-N 1 0 608.699 2.815 1 30 KFEFRO C[NH+](C)CCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCC[NH+](C)C)c2ccccc12 ZINC000044247395 562652734 /nfs/dbraw/zinc/65/27/34/562652734.db2.gz DMHIFUNTTXUCRP-YAGSLNJISA-N 1 0 522.748 2.712 1 30 KFEFRO O=C(C[C@H]1C[NH2+][C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1 ZINC000044306488 562653744 /nfs/dbraw/zinc/65/37/44/562653744.db2.gz KMMSPMPORWBMTE-CXXWFMJBSA-N 1 0 593.725 2.705 1 30 KFEFRO O=C(C[C@@H]1C[NH2+][C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1 ZINC000044306493 562653765 /nfs/dbraw/zinc/65/37/65/562653765.db2.gz KMMSPMPORWBMTE-BZTWYALFSA-N 1 0 593.725 2.705 1 30 KFEFRO O=C(C[C@H]1C[NH2+][C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1 ZINC000044306497 562653785 /nfs/dbraw/zinc/65/37/85/562653785.db2.gz KMMSPMPORWBMTE-BRRPBMHLSA-N 1 0 593.725 2.705 1 30 KFEFRO O=C(C[C@@H]1C[NH2+][C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1 ZINC000044306502 562653788 /nfs/dbraw/zinc/65/37/88/562653788.db2.gz KMMSPMPORWBMTE-ZLMHUZRLSA-N 1 0 593.725 2.705 1 30 KFEFRO N#Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1 ZINC000044362207 562655780 /nfs/dbraw/zinc/65/57/80/562655780.db2.gz FHUAGMIMNACXJX-DGPALRBDSA-N 1 0 596.688 2.860 1 30 KFEFRO N#Cc1ccc(C[N@H+]2CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C2)cc1 ZINC000044362215 562655796 /nfs/dbraw/zinc/65/57/96/562655796.db2.gz FHUAGMIMNACXJX-JDXGNMNLSA-N 1 0 596.688 2.860 1 30 KFEFRO C=CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H]([NH3+])Cc1ccc(F)cc1 ZINC000044386506 562655959 /nfs/dbraw/zinc/65/59/59/562655959.db2.gz VAMQVBPONNLIMF-PVHODMMVSA-N 1 0 516.617 2.822 1 30 KFEFRO CC#CCOc1ccc(S(=O)(=O)N(C)c2c(N3CC[NH+](C)CC3)ccc(Br)c2C(=O)NO)cc1 ZINC000044430326 562657467 /nfs/dbraw/zinc/65/74/67/562657467.db2.gz AVPJZTNLOKMJMG-UHFFFAOYSA-N 1 0 551.463 2.547 1 30 KFEFRO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CC[NH+](CCCO)CC1 ZINC000049072609 562664229 /nfs/dbraw/zinc/66/42/29/562664229.db2.gz OSMLKVXABIPDHD-ONUIUJJFSA-N 1 0 507.587 2.986 1 30 KFEFRO Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2CCN(C)CC2)CC1 ZINC000049112117 562664555 /nfs/dbraw/zinc/66/45/55/562664555.db2.gz OZSMHSFVPXRVBD-KQWNVCNZSA-N 1 0 501.587 2.886 1 30 KFEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[NH2+]CC3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049599757 562664975 /nfs/dbraw/zinc/66/49/75/562664975.db2.gz AFECDASYHAGKNV-PQQXIMKTSA-N 1 0 704.917 2.677 1 30 KFEFRO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2CC(O)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049599989 562665012 /nfs/dbraw/zinc/66/50/12/562665012.db2.gz PLTSBEYMHCROKV-JJHAZLPYSA-N 1 0 622.844 2.937 1 30 KFEFRO CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCCC[NH+](C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049694576 562669518 /nfs/dbraw/zinc/66/95/18/562669518.db2.gz XUUIUMCHCSOIJO-GDJJCEENSA-N 1 0 509.688 2.882 1 30 KFEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@H](O)CN2CC[NH2+]CC2)C1 ZINC000049694603 562669551 /nfs/dbraw/zinc/66/95/51/562669551.db2.gz DQZDOMBKCWCMBJ-XMMPIXPASA-N 1 0 588.561 2.841 1 30 KFEFRO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CC[NH2+]CC2)C1 ZINC000049694604 562669533 /nfs/dbraw/zinc/66/95/33/562669533.db2.gz DQZDOMBKCWCMBJ-DEOSSOPVSA-N 1 0 588.561 2.841 1 30 KFEFRO COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@H](O)C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000049694747 562669688 /nfs/dbraw/zinc/66/96/88/562669688.db2.gz SFPOBTDGZXMIHZ-HSZRJFAPSA-N 1 0 577.085 2.624 1 30 KFEFRO COC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@@H](O)C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000049694748 562669704 /nfs/dbraw/zinc/66/97/04/562669704.db2.gz SFPOBTDGZXMIHZ-QHCPKHFHSA-N 1 0 577.085 2.624 1 30 KFEFRO CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC#N ZINC000049694785 562669750 /nfs/dbraw/zinc/66/97/50/562669750.db2.gz LHNHJCMAMFMGRA-VEGWMBEDSA-N 1 0 501.631 2.798 1 30 KFEFRO Cc1cc(C)c2c([nH][nH]c2=NN=C(C#N)C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)[nH+]1 ZINC000049745163 562673740 /nfs/dbraw/zinc/67/37/40/562673740.db2.gz CSYDMWOPVULVRH-JWKWWWPRSA-N 1 0 530.548 2.790 1 30 KFEFRO Cc1cc(C)c2c([nH][nH]c2=NN=C(C#N)C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)[nH+]1 ZINC000049745164 562673688 /nfs/dbraw/zinc/67/36/88/562673688.db2.gz CSYDMWOPVULVRH-ZIFKJBTHSA-N 1 0 530.548 2.790 1 30 KFEFRO Cc1cc(C)c2c([nH][nH]c2=NN=C(C#N)C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)[nH+]1 ZINC000049745166 562673675 /nfs/dbraw/zinc/67/36/75/562673675.db2.gz CSYDMWOPVULVRH-GPVFHKHPSA-N 1 0 530.548 2.790 1 30 KFEFRO Cc1cc(C)c2c([nH][nH]c2=NN=C(C#N)C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)[nH+]1 ZINC000049745168 562673713 /nfs/dbraw/zinc/67/37/13/562673713.db2.gz CSYDMWOPVULVRH-MCCASOKZSA-N 1 0 530.548 2.790 1 30 KFEFRO CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049756655 562675153 /nfs/dbraw/zinc/67/51/53/562675153.db2.gz WWFPWLJYKFCARX-HHANLIQKSA-N 1 0 588.783 2.805 1 30 KFEFRO CCCCCCCCCCCCCCCC(=O)N1[C@@H](C[NH3+])O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)OC(C)(C)C ZINC000049775243 562678992 /nfs/dbraw/zinc/67/89/92/562678992.db2.gz AJGWUKCSGBSLAN-UREGFOCQSA-N 1 0 652.830 2.860 1 30 KFEFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049776384 562679458 /nfs/dbraw/zinc/67/94/58/562679458.db2.gz NSMUITYTUDRYSP-ZWDYZTTJSA-N 1 0 652.800 2.578 1 30 KFEFRO CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049778100 562680920 /nfs/dbraw/zinc/68/09/20/562680920.db2.gz ZIWQLRGTAURFLB-CPCREDONSA-N 1 0 693.894 2.707 1 30 KFEFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCNC(N)=[NH2+] ZINC000049778314 562681209 /nfs/dbraw/zinc/68/12/09/562681209.db2.gz NSMUITYTUDRYSP-ISSPZXTRSA-N 1 0 652.800 2.578 1 30 KFEFRO CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000049780131 562681350 /nfs/dbraw/zinc/68/13/50/562681350.db2.gz CSFXWWKRLXZJDM-CUPIEXAXSA-N 1 0 742.922 2.607 1 30 KFEFRO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[NH3+] ZINC000049780406 562681714 /nfs/dbraw/zinc/68/17/14/562681714.db2.gz MJXYCBRRVKSUTL-CPCREDONSA-N 1 0 693.894 2.707 1 30 KFEFRO CCCCCCCCOc1ccc(NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000049786010 562684255 /nfs/dbraw/zinc/68/42/55/562684255.db2.gz UKYBPVJYNAVBKD-NTGUZRSGSA-N 1 0 671.788 2.871 1 30 KFEFRO CCCCCCCCOc1ccc(NC(=O)[C@H](CCC[NH3+])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 ZINC000049786011 562684231 /nfs/dbraw/zinc/68/42/31/562684231.db2.gz UKYBPVJYNAVBKD-OGXFENKDSA-N 1 0 671.788 2.871 1 30 KFEFRO CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049802105 562685465 /nfs/dbraw/zinc/68/54/65/562685465.db2.gz XHLSNTJLAVJFNI-DONKFSSRSA-N 1 0 602.810 2.977 1 30 KFEFRO CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H]1C ZINC000049803312 562686065 /nfs/dbraw/zinc/68/60/65/562686065.db2.gz AYTFEPLGCVRICQ-AYCKEJKLSA-N 1 0 511.663 2.867 1 30 KFEFRO CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H]1C ZINC000049803313 562686067 /nfs/dbraw/zinc/68/60/67/562686067.db2.gz AYTFEPLGCVRICQ-RIEVBORMSA-N 1 0 511.663 2.867 1 30 KFEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[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 ZINC000049832806 562687232 /nfs/dbraw/zinc/68/72/32/562687232.db2.gz KTKXZWVUGFBTRY-HSGKNRHKSA-N 1 0 704.917 2.805 1 30 KFEFRO C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[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 ZINC000049832811 562687254 /nfs/dbraw/zinc/68/72/54/562687254.db2.gz KTKXZWVUGFBTRY-DOSKPFSBSA-N 1 0 704.917 2.805 1 30 KFEFRO CCCCCCCCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000049877900 562690322 /nfs/dbraw/zinc/69/03/22/562690322.db2.gz DIADOEUKGBTXJB-FEVNIDIWSA-N 1 0 664.870 2.577 1 30 KFEFRO CCCCCCCCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000049877903 562690304 /nfs/dbraw/zinc/69/03/04/562690304.db2.gz DIADOEUKGBTXJB-VWYPKUQYSA-N 1 0 664.870 2.577 1 30 KFEFRO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(=O)N1CC[NH2+]CC1 ZINC000049878419 562690553 /nfs/dbraw/zinc/69/05/53/562690553.db2.gz HREIMJBGVAQVLD-UHFFFAOYSA-N 1 0 541.656 3.525 1 30 KFEFRO C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@](C)(C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 ZINC000049898588 562692658 /nfs/dbraw/zinc/69/26/58/562692658.db2.gz AQUKKIOEQNQABM-OCYBWPFTSA-N 1 0 642.831 2.740 1 30 KFEFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049938376 562695192 /nfs/dbraw/zinc/69/51/92/562695192.db2.gz NSMUITYTUDRYSP-NXVJRICRSA-N 1 0 652.800 2.578 1 30 KFEFRO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCNC(N)=[NH2+])CC4)c3Cl)c2n1 ZINC000049938392 562695237 /nfs/dbraw/zinc/69/52/37/562695237.db2.gz MJEAYKOHKNVCFD-UHFFFAOYSA-N 1 0 636.606 2.904 1 30 KFEFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCNC(N)=[NH2+] ZINC000049942241 562695383 /nfs/dbraw/zinc/69/53/83/562695383.db2.gz NSMUITYTUDRYSP-JDIHBLRXSA-N 1 0 652.800 2.578 1 30 KFEFRO CCCCCCCCOc1ccc(NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000049946931 562695669 /nfs/dbraw/zinc/69/56/69/562695669.db2.gz SEUTUULOHATTJF-SCBTULPTSA-N 1 0 673.804 2.791 1 30 KFEFRO CCCCCCCCOc1ccc(NC(=O)[C@H](CCC[NH3+])NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000049946932 562695663 /nfs/dbraw/zinc/69/56/63/562695663.db2.gz SEUTUULOHATTJF-RKBWKKSBSA-N 1 0 673.804 2.791 1 30 KFEFRO CCCC[N@H+](C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000053214608 562696441 /nfs/dbraw/zinc/69/64/41/562696441.db2.gz RWJMVOYUFSPBIF-BNNBOEQISA-N 1 0 517.619 2.984 1 30 KFEFRO C=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053294551 562697291 /nfs/dbraw/zinc/69/72/91/562697291.db2.gz YJKZSHWCMHPIQM-UVMMSNCQSA-N 1 0 608.805 2.892 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000058513482 562698466 /nfs/dbraw/zinc/69/84/66/562698466.db2.gz NUMKOHVVKQPEDY-VATRIRCNSA-N 1 0 737.927 2.851 1 30 KFEFRO C=CC[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+] ZINC000058575455 562699569 /nfs/dbraw/zinc/69/95/69/562699569.db2.gz MXCJCNWLESDMER-DTXPUJKBSA-N 1 0 598.748 2.655 1 30 KFEFRO NC(=[NH2+])NCCCCCC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000058583561 562700134 /nfs/dbraw/zinc/70/01/34/562700134.db2.gz KRHMGINKZJDJMP-MUUNZHRXSA-N 1 0 628.778 2.580 1 30 KFEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C ZINC000058649382 562701269 /nfs/dbraw/zinc/70/12/69/562701269.db2.gz GOLRXYBFRBKBAG-UHFFFAOYSA-N 1 0 568.600 2.608 1 30 in-vitro KFEFRO COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCNC(N)=[NH2+])[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O ZINC000064251795 562704609 /nfs/dbraw/zinc/70/46/09/562704609.db2.gz GQMNOUHWFNPECB-SRUILXRCSA-N 1 0 585.101 2.866 1 30 KFEFRO COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCNC(N)=[NH2+])[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O ZINC000064251797 562704632 /nfs/dbraw/zinc/70/46/32/562704632.db2.gz GQMNOUHWFNPECB-VNOXJOTMSA-N 1 0 585.101 2.866 1 30 KFEFRO COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCNC(N)=[NH2+])[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O ZINC000064287041 562704677 /nfs/dbraw/zinc/70/46/77/562704677.db2.gz QOLSQLDQCMTXJR-CYWWGENVSA-N 1 0 586.689 2.976 1 30 KFEFRO COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCNC(N)=[NH2+])[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O ZINC000064287043 562704708 /nfs/dbraw/zinc/70/47/08/562704708.db2.gz QOLSQLDQCMTXJR-YFLZBMDASA-N 1 0 586.689 2.976 1 30 KFEFRO COC[C@H]1O[C@@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCNC(N)=[NH2+])[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O ZINC000064415720 562704996 /nfs/dbraw/zinc/70/49/96/562704996.db2.gz AKJBLRLZAFYIJF-SRUILXRCSA-N 1 0 585.101 2.866 1 30 KFEFRO CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCNC(N)=[NH2+] ZINC000064415723 562705009 /nfs/dbraw/zinc/70/50/09/562705009.db2.gz LHTFRLYWIPOFKW-MGDFUXISSA-N 1 0 552.697 2.539 1 30 KFEFRO COC[C@H]1O[C@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCNC(N)=[NH2+])[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O ZINC000064416902 562705089 /nfs/dbraw/zinc/70/50/89/562705089.db2.gz AKJBLRLZAFYIJF-VNOXJOTMSA-N 1 0 585.101 2.866 1 30 KFEFRO CNOC(=O)[C@@H]1CN(c2ncc(C(=O)NC)cc2Cl)CCN1C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000066073769 562709533 /nfs/dbraw/zinc/70/95/33/562709533.db2.gz WRRYTLCILFNRJB-QFIPXVFZSA-N 1 0 535.476 2.581 1 30 KFEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1)c1ccnc2ccccc21 ZINC000066099575 562711084 /nfs/dbraw/zinc/71/10/84/562711084.db2.gz BAEQUNQBNKEPGR-STGGEGKUSA-N 1 0 599.692 2.660 1 30 KFEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1)c1ccnc2ccccc21 ZINC000066113476 562712192 /nfs/dbraw/zinc/71/21/92/562712192.db2.gz BAEQUNQBNKEPGR-MZBXAQSWSA-N 1 0 599.692 2.660 1 30 KFEFRO CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C ZINC000071294545 562716933 /nfs/dbraw/zinc/71/69/33/562716933.db2.gz SUXYGJZMCWKJJI-UHFFFAOYSA-N 1 0 582.627 2.869 1 30 in-vitro KFEFRO Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NCCO)n1C ZINC000071295922 562717369 /nfs/dbraw/zinc/71/73/69/562717369.db2.gz XRDYVAXJJGPOKY-UHFFFAOYSA-N 1 0 582.627 2.869 1 30 KFEFRO CC(=O)N[C@@H](CCCC[NH+]=C(N(C)C)N(C)C)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O ZINC000071334082 562719560 /nfs/dbraw/zinc/71/95/60/562719560.db2.gz BIUFZVOUVMXKMV-ZEQRLZLVSA-N 1 0 624.768 2.894 1 30 KFEFRO 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AEZGYQJTAYFPHB-GULADKOSSA-N 1 0 644.847 2.986 1 30 KFEFRO C=CCO[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@H]1C ZINC000082159937 562741125 /nfs/dbraw/zinc/74/11/25/562741125.db2.gz OUBSYMXKYQNYEO-DPLKQASUSA-N 1 0 629.832 2.725 1 30 KFEFRO CCCCCCCCCCCCCCNCC(=O)OCCSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)OC ZINC000084655485 562747548 /nfs/dbraw/zinc/74/75/48/562747548.db2.gz BOMLJSSZEXSRLD-VXKWHMMOSA-N 1 0 519.749 2.531 1 30 KFEFRO C=C1[C@H](OC(=O)[C@H](O)[C@H](c2ccccc2)[NH+](C)C)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](O)[C@H](O)C(C)=C(C(=O)[C@H]2OC(C)=O)C1(C)C ZINC000085541392 291751681 /nfs/dbraw/zinc/75/16/81/291751681.db2.gz ZTQAAYFFZBTOBV-UOUZRKTBSA-N 1 0 641.758 2.675 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@@H](C4)[C@H](CNC(=[NH2+])NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CC2 ZINC000085626462 565159964 /nfs/dbraw/zinc/15/99/64/565159964.db2.gz ATXFAHWZBZONPY-DMUPTDCESA-N 1 0 629.754 2.579 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626493 291764016 /nfs/dbraw/zinc/76/40/16/291764016.db2.gz VIDRHQYKAFYINJ-XXUFBJKNSA-N 1 0 593.721 2.719 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@H](CCNC(N)=[NH2+])[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626539 560069106 /nfs/dbraw/zinc/06/91/06/560069106.db2.gz NACGHUQXJXLHRW-MVIRIJGBSA-N 1 0 577.678 2.699 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H]([C@H](CNC(N)=[NH2+])Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626544 291764013 /nfs/dbraw/zinc/76/40/13/291764013.db2.gz IEFLYCBPMQFCAR-TWCZQTJCSA-N 1 0 627.738 2.901 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H](C1(CNC(N)=[NH2+])CCCC1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626556 291764014 /nfs/dbraw/zinc/76/40/14/291764014.db2.gz QRUDUAFEDJKRRX-SFPIMLNGSA-N 1 0 591.705 2.603 1 30 biogenic,in-vitro KFEFRO COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@H]1CC[NH+]=C(N)N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626583 560069141 /nfs/dbraw/zinc/06/91/41/560069141.db2.gz ZQKWJZYMCQNCJJ-IHLLOCCUSA-N 1 0 547.652 2.517 1 30 biogenic,in-vitro KFEFRO CCCC[C@@H]1CC[C@](CCc2cc(CN3C[C@H](CCNC(N)=[NH2+])CC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O ZINC000085627509 291758030 /nfs/dbraw/zinc/75/80/30/291758030.db2.gz TUZGJQICSZTZJN-QCKMMZMISA-N 1 0 546.709 2.999 1 30 biogenic,in-vitro KFEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCNC(N)=[NH2+])CC2=O)c(O)c2c1CCCO2)OC(C)=O ZINC000085627519 560068812 /nfs/dbraw/zinc/06/88/12/560068812.db2.gz GFWZGFDDKNHORI-NKKJXINNSA-N 1 0 546.709 2.925 1 30 biogenic,in-vitro KFEFRO CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCNC(N)=[NH2+])CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627534 560068807 /nfs/dbraw/zinc/06/88/07/560068807.db2.gz XXDOPDMXNUDIEY-ACIOBRDBSA-N 1 0 520.671 2.608 1 30 biogenic,in-vitro KFEFRO CC[C@]1(CNC(=[NH2+])NC)C#CC[C@@H](Cc2ccc(O)c(OCCC=O)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628271 291759894 /nfs/dbraw/zinc/75/98/94/291759894.db2.gz BTHURUKJKDWVOE-MKKLIPOPSA-N 1 0 501.624 2.529 1 30 biogenic,in-vitro KFEFRO COc1cc2c(cc1O)[C@H](C[C@H](O)CO)C#C[C@H]([C@H](O)CCCC[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631205 291765011 /nfs/dbraw/zinc/76/50/11/291765011.db2.gz CSHDLRVHLSKZST-AXFFWFIXSA-N 1 0 541.685 2.631 1 30 biogenic,in-vitro KFEFRO COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631241 560068079 /nfs/dbraw/zinc/06/80/79/560068079.db2.gz QHXGCMKWAJSXEU-BHXJOYFGSA-N 1 0 555.712 2.879 1 30 biogenic,in-vitro KFEFRO C[N+](C)(C)CCCOc1c(Br)cc(C/C(=N/[O-])C(=O)NCCc2c[nH+]c(N)[nH]2)cc1Br ZINC000085813504 717137393 /nfs/dbraw/zinc/13/73/93/717137393.db2.gz GESWTAZPAHIWME-UHFFFAOYSA-O 1 0 561.299 2.724 1 30 KFEFRO CN1c2ccccc2S/C1=C\c1cc[n+](CCCC(=O)N[C@@H](CC[S@@+](C)C[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)C(=O)[O-])c2ccccc12 ZINC000095536803 562754189 /nfs/dbraw/zinc/75/41/89/562754189.db2.gz MBGBQZMETSRZSL-RIGYDNRRSA-P 1 0 758.927 2.697 1 30 KFEFRO CN1c2ccccc2S/C1=C\c1cc[n+](CCCC(=O)N[C@@H](CC[S@+](C)C[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)C(=O)[O-])c2ccccc12 ZINC000095536804 562754198 /nfs/dbraw/zinc/75/41/98/562754198.db2.gz MBGBQZMETSRZSL-BZSXIWDESA-P 1 0 758.927 2.697 1 30 KFEFRO CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#CCCCCc1cn(CCCCCC[NH2+][C@@H]4SC[C@H]5NC(=O)N[C@H]45)nn1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000095537387 562754367 /nfs/dbraw/zinc/75/43/67/562754367.db2.gz WWOGGVDTYZTLQE-KYMMXHDYSA-N 1 0 817.421 2.750 1 30 KFEFRO CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#CCCCCc1cn(CCCCCC[NH2+][C@@H]4SC[C@H]5NC(=O)N[C@@H]45)nn1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000095537389 562754379 /nfs/dbraw/zinc/75/43/79/562754379.db2.gz WWOGGVDTYZTLQE-SRRDLFSJSA-N 1 0 817.421 2.750 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2ccccc2Cl)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095542289 562756665 /nfs/dbraw/zinc/75/66/65/562756665.db2.gz UOJGELUULJYMDX-KVGKYVPFSA-N 1 0 748.289 2.789 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2cccc(Cl)c2)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095542610 562756829 /nfs/dbraw/zinc/75/68/29/562756829.db2.gz XAICIXVWSSVFLB-FIVJMQNTSA-N 1 0 748.289 2.789 1 30 KFEFRO NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[NH3+] ZINC000095543875 562757513 /nfs/dbraw/zinc/75/75/13/562757513.db2.gz LTWHRLIKSZPQEL-SKTSAMEXSA-N 1 0 803.962 2.552 1 30 KFEFRO NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[NH3+] ZINC000095543876 562757511 /nfs/dbraw/zinc/75/75/11/562757511.db2.gz LTWHRLIKSZPQEL-RDKKHIPBSA-N 1 0 803.962 2.552 1 30 KFEFRO CO[C@]1(C)C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@@H](/C(C)=N/O)[C@@H](C)[C@H]3O[C@](C)(C[C@H]3C)[C@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O ZINC000095547849 562758932 /nfs/dbraw/zinc/75/89/32/562758932.db2.gz FRVZOHDHSMBYPA-JTGWPUCRSA-N 1 0 672.857 2.951 1 30 KFEFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH2+]Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1 ZINC000095550997 562760290 /nfs/dbraw/zinc/76/02/90/562760290.db2.gz OBZKXYPZHKMZMG-WNRPIQNBSA-N 1 0 799.834 2.794 1 30 KFEFRO Cc1nc(N)sc1CCCNC(=[NH2+])NC(=O)CCCCCCCC(=O)N=C(N)NCCCc1sc(N)nc1C ZINC000095552051 562760534 /nfs/dbraw/zinc/76/05/34/562760534.db2.gz FVDUUTISXASABV-UHFFFAOYSA-N 1 0 578.813 2.748 1 30 KFEFRO C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)C1)c1ccccc1 ZINC000095590014 562775167 /nfs/dbraw/zinc/77/51/67/562775167.db2.gz WPSMFHOVBQABMZ-VWKWMHJASA-N 1 0 650.780 2.835 1 30 KFEFRO C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)C1)c1ccccc1 ZINC000095590609 562775317 /nfs/dbraw/zinc/77/53/17/562775317.db2.gz WPSMFHOVBQABMZ-RJILNQQKSA-N 1 0 650.780 2.835 1 30 KFEFRO CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000095605716 562781656 /nfs/dbraw/zinc/78/16/56/562781656.db2.gz IUPCWCLVECYZRV-LFXUBYOJSA-N 1 0 581.747 2.670 1 30 KFEFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095608687 562783640 /nfs/dbraw/zinc/78/36/40/562783640.db2.gz SQOFWEYFVZRPBW-WJOKGBTCSA-N 1 0 742.888 2.863 1 30 KFEFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(NC(N)=[NH2+])n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095608688 562783654 /nfs/dbraw/zinc/78/36/54/562783654.db2.gz SQOFWEYFVZRPBW-HKBQPEDESA-N 1 0 742.888 2.863 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2ccc(Cl)cc2)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095611916 562785149 /nfs/dbraw/zinc/78/51/49/562785149.db2.gz NQVLOIYDAVSHMU-NIDMRMLBSA-N 1 0 748.289 2.789 1 30 KFEFRO CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095614468 562786617 /nfs/dbraw/zinc/78/66/17/562786617.db2.gz WYJVKNNXBOJBLQ-KFIZHRIMSA-N 1 0 798.006 2.538 1 30 KFEFRO CCCCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095614618 562786765 /nfs/dbraw/zinc/78/67/65/562786765.db2.gz GNUKIGFUVHROSL-CUPIEXAXSA-N 1 0 772.351 2.518 1 30 KFEFRO COCCNC(=O)c1cc2c(c(-c3cccc(C#CC[NH+](C)C)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095665543 562788207 /nfs/dbraw/zinc/78/82/07/562788207.db2.gz VRAUMVGSWNRTLA-KSPMJJNASA-N 1 0 526.703 2.739 1 30 KFEFRO COCCNC(=O)c1cc2c(c(-c3cccc(C#CC[NH+](C)C)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095665544 562788186 /nfs/dbraw/zinc/78/81/86/562788186.db2.gz VRAUMVGSWNRTLA-HYAJJASKSA-N 1 0 526.703 2.739 1 30 KFEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872545 562790111 /nfs/dbraw/zinc/79/01/11/562790111.db2.gz ZULKXFIPSRALQH-PJVIOAIDSA-N 1 0 595.810 2.815 1 30 KFEFRO C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872546 562790084 /nfs/dbraw/zinc/79/00/84/562790084.db2.gz ZULKXFIPSRALQH-VCDCVWTQSA-N 1 0 595.810 2.815 1 30 KFEFRO C=C1[C@H]2C[C@@H]3[C@@H](O)[C@H](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@H](O)[C@@H](c1ccccc1)[NH+](C)C)C3(C)C ZINC000095919256 291751717 /nfs/dbraw/zinc/75/17/17/291751717.db2.gz ZTQAAYFFZBTOBV-AHZNMWAHSA-N 1 0 641.758 2.675 1 30 biogenic,in-vitro KFEFRO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N(c4cccnc4)C4CC[NH2+]CC4)nc3)NC(=O)NC1=O)C2 ZINC000096173669 562791549 /nfs/dbraw/zinc/79/15/49/562791549.db2.gz MMXWWFALWYCHLP-SSEXGKCCSA-N 1 0 551.607 2.801 1 30 KFEFRO CN(CCC[NH+](C)C)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176128 562792087 /nfs/dbraw/zinc/79/20/87/562792087.db2.gz FKGOWQMNOVGCEL-UHFFFAOYSA-N 1 0 545.594 2.682 1 30 KFEFRO C[NH+](C)CCCOc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176132 562792086 /nfs/dbraw/zinc/79/20/86/562792086.db2.gz SMROHPKCGBOCMQ-UHFFFAOYSA-N 1 0 532.551 2.625 1 30 KFEFRO C[NH+](C)CCSc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176133 562792088 /nfs/dbraw/zinc/79/20/88/562792088.db2.gz BYRJYORSUHLTSN-UHFFFAOYSA-N 1 0 534.592 2.948 1 30 KFEFRO C[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176134 562792099 /nfs/dbraw/zinc/79/20/99/562792099.db2.gz TYNNMYVYIJHKAW-UHFFFAOYSA-N 1 0 543.578 2.801 1 30 KFEFRO C[N@@H+]1CCC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176135 562792095 /nfs/dbraw/zinc/79/20/95/562792095.db2.gz YUCJYTFPJFQSPI-NRFANRHFSA-N 1 0 543.578 2.801 1 30 KFEFRO CN(c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1)C1CC[NH+](C)CC1 ZINC000096176142 562792090 /nfs/dbraw/zinc/79/20/90/562792090.db2.gz VCLQCNCMGZMZQJ-UHFFFAOYSA-N 1 0 557.605 2.825 1 30 KFEFRO C[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5ccccc5)c4=O)cc3n2)CC1 ZINC000096176145 562792144 /nfs/dbraw/zinc/79/21/44/562792144.db2.gz QCEZCJMKWBESAX-MUUNZHRXSA-N 1 0 536.636 2.661 1 30 KFEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176149 562792102 /nfs/dbraw/zinc/79/21/02/562792102.db2.gz AVUYSIVKLPGQBS-UHFFFAOYSA-N 1 0 587.631 2.817 1 30 KFEFRO C[NH+]1CCC(Oc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176150 562792146 /nfs/dbraw/zinc/79/21/46/562792146.db2.gz KMAPURUYUJOBPN-UHFFFAOYSA-N 1 0 544.562 2.768 1 30 KFEFRO C[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176152 562792153 /nfs/dbraw/zinc/79/21/53/562792153.db2.gz WHLOIBZHGUNHRA-NDEPHWFRSA-N 1 0 572.616 2.939 1 30 KFEFRO [NH3+][C@@H]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176155 562792134 /nfs/dbraw/zinc/79/21/34/562792134.db2.gz GHFJRJZRAMWRAO-UXHICEINSA-N 1 0 529.551 2.586 1 30 KFEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176159 562792104 /nfs/dbraw/zinc/79/21/04/562792104.db2.gz TXYVBNGYRKLKNW-PMERELPUSA-N 1 0 616.669 2.956 1 30 KFEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4ccnn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176163 562792127 /nfs/dbraw/zinc/79/21/27/562792127.db2.gz UALBCKCLOWXUGT-UHFFFAOYSA-N 1 0 587.631 2.817 1 30 KFEFRO COCC[NH+]1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cccc(F)c5)c4=O)cc3n2)CC1 ZINC000096176165 562792119 /nfs/dbraw/zinc/79/21/19/562792119.db2.gz XWLIJUSZGAVOGX-SSEXGKCCSA-N 1 0 598.679 2.817 1 30 KFEFRO O=C(NCC#Cc1ccc2ncc(CC3CC[NH2+]CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176174 562792155 /nfs/dbraw/zinc/79/21/55/562792155.db2.gz GMKGCRHMCIORDY-UHFFFAOYSA-N 1 0 528.563 2.837 1 30 KFEFRO C[NH+](C)CCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176205 562792201 /nfs/dbraw/zinc/79/22/01/562792201.db2.gz ZLMZLOZGGKYOFF-UHFFFAOYSA-N 1 0 517.536 2.840 1 30 KFEFRO CN1CC[NH+](CCCOc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176206 562792178 /nfs/dbraw/zinc/79/21/78/562792178.db2.gz OGJLDALPPVOBLN-UHFFFAOYSA-N 1 0 586.643 2.916 1 30 KFEFRO C[NH+](C)C[C@H](O)COc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176211 562792171 /nfs/dbraw/zinc/79/21/71/562792171.db2.gz WRSYTVRSPNFZAU-QFIPXVFZSA-N 1 0 546.574 2.806 1 30 KFEFRO C[N@@H+]1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176212 562792166 /nfs/dbraw/zinc/79/21/66/562792166.db2.gz XTTCXGIDKKGNDW-NRFANRHFSA-N 1 0 529.547 2.982 1 30 KFEFRO O=C(NCC#Cc1ccc2nccc(OC[C@H]3CC[NH2+]C3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176228 562792271 /nfs/dbraw/zinc/79/22/71/562792271.db2.gz ZRMWERAAUQKVKS-NRFANRHFSA-N 1 0 529.547 2.888 1 30 KFEFRO C[NH2+]CCCN(C)c1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176285 562792280 /nfs/dbraw/zinc/79/22/80/562792280.db2.gz LNWZJVSUDLKXEQ-UHFFFAOYSA-N 1 0 530.579 2.945 1 30 KFEFRO O=C(NCC#Cc1ccc2ncnc(C3=CC[NH2+]CC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176324 562792331 /nfs/dbraw/zinc/79/23/31/562792331.db2.gz BGBKYYGEUMXMMF-UHFFFAOYSA-N 1 0 512.520 2.671 1 30 KFEFRO C[NH+](C)CCCNC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176325 562792326 /nfs/dbraw/zinc/79/23/26/562792326.db2.gz MLTGBTLALOAPTR-UHFFFAOYSA-N 1 0 558.589 2.581 1 30 KFEFRO C[NH+]1CCC(NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176329 562792345 /nfs/dbraw/zinc/79/23/45/562792345.db2.gz RMXMYRNLCBTBJC-UHFFFAOYSA-N 1 0 570.600 2.724 1 30 KFEFRO CN(CCC[NH+](C)C)C(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176333 562792347 /nfs/dbraw/zinc/79/23/47/562792347.db2.gz LYPVVCSJICRCBT-UHFFFAOYSA-N 1 0 572.616 2.923 1 30 KFEFRO C[N@@H+]1CCC[C@@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000096176334 562792334 /nfs/dbraw/zinc/79/23/34/562792334.db2.gz WMNFQSASTFRMSE-XMMPIXPASA-N 1 0 570.600 2.724 1 30 KFEFRO NC(=O)NCc1ccc(CNC(=O)[C@@H](CCCNC(N)=NC(=O)NCCCCCC[NH3+])NC(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000096286248 562796099 /nfs/dbraw/zinc/79/60/99/562796099.db2.gz RISLNYRMASLQNS-SSEXGKCCSA-N 1 0 671.847 2.701 1 30 KFEFRO CC(=O)NCCC[N@@H+](C)CCCNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000096307580 562796350 /nfs/dbraw/zinc/79/63/50/562796350.db2.gz LGPMLEYFPBDEAP-QXZCLTAKSA-N 1 0 680.953 2.949 1 30 KFEFRO CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1 ZINC000096902049 562797217 /nfs/dbraw/zinc/79/72/17/562797217.db2.gz HIWMYVROVBOWJA-YYWDGOAHSA-N 1 0 665.877 2.803 1 30 KFEFRO N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)C[NH2+]CC2 ZINC000096913668 562800375 /nfs/dbraw/zinc/80/03/75/562800375.db2.gz JHIRSVBCNOGRFC-UHFFFAOYSA-N 1 0 501.417 2.845 1 30 KFEFRO CCN(CCC[NH+](C)C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000100401857 562806947 /nfs/dbraw/zinc/80/69/47/562806947.db2.gz HHHBMPPLMLWBCJ-CFSRXDOHSA-N 1 0 560.688 2.526 1 30 KFEFRO [NH3+][C@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000100634537 562807174 /nfs/dbraw/zinc/80/71/74/562807174.db2.gz QKQAXRDHBACXNP-MEMLXQNLSA-N 1 0 543.578 2.976 1 30 KFEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=CC(=O)C1=CC[NH2+]C1)CCC(N)=O ZINC000100851064 562808239 /nfs/dbraw/zinc/80/82/39/562808239.db2.gz DCBQSADLTPPXPO-AMMNUNQZSA-N 1 0 617.747 2.664 1 30 KFEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=CC(=O)C1=CC[NH2+]C1)CCC(N)=O ZINC000100851066 562808273 /nfs/dbraw/zinc/80/82/73/562808273.db2.gz DCBQSADLTPPXPO-WQSRTFPVSA-N 1 0 617.747 2.664 1 30 KFEFRO C=CC[N+]1=C(N=c2sc3cc(Cl)ccc3n2C)SC(=c2sc(=C3SCCN3C)c(=O)n2CC)C1=O ZINC000101053301 562808939 /nfs/dbraw/zinc/80/89/39/562808939.db2.gz YSCOQRDUEBXFJL-TVFOVUEISA-N 1 0 565.191 2.924 1 30 KFEFRO CCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000101110349 562809296 /nfs/dbraw/zinc/80/92/96/562809296.db2.gz DUIPPPAQSCDKSG-AATRIKPKSA-N 1 0 515.517 2.741 1 30 KFEFRO CCn1c(=O)c(=C2SCCN2C)sc1=C1SC(N=c2sc3cc(Cl)ccc3n2C)=[N+](CC)C1=O ZINC000101393111 562810519 /nfs/dbraw/zinc/81/05/19/562810519.db2.gz KRLPLKHWXCHZTI-IBPVTIBFSA-N 1 0 553.180 2.758 1 30 KFEFRO C=CC[NH2+][C@@H]1[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC2=CC(=O)C(NC)=C(C[C@@H](C)C[C@@H]1OC)C2=O ZINC000101505279 562811083 /nfs/dbraw/zinc/81/10/83/562811083.db2.gz PXTHPOSHGUWCRC-DLGNDJECSA-N 1 0 598.741 2.765 1 30 KFEFRO CCn1c(=O)c(=C2C=CC=CN2C)sc1=C1SC(N=c2sc3cc(F)ccc3n2C)=[N+](CC)C1=O ZINC000102119360 562812669 /nfs/dbraw/zinc/81/26/69/562812669.db2.gz YWIMNWRLQSKGEQ-ZTWBIXGRSA-N 1 0 528.680 2.623 1 30 KFEFRO CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](OC(=O)CCC[NH3+])[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000102973238 562813790 /nfs/dbraw/zinc/81/37/90/562813790.db2.gz FFWYAQWELUSEKA-UQCRSDCLSA-N 1 0 645.750 2.698 1 30 KFEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCNC(=O)c1cnccn1 ZINC000103278222 562823319 /nfs/dbraw/zinc/82/33/19/562823319.db2.gz QNSUTEZULRGESR-HSQDXKERSA-O 1 0 522.670 2.702 1 30 KFEFRO CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C1=[NH+]CCN1)[C@H]2c1ccc(F)cc1 ZINC000103280708 562823497 /nfs/dbraw/zinc/82/34/97/562823497.db2.gz HAEIIAKEJBRORS-NRFANRHFSA-N 1 0 509.607 2.892 1 30 KFEFRO CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C1=[NH+]CCN1)[C@@H]2c1ccc(F)cc1 ZINC000103280711 562823509 /nfs/dbraw/zinc/82/35/09/562823509.db2.gz HAEIIAKEJBRORS-OAQYLSRUSA-N 1 0 509.607 2.892 1 30 KFEFRO CCCC[C@H](O)CCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])Cc1ccc(=O)[nH]c1 ZINC000103563455 560051573 /nfs/dbraw/zinc/05/15/73/560051573.db2.gz RAQPMXPTHZJNJJ-SUWNSBFXSA-N 1 0 512.655 2.700 1 30 biogenic,in-vitro KFEFRO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@@H+](C)[C@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000113243188 562826417 /nfs/dbraw/zinc/82/64/17/562826417.db2.gz PISLVTVZMHAKFK-JMYLCKOWSA-N 1 0 541.685 2.522 1 30 KFEFRO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@@H+](C)[C@@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000113243190 562826390 /nfs/dbraw/zinc/82/63/90/562826390.db2.gz PISLVTVZMHAKFK-BVIOLJJUSA-N 1 0 541.685 2.522 1 30 KFEFRO C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccc(C#N)cn4)n[nH]c3C2(C)C)[C@@H](C)C[N@@H+]1CC1CCOCC1 ZINC000114182660 562827837 /nfs/dbraw/zinc/82/78/37/562827837.db2.gz LJQVTEDWNZBUJS-MSOLQXFVSA-N 1 0 520.638 2.921 1 30 KFEFRO O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CC[NH2+]C3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000118080381 562830091 /nfs/dbraw/zinc/83/00/91/562830091.db2.gz ZRMWERAAUQKVKS-OAQYLSRUSA-N 1 0 529.547 2.888 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)CN1C/C=C/[C@@H]([NH3+])CS ZINC000139287532 562832424 /nfs/dbraw/zinc/83/24/24/562832424.db2.gz AJMJZQOMQSQWHF-ZFZGKLBJSA-N 1 0 517.717 2.886 1 30 KFEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H]([NH3+])CS ZINC000139288668 562832443 /nfs/dbraw/zinc/83/24/43/562832443.db2.gz USRNYXGTWZNTLS-ZFZGKLBJSA-N 1 0 521.749 2.611 1 30 KFEFRO CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)CN1C/C=C\[C@@H]([NH3+])CS)C(=O)[O-] ZINC000139290519 581100620 /nfs/dbraw/zinc/10/06/20/581100620.db2.gz ZPEYKBWNEFULMN-MGKSKPROSA-N 1 0 503.690 2.797 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC3=[NH+]CCCNC3=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000139605907 562832680 /nfs/dbraw/zinc/83/26/80/562832680.db2.gz ADZJVFOKMMVPKF-ZOMYCCNSSA-N 1 0 584.714 2.627 1 30 KFEFRO COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CC[NH+](C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2 ZINC000143351099 562834954 /nfs/dbraw/zinc/83/49/54/562834954.db2.gz LQBOVZZQRYSXMM-JGCGQSQUSA-N 1 0 573.669 2.870 1 30 KFEFRO COc1ccc2c(c1F)C(=O)N(C[C@]1(C#Cc3ccc(CN4CC[NH+](C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2 ZINC000143378677 562834977 /nfs/dbraw/zinc/83/49/77/562834977.db2.gz LQBOVZZQRYSXMM-YTTGMZPUSA-N 1 0 573.669 2.870 1 30 KFEFRO CC[NH+]1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3)n2)CC1 ZINC000143429188 562835049 /nfs/dbraw/zinc/83/50/49/562835049.db2.gz ZPAIQTBIQOULME-JGCGQSQUSA-N 1 0 582.636 2.624 1 30 KFEFRO CC[NH+]1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3F)n2)CC1 ZINC000143429381 562835008 /nfs/dbraw/zinc/83/50/08/562835008.db2.gz HUPOKPFSIDAEKF-JGCGQSQUSA-N 1 0 600.626 2.763 1 30 KFEFRO C[NH+](C)CCCOc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144968241 562836694 /nfs/dbraw/zinc/83/66/94/562836694.db2.gz MFBWHMJOEBEUCQ-UHFFFAOYSA-N 1 0 532.551 2.625 1 30 KFEFRO C[N@@H+]1CCC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144970772 562836767 /nfs/dbraw/zinc/83/67/67/562836767.db2.gz YUCJYTFPJFQSPI-OAQYLSRUSA-N 1 0 543.578 2.801 1 30 KFEFRO [NH3+][C@H]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000144971171 562836757 /nfs/dbraw/zinc/83/67/57/562836757.db2.gz QKQAXRDHBACXNP-OYRHEFFESA-N 1 0 543.578 2.976 1 30 KFEFRO [NH3+][C@H]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971513 562836726 /nfs/dbraw/zinc/83/67/26/562836726.db2.gz GHFJRJZRAMWRAO-PMACEKPBSA-N 1 0 529.551 2.586 1 30 KFEFRO [NH3+][C@@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971730 562836723 /nfs/dbraw/zinc/83/67/23/562836723.db2.gz GHFJRJZRAMWRAO-WOJBJXKFSA-N 1 0 529.551 2.586 1 30 KFEFRO [NH3+][C@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971946 562836774 /nfs/dbraw/zinc/83/67/74/562836774.db2.gz GHFJRJZRAMWRAO-VQTJNVASSA-N 1 0 529.551 2.586 1 30 KFEFRO C[NH+](C)C[C@@H](O)COc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144974921 562836735 /nfs/dbraw/zinc/83/67/35/562836735.db2.gz WRSYTVRSPNFZAU-JOCHJYFZSA-N 1 0 546.574 2.806 1 30 KFEFRO C[N@@H+]1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144975161 562836761 /nfs/dbraw/zinc/83/67/61/562836761.db2.gz XTTCXGIDKKGNDW-OAQYLSRUSA-N 1 0 529.547 2.982 1 30 KFEFRO C[N@@H+]1CCC[C@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000144983729 562836829 /nfs/dbraw/zinc/83/68/29/562836829.db2.gz WMNFQSASTFRMSE-DEOSSOPVSA-N 1 0 570.600 2.724 1 30 KFEFRO CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC[NH3+])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148252098 562840732 /nfs/dbraw/zinc/84/07/32/562840732.db2.gz VPFYIZZLGDUSCA-UHFFFAOYSA-N 1 0 508.001 2.592 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(C[NH+](C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148382813 562841221 /nfs/dbraw/zinc/84/12/21/562841221.db2.gz XNYPDVUFXLGHQZ-UHFFFAOYSA-N 1 0 502.594 2.751 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCN(CC[NH+](C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148498465 562841430 /nfs/dbraw/zinc/84/14/30/562841430.db2.gz MEIRSQCXMATFDN-UHFFFAOYSA-N 1 0 515.637 2.850 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCN(CC[NH+](C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148535367 562841473 /nfs/dbraw/zinc/84/14/73/562841473.db2.gz NEXHHLCHLBHYEX-UHFFFAOYSA-N 1 0 501.610 2.542 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148693768 562841654 /nfs/dbraw/zinc/84/16/54/562841654.db2.gz VONFXXSSJFKPNK-UHFFFAOYSA-N 1 0 513.621 2.730 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)C[NH2+]CCO4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148694726 562841685 /nfs/dbraw/zinc/84/16/85/562841685.db2.gz ZYZDBOVXNVZYNJ-UHFFFAOYSA-N 1 0 500.578 2.817 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148757419 562841778 /nfs/dbraw/zinc/84/17/78/562841778.db2.gz CSYCUFPOSGBKQW-UHFFFAOYSA-N 1 0 539.684 2.944 1 30 KFEFRO O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CC[NH2+]C4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000149581000 562842691 /nfs/dbraw/zinc/84/26/91/562842691.db2.gz ZUPGNEJFXYMPCS-FQEVSTJZSA-N 1 0 539.546 2.784 1 30 KFEFRO CO[C@@H]1[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@@H]1OC)C2=O ZINC000150531147 562843802 /nfs/dbraw/zinc/84/38/02/562843802.db2.gz XASSVJXRYGMCHN-BAVALTNYSA-N 1 0 630.783 2.567 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN4CC[NH+](C)CC4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150542945 562844286 /nfs/dbraw/zinc/84/42/86/562844286.db2.gz KUGLEUZHXUCTBM-CYBKUVEASA-N 1 0 761.917 2.939 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150551438 562844602 /nfs/dbraw/zinc/84/46/02/562844602.db2.gz VSTRGANTIHHZQP-QIOGQYACSA-N 1 0 679.806 2.776 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCC[NH3+])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150589162 562846080 /nfs/dbraw/zinc/84/60/80/562846080.db2.gz FFWYAQWELUSEKA-JALNXESSSA-N 1 0 645.750 2.698 1 30 KFEFRO C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](OC(=O)CCC[NH3+])[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O ZINC000150593209 562846370 /nfs/dbraw/zinc/84/63/70/562846370.db2.gz YYAMDWWSIMFXGZ-CAQRCHCXSA-N 1 0 670.804 2.827 1 30 KFEFRO Nc1[nH]c([C@@]2(C=CCNC(=O)c3cc(Br)c(Br)[nH]3)NC(=[NH2+])N=C2NCCS(=O)(=O)[O-])c(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000150617587 562848837 /nfs/dbraw/zinc/84/88/37/562848837.db2.gz YKINYXUSZLKEHU-LNCKGOFISA-N 1 0 899.219 2.527 1 30 KFEFRO Nc1[nH]c([C@]2(C=CCNC(=O)c3cc(Br)c(Br)[nH]3)NC(=[NH2+])N=C2NCCS(=O)(=O)[O-])c(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000150617590 562848835 /nfs/dbraw/zinc/84/88/35/562848835.db2.gz YKINYXUSZLKEHU-DGUIPAAWSA-N 1 0 899.219 2.527 1 30 KFEFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000162722311 562849263 /nfs/dbraw/zinc/84/92/63/562849263.db2.gz YOVVYZQRMCTYRU-VATRIRCNSA-N 1 0 721.928 2.936 1 30 KFEFRO CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CC[NH2+]CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167472849 562850892 /nfs/dbraw/zinc/85/08/92/562850892.db2.gz SMWMHTDCXURNHT-UHFFFAOYSA-N 1 0 500.578 2.817 1 30 KFEFRO Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H]([NH3+])C4)n(Cc4ccccc4C#N)c3C2=O)nc2ccccc12 ZINC000168367477 562851334 /nfs/dbraw/zinc/85/13/34/562851334.db2.gz DSAKKFXFAOKZAC-JOCHJYFZSA-N 1 0 546.639 2.814 1 30 KFEFRO CCCc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc4n3C)C2=O)cc1 ZINC000169306938 562853665 /nfs/dbraw/zinc/85/36/65/562853665.db2.gz TWDYFGPKBAIZRB-FQEVSTJZSA-N 1 0 516.606 2.641 1 30 KFEFRO Cn1c(CN2C(=O)CN(c3ccc(OCc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc21 ZINC000169306956 562853676 /nfs/dbraw/zinc/85/36/76/562853676.db2.gz OYYRMXSYCBELQQ-QFIPXVFZSA-N 1 0 581.637 2.662 1 30 KFEFRO Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc21 ZINC000169306960 562853677 /nfs/dbraw/zinc/85/36/77/562853677.db2.gz IPBNNPJVBLKLFO-FQEVSTJZSA-N 1 0 609.647 2.579 1 30 KFEFRO Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)c(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc21 ZINC000169306961 562853678 /nfs/dbraw/zinc/85/36/78/562853678.db2.gz ZLMROGSLYUZRSG-FQEVSTJZSA-N 1 0 609.647 2.579 1 30 KFEFRO Cn1c(CN2CC(=O)N(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc21 ZINC000169308027 562854023 /nfs/dbraw/zinc/85/40/23/562854023.db2.gz LQTYLIHKDZLCLN-QFIPXVFZSA-N 1 0 580.649 2.887 1 30 KFEFRO COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(CCCOc1ccccc1)NCC[NH+]1CCCCC1)C2=O ZINC000169310910 562855002 /nfs/dbraw/zinc/85/50/02/562855002.db2.gz ARBQFHVYGPHKOQ-PFOIOXRGSA-N 1 0 527.662 2.901 1 30 KFEFRO CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#CCCCCc1cn(CCCCCC[NH2+][C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O ZINC000169311956 562855241 /nfs/dbraw/zinc/85/52/41/562855241.db2.gz WWOGGVDTYZTLQE-IKGXQIGWSA-N 1 0 817.421 2.750 1 30 KFEFRO CC(=O)N(C(=O)C=Cc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000169319544 562856239 /nfs/dbraw/zinc/85/62/39/562856239.db2.gz GTVYHJFWXCGMCR-UUMRZIGESA-N 1 0 805.352 2.761 1 30 KFEFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 ZINC000169320167 562856378 /nfs/dbraw/zinc/85/63/78/562856378.db2.gz NUMKOHVVKQPEDY-IMKBVMFZSA-N 1 0 737.927 2.851 1 30 KFEFRO CC(=O)O[C@H]1[C@H]([C@@H]2C[N@H+](C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C ZINC000169322660 562856844 /nfs/dbraw/zinc/85/68/44/562856844.db2.gz VSINLEFDBQVHCV-LKDNZLMFSA-N 1 0 522.642 2.981 1 30 KFEFRO CC(=O)O[C@H]1[C@H]([C@H]2C[N@H+](C)CCN(C)C2=O)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C ZINC000169322662 562856825 /nfs/dbraw/zinc/85/68/25/562856825.db2.gz VSINLEFDBQVHCV-HTMQSIMBSA-N 1 0 522.642 2.981 1 30 KFEFRO CNOC(=O)[C@H]1CN(c2ncc(C(=O)NC)cc2Cl)CCN1C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000169344112 562861305 /nfs/dbraw/zinc/86/13/05/562861305.db2.gz WRRYTLCILFNRJB-JOCHJYFZSA-N 1 0 535.476 2.581 1 30 KFEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CN(C)C1CCCCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169368998 562864650 /nfs/dbraw/zinc/86/46/50/562864650.db2.gz WTTVMJJCZAOUPA-OJNHPKAKSA-N 1 0 521.695 2.765 1 30 KFEFRO Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(NCCC[NH+](C)C)nc12 ZINC000169687926 562865107 /nfs/dbraw/zinc/86/51/07/562865107.db2.gz ILEBCEXIUDXADY-UHFFFAOYSA-N 1 0 545.594 2.967 1 30 KFEFRO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2 ZINC000169694529 562865360 /nfs/dbraw/zinc/86/53/60/562865360.db2.gz HFEYUSKLTLXTLZ-GMCHKSTQSA-N 1 0 584.677 2.996 1 30 KFEFRO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2 ZINC000169694530 562865387 /nfs/dbraw/zinc/86/53/87/562865387.db2.gz HFEYUSKLTLXTLZ-AKGWNBJDSA-N 1 0 584.677 2.996 1 30 KFEFRO Nc1sc(-c2cc(F)ccc2F)nc1C(=O)N[C@@H](C=[NH2+])/C(=N/CC(F)F)N1CCC[C@@H](O)CC1 ZINC000169699287 562867553 /nfs/dbraw/zinc/86/75/53/562867553.db2.gz YKCUWRKFCXWUIE-PVFFNKSZSA-N 1 0 500.522 2.929 1 30 KFEFRO C[NH+]1CCC(C(=O)N2CC(C#Cc3ccc4c(c3)occ(-c3ccc(NS(C)(=O)=O)cc3)c4=O)C2)CC1 ZINC000169700865 562867743 /nfs/dbraw/zinc/86/77/43/562867743.db2.gz MKWBEEPCDNQVAN-UHFFFAOYSA-N 1 0 519.623 2.983 1 30 KFEFRO N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)C[NH2+]C2)CC1 ZINC000169705915 562869802 /nfs/dbraw/zinc/86/98/02/562869802.db2.gz CJBQZTNGRANTLJ-MJGOQNOKSA-N 1 0 646.475 2.786 1 30 KFEFRO N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Br)cn3)C[NH2+]C2)CC1 ZINC000169705916 562869797 /nfs/dbraw/zinc/86/97/97/562869797.db2.gz DDBLZAUTWNNHGW-MJGOQNOKSA-N 1 0 690.926 2.895 1 30 KFEFRO N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)C[NH2+]C2)CC1 ZINC000169705924 562869776 /nfs/dbraw/zinc/86/97/76/562869776.db2.gz BUSQURRJWVUSJG-APWZRJJASA-N 1 0 664.465 2.925 1 30 KFEFRO C[NH+](C)CCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710209 562870535 /nfs/dbraw/zinc/87/05/35/562870535.db2.gz XBKBRXMUVBFEOY-UHFFFAOYSA-N 1 0 541.562 2.811 1 30 KFEFRO O=C(NCC#Cc1ccc2ncc3ncn([C@@H]4CC[NH2+]C4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710215 562870545 /nfs/dbraw/zinc/87/05/45/562870545.db2.gz ZUPGNEJFXYMPCS-HXUWFJFHSA-N 1 0 539.546 2.784 1 30 KFEFRO O=C(NCC#Cc1ccc2ncc3ncn([C@@H]4CC[NH2+]C4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000169710250 562870546 /nfs/dbraw/zinc/87/05/46/562870546.db2.gz LPACSMJBOGTHAB-QDPGVEIFSA-N 1 0 532.604 2.644 1 30 KFEFRO O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CC[NH2+]C4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000169710251 562870580 /nfs/dbraw/zinc/87/05/80/562870580.db2.gz LPACSMJBOGTHAB-NEKDWFFYSA-N 1 0 532.604 2.644 1 30 KFEFRO Cn1c(CC[NH+](C)C)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710295 562870585 /nfs/dbraw/zinc/87/05/85/562870585.db2.gz JUEORSSBWVMLPJ-UHFFFAOYSA-N 1 0 555.589 2.890 1 30 KFEFRO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC([NH2+][C@@H]5CCS(=O)(=O)C5)CC4)c3Cl)nn12 ZINC000169711904 562871170 /nfs/dbraw/zinc/87/11/70/562871170.db2.gz DROFWYLISLWWDT-GOSISDBHSA-N 1 0 567.079 2.584 1 30 KFEFRO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCC([NH2+][C@H]5CCS(=O)(=O)C5)CC4)c3Cl)nn12 ZINC000169711905 562871183 /nfs/dbraw/zinc/87/11/83/562871183.db2.gz DROFWYLISLWWDT-SFHVURJKSA-N 1 0 567.079 2.584 1 30 KFEFRO C#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)OC)[C@H](O)C4)c3Cl)nn12 ZINC000169711948 562871206 /nfs/dbraw/zinc/87/12/06/562871206.db2.gz RKAFZEOLMPAXTF-CZUORRHYSA-N 1 0 510.946 2.671 1 30 KFEFRO C#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@H](NC(=O)OC)[C@@H](O)C4)c3Cl)nn12 ZINC000169711949 562871212 /nfs/dbraw/zinc/87/12/12/562871212.db2.gz RKAFZEOLMPAXTF-BBRMVZONSA-N 1 0 510.946 2.671 1 30 KFEFRO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCN5CC[NH+](C)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217551871 562877581 /nfs/dbraw/zinc/87/75/81/562877581.db2.gz CXGXIWKKJJULSE-UWXQCODUSA-N 1 0 775.955 2.988 1 30 KFEFRO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN5CC[NH+](C)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217578990 562877617 /nfs/dbraw/zinc/87/76/17/562877617.db2.gz WXJJFQFWJXJCNS-UWXQCODUSA-N 1 0 775.955 2.940 1 30 KFEFRO Cc1nc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1 ZINC000218748073 562877938 /nfs/dbraw/zinc/87/79/38/562877938.db2.gz BUHJKKCXOJSBED-URORMMCBSA-N 1 0 715.687 2.511 1 30 KFEFRO Cc1nc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1 ZINC000218763856 562877954 /nfs/dbraw/zinc/87/79/54/562877954.db2.gz MQVOHOLFYOMTFN-HVCNVCAESA-N 1 0 721.716 2.572 1 30 KFEFRO COCCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 ZINC000219301259 562878062 /nfs/dbraw/zinc/87/80/62/562878062.db2.gz NMBMMMBGRONBTI-VBZBYZBJSA-N 1 0 539.677 2.650 1 30 KFEFRO CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1 ZINC000219315409 562878073 /nfs/dbraw/zinc/87/80/73/562878073.db2.gz LFMQCYRRSBXTCL-LAOBSVPGSA-N 1 0 539.677 2.510 1 30 KFEFRO CC(=O)N1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 ZINC000220820443 562878681 /nfs/dbraw/zinc/87/86/81/562878681.db2.gz LJOIAAPUDIPGIQ-RBODFLQRSA-N 1 0 523.634 2.550 1 30 KFEFRO N#C[C@H](Cc1ccc(-c2cc(C(=O)N3CCn4nccc4C3)co2)cc1F)NC(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2 ZINC000220831550 562878653 /nfs/dbraw/zinc/87/86/53/562878653.db2.gz OZZMJNAGINALHX-HOSCZWGSSA-N 1 0 502.550 2.630 1 30 KFEFRO COc1cc(C#Cc2cn([C@H]3CCN(C(=O)/C=C/C[NH+]4CCCC4)C3)c3ncnc(N)c23)cc(OC)c1 ZINC000222803668 562879969 /nfs/dbraw/zinc/87/99/69/562879969.db2.gz UIEGAUJNKDZZQN-BDNZGDGKSA-N 1 0 500.603 2.856 1 30 KFEFRO C[NH+](C)C[C@@H]1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CCO1 ZINC000299824834 562883421 /nfs/dbraw/zinc/88/34/21/562883421.db2.gz DVZGYOBRTHDLNL-HHHXNRCGSA-N 1 0 507.631 2.530 1 30 KFEFRO C[NH+](C)C[C@H]1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CCO1 ZINC000299824838 562883439 /nfs/dbraw/zinc/88/34/39/562883439.db2.gz DVZGYOBRTHDLNL-MHZLTWQESA-N 1 0 507.631 2.530 1 30 KFEFRO CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](OC(=O)CCC[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000299844246 562889224 /nfs/dbraw/zinc/88/92/24/562889224.db2.gz FFWYAQWELUSEKA-JMOXQASISA-N 1 0 645.750 2.698 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](OC(=O)CCC[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000299844247 562889232 /nfs/dbraw/zinc/88/92/32/562889232.db2.gz FFWYAQWELUSEKA-MAWQMWMFSA-N 1 0 645.750 2.698 1 30 KFEFRO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](OC(=O)CCC[NH3+])[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000299844248 562889226 /nfs/dbraw/zinc/88/92/26/562889226.db2.gz FFWYAQWELUSEKA-PQTKDOBMSA-N 1 0 645.750 2.698 1 30 KFEFRO CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)C[NH3+])C1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000299853367 562891144 /nfs/dbraw/zinc/89/11/44/562891144.db2.gz JIKLDOKHOPBGQI-OAQYLSRUSA-N 1 0 532.582 2.993 1 30 KFEFRO CNC(=[NH2+])NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C ZINC000299867263 562894836 /nfs/dbraw/zinc/89/48/36/562894836.db2.gz QAODYPOIWQECCA-RNXOBYDBSA-N 1 0 735.743 2.833 1 30 KFEFRO CCCCCCCCCCCCCCCC(=O)NCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299867871 562894979 /nfs/dbraw/zinc/89/49/79/562894979.db2.gz YYGWXJICBWKYTD-CCDWMCETSA-N 1 0 553.789 2.645 1 30 KFEFRO CCCCCCCCCCCCCCCC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299867874 562894968 /nfs/dbraw/zinc/89/49/68/562894968.db2.gz YYGWXJICBWKYTD-DSITVLBTSA-N 1 0 553.789 2.645 1 30 KFEFRO CCCCCCCCCCCCCCCC(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299867875 562894951 /nfs/dbraw/zinc/89/49/51/562894951.db2.gz YYGWXJICBWKYTD-DSNGMDLFSA-N 1 0 553.789 2.645 1 30 KFEFRO CCCCCCCCCCCCCCCC(=O)NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299867878 562894946 /nfs/dbraw/zinc/89/49/46/562894946.db2.gz YYGWXJICBWKYTD-SDHOMARFSA-N 1 0 553.789 2.645 1 30 KFEFRO Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCC[NH3+])nc21 ZINC000473132745 562900324 /nfs/dbraw/zinc/90/03/24/562900324.db2.gz VUWUOEHACPGMRP-FQEVSTJZSA-N 1 0 567.610 2.875 1 30 KFEFRO CC[NH2+]CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1 ZINC000473136902 562901127 /nfs/dbraw/zinc/90/11/27/562901127.db2.gz UYDQXWISYPAKRC-UHFFFAOYSA-N 1 0 587.754 2.760 1 30 KFEFRO Cc1ncc(C[NH2+]C2CCN(CCn3c4cc(Oc5ccc(S(N)(=O)=O)cc5)cnc4ccc3=O)CC2)cc1C#N ZINC000473168063 562903072 /nfs/dbraw/zinc/90/30/72/562903072.db2.gz JKFKPQNBIQQLQB-UHFFFAOYSA-N 1 0 573.679 2.666 1 30 KFEFRO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@@H+](C)[C@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]36 ZINC000653707843 562907920 /nfs/dbraw/zinc/90/79/20/562907920.db2.gz XJLODMYZTCJKGC-QHQPMVHYSA-N 1 0 563.691 2.869 1 30 KFEFRO C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@@H+](C)[C@@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]36 ZINC000653707845 562907903 /nfs/dbraw/zinc/90/79/03/562907903.db2.gz XJLODMYZTCJKGC-WLASGLQMSA-N 1 0 563.691 2.869 1 30 KFEFRO CCCCCCCCCC[C@H](O)C[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 ZINC000653714165 562908317 /nfs/dbraw/zinc/90/83/17/562908317.db2.gz JBZDVIALYFLPRW-GYNXXCPKSA-N 1 0 561.757 2.946 1 30 KFEFRO CCCCCCCCCC[C@@H](O)C[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 ZINC000653714166 562908314 /nfs/dbraw/zinc/90/83/14/562908314.db2.gz JBZDVIALYFLPRW-LBLAFIJZSA-N 1 0 561.757 2.946 1 30 KFEFRO CCCCCCCCCC[C@H](O)C[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 ZINC000653714167 562908367 /nfs/dbraw/zinc/90/83/67/562908367.db2.gz JBZDVIALYFLPRW-MZKJNLRRSA-N 1 0 561.757 2.946 1 30 KFEFRO CCCCCCCCCC[C@@H](O)C[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 ZINC000653714168 562908322 /nfs/dbraw/zinc/90/83/22/562908322.db2.gz JBZDVIALYFLPRW-XYVQZSPKSA-N 1 0 561.757 2.946 1 30 KFEFRO CO/N=C(/Cc1c(F)cnc2ccc(OC)nc21)C12CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)(CC1)CO2 ZINC000653777936 562911978 /nfs/dbraw/zinc/91/19/78/562911978.db2.gz WYKRQYUZOGWAJD-ZXSNDDASSA-N 1 0 536.564 2.920 1 30 KFEFRO C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O ZINC000653846242 562915206 /nfs/dbraw/zinc/91/52/06/562915206.db2.gz OHXBSHCCWDYDAQ-APWZRJJASA-N 1 0 505.554 2.993 1 30 KFEFRO C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O ZINC000653846246 562915188 /nfs/dbraw/zinc/91/51/88/562915188.db2.gz OHXBSHCCWDYDAQ-LPHOPBHVSA-N 1 0 505.554 2.993 1 30 KFEFRO C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2cc(C#CC[NH+](C)C)ccc2S1(=O)=O ZINC000061922762 562703403 /nfs/dbraw/zinc/70/34/03/562703403.db2.gz FMAAXSCNYRSPNB-IPVFLDMMSA-N 1 0 517.667 2.639 3 30 KFEFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccccc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000061922770 562703400 /nfs/dbraw/zinc/70/34/00/562703400.db2.gz KWFRNIADRYRKOB-WATLYSKOSA-N 1 0 500.661 2.710 3 30 KFEFRO CCC/[NH+]=C1\N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 ZINC000061942203 562703722 /nfs/dbraw/zinc/70/37/22/562703722.db2.gz STDWHJZSAILYMZ-HBWHAVBSSA-N 1 0 502.615 2.728 3 30 KFEFRO COc1ccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC[NH+](C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095661859 562788055 /nfs/dbraw/zinc/78/80/55/562788055.db2.gz BTAXIRVUQPPFKV-YPCDYVTLSA-N 1 0 558.701 2.541 3 30 KFEFRO