smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000013586739 561720503 /nfs/dbraw/zinc/72/05/03/561720503.db2.gz MJWHBKTUULEGMJ-KAYWLYCHSA-N 2 1 532.088 2.889 1 0 KFAFMP Cc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000014880363 561740038 /nfs/dbraw/zinc/74/00/38/561740038.db2.gz WHLPIOSHBKQGHA-KYJUHHDHSA-N 2 1 596.817 2.934 1 0 in-vivo KFAFMP Cc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000014880369 561740046 /nfs/dbraw/zinc/74/00/46/561740046.db2.gz WHLPIOSHBKQGHA-LOYHVIPDSA-N 2 1 596.817 2.934 1 0 in-vivo KFAFMP COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCC[NH+]2CCOCC2)C(C)C)ccc1OC ZINC000014967564 561750070 /nfs/dbraw/zinc/75/00/70/561750070.db2.gz VAHBXXANYLMJGM-BDGPUAICSA-N 2 1 551.769 2.868 1 0 KFAFMP CN1CC[NH+](C)CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CC[N@H+](C)CC1)C(=O)NC2=O ZINC000022930695 561760240 /nfs/dbraw/zinc/76/02/40/561760240.db2.gz DQVPZOKGUAQGTM-UHFFFAOYSA-N 2 1 524.669 2.972 1 0 KFAFMP CN(C[C@H]1O[C@@H](C[N@@H+](C)C2CCN(C)CC2)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21)C1CC[NH+](C)CC1 ZINC000026823935 561821598 /nfs/dbraw/zinc/82/15/98/561821598.db2.gz GTPAICSKPOIEBR-YWFNMOQXSA-N 2 1 619.815 2.785 1 0 KFAFMP CN(C[C@H]1O[C@@H](C[N@H+](C)C2CCN(C)CC2)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21)C1CC[NH+](C)CC1 ZINC000026823935 561821597 /nfs/dbraw/zinc/82/15/97/561821597.db2.gz GTPAICSKPOIEBR-YWFNMOQXSA-N 2 1 619.815 2.785 1 0 KFAFMP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)CCc1cc(OCCC[NH3+])ccc1-3 ZINC000027190465 561843447 /nfs/dbraw/zinc/84/34/47/561843447.db2.gz ZHVUYDSHJGZGKU-UHFFFAOYSA-N 2 1 545.684 2.882 1 0 KFAFMP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)Cc1cc(OCCC[NH3+])ccc1-3 ZINC000027190693 561843369 /nfs/dbraw/zinc/84/33/69/561843369.db2.gz AQWKXXQGVJWCCO-UHFFFAOYSA-N 2 1 531.657 2.687 1 0 KFAFMP CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H]([NH2+]Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C ZINC000027552206 561868131 /nfs/dbraw/zinc/86/81/31/561868131.db2.gz PROPETQILMARSL-WTOCPUKLSA-N 2 1 601.792 2.674 1 0 KFAFMP COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([NH3+])C(C)(C)C)cc1 ZINC000027552812 561868460 /nfs/dbraw/zinc/86/84/60/561868460.db2.gz IIUJJKADZROSNV-KCGNSSGESA-N 2 1 685.870 2.949 1 0 KFAFMP COc1ccc(C[NH2+][C@@H](C(=O)NCC(=O)Nc2c[nH+]ccc2N)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000027554368 561869101 /nfs/dbraw/zinc/86/91/01/561869101.db2.gz NTVCFTSPNIDVPW-QTHRWXHQSA-N 2 1 725.847 2.925 1 0 KFAFMP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]Cc1ccccc1OC ZINC000027559123 561870255 /nfs/dbraw/zinc/87/02/55/561870255.db2.gz SDWSGSMDVDWPCO-NDEPHWFRSA-N 3 1 555.764 2.874 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@H]([NH2+]CCOCCOCC[NH2+]Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027998857 561894272 /nfs/dbraw/zinc/89/42/72/561894272.db2.gz PAGNPCGLDZFUGB-UWSOGJJGSA-N 3 1 563.739 2.738 1 0 KFAFMP COc1ccc(CCNc2nc(N3CC[NH2+]CC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)[nH+]2)cc1O ZINC000028012087 561896570 /nfs/dbraw/zinc/89/65/70/561896570.db2.gz FBPWXEXTXPRISS-UHFFFAOYSA-N 2 1 525.057 2.630 1 0 KFAFMP CN(C)C(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1 ZINC000028223361 561907502 /nfs/dbraw/zinc/90/75/02/561907502.db2.gz LQIYKFLTUSNOOI-BJKOFHAPSA-N 2 1 505.644 2.589 1 0 KFAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCN2CCOCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028338900 561913687 /nfs/dbraw/zinc/91/36/87/561913687.db2.gz ODAKPPVGOUGIPS-CZNDPXEESA-N 2 1 645.248 2.852 1 0 KFAFMP C[N@@H+](CCO)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028346370 561914892 /nfs/dbraw/zinc/91/48/92/561914892.db2.gz WRFFIJFWYSNDEE-LOYHVIPDSA-N 2 1 590.168 2.855 1 0 KFAFMP C[N@H+](CCO)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028346370 561914890 /nfs/dbraw/zinc/91/48/90/561914890.db2.gz WRFFIJFWYSNDEE-LOYHVIPDSA-N 2 1 590.168 2.855 1 0 KFAFMP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCCO)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028380303 561919994 /nfs/dbraw/zinc/91/99/94/561919994.db2.gz JZDARCOOPOEMPB-LOYHVIPDSA-N 2 1 590.168 2.903 1 0 KFAFMP C[C@@H]([NH2+][C@@H]1CCCC[C@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028393270 561922813 /nfs/dbraw/zinc/92/28/13/561922813.db2.gz GYLYIZFHEWABJF-HHPVDLARSA-N 3 1 555.167 2.985 1 0 KFAFMP C[C@H]([NH2+][C@@H]1CCCC[C@H]1[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028393276 561922806 /nfs/dbraw/zinc/92/28/06/561922806.db2.gz GYLYIZFHEWABJF-IZIBRLFBSA-N 3 1 555.167 2.985 1 0 KFAFMP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCC3=CC=CC[NH2+]3)CCCCC2)CC1 ZINC000028457605 561924176 /nfs/dbraw/zinc/92/41/76/561924176.db2.gz LYMBJWACXHASSV-AREMUKBSSA-N 2 1 577.601 2.850 1 0 KFAFMP CCOC(=O)/C(=C(\COC(=O)[C@@H]([NH3+])CCCC[NH3+])c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1 ZINC000028476308 561928160 /nfs/dbraw/zinc/92/81/60/561928160.db2.gz KEHAXOPLTMKRMP-PPCHASGVSA-N 2 1 524.586 2.842 1 0 KFAFMP NC(=[NH2+])NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028571976 561939611 /nfs/dbraw/zinc/93/96/11/561939611.db2.gz ZKTNTRAJYNNFHC-UJOGNLFBSA-N 2 1 582.749 2.878 1 0 KFAFMP Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCN(CCCCCCCCCCCC[NH3+])CC2)c1 ZINC000028643224 561944028 /nfs/dbraw/zinc/94/40/28/561944028.db2.gz YLKXCKRRFWSJPO-MHZLTWQESA-N 2 1 579.856 2.909 1 0 KFAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000028701714 561946911 /nfs/dbraw/zinc/94/69/11/561946911.db2.gz PBTGVEOLUMIVIN-KVBYWJEESA-N 2 1 732.934 2.949 1 0 KFAFMP C[NH+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[N@H+](Cc1ccncc1)C2 ZINC000028863564 561972402 /nfs/dbraw/zinc/97/24/02/561972402.db2.gz BFRSBFHMHSAISB-UHFFFAOYSA-N 2 1 546.622 2.859 1 0 KFAFMP C[NH+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[N@@H+](Cc1ccncc1)C2 ZINC000028863564 561972400 /nfs/dbraw/zinc/97/24/00/561972400.db2.gz BFRSBFHMHSAISB-UHFFFAOYSA-N 2 1 546.622 2.859 1 0 KFAFMP C[N@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH+](Cc1ccncc1)C2 ZINC000028863564 561972399 /nfs/dbraw/zinc/97/23/99/561972399.db2.gz BFRSBFHMHSAISB-UHFFFAOYSA-N 2 1 546.622 2.859 1 0 KFAFMP C[N@@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH+](Cc1ccncc1)C2 ZINC000028863564 561972397 /nfs/dbraw/zinc/97/23/97/561972397.db2.gz BFRSBFHMHSAISB-UHFFFAOYSA-N 2 1 546.622 2.859 1 0 KFAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)cc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000029048915 561993855 /nfs/dbraw/zinc/99/38/55/561993855.db2.gz ACMFPDORFNFTCF-MESAYYPLSA-N 3 1 581.725 2.666 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[NH2+]CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@@H+]2CC1CC1)[C@H]5O4 ZINC000029254070 562011453 /nfs/dbraw/zinc/01/14/53/562011453.db2.gz XLDXIRYFHVJLMK-SZUHWJPHSA-N 2 1 607.707 2.702 1 0 KFAFMP CC[NH+](CC)C[C@@H](C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000036284774 562053314 /nfs/dbraw/zinc/05/33/14/562053314.db2.gz XMIFFJHPERVCLO-MWVDVNALSA-N 2 1 540.152 2.956 1 0 KFAFMP CC[NH+](CC)C[C@H](C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000036284778 562053475 /nfs/dbraw/zinc/05/34/75/562053475.db2.gz XMIFFJHPERVCLO-XDAJTCOGSA-N 2 1 540.152 2.956 1 0 KFAFMP NC(=[NH2+])NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1Cc1ccccc1 ZINC000036286070 562054616 /nfs/dbraw/zinc/05/46/16/562054616.db2.gz QJJUWWQDEUFNRO-VBOOUTDYSA-N 2 1 543.716 2.766 1 0 KFAFMP COc1cc2c(cc1OCCCCCC(N)=O)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382579 562059911 /nfs/dbraw/zinc/05/99/11/562059911.db2.gz KRYPMHCFNMRGOG-UHFFFAOYSA-N 2 1 513.687 2.711 1 0 KFAFMP CC[NH+](CC)CCN(CC[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000043152467 562646407 /nfs/dbraw/zinc/64/64/07/562646407.db2.gz ZBLOCVNSRAUDSU-DEOSSOPVSA-N 2 1 544.718 2.738 1 0 KFAFMP O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2[NH+]1CC1CCCCC1 ZINC000044416806 562656951 /nfs/dbraw/zinc/65/69/51/562656951.db2.gz HIGRFICTTRTBSR-CXNNCOGXSA-N 2 1 504.675 2.783 1 0 KFAFMP O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2[NH+]1CC1CCCCC1 ZINC000044416806 562656950 /nfs/dbraw/zinc/65/69/50/562656950.db2.gz HIGRFICTTRTBSR-CXNNCOGXSA-N 2 1 504.675 2.783 1 0 KFAFMP O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2[N@H+]1CC1CCCCC1 ZINC000044416806 562656949 /nfs/dbraw/zinc/65/69/49/562656949.db2.gz HIGRFICTTRTBSR-CXNNCOGXSA-N 2 1 504.675 2.783 1 0 KFAFMP COc1ccc2[nH+]ccc(N(C)CC3(O)CC[NH+](C[C@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045194631 562658828 /nfs/dbraw/zinc/65/88/28/562658828.db2.gz ZLJDSSNENFSWNJ-NRFANRHFSA-N 2 1 509.632 2.679 1 0 KFAFMP COc1ccc2[nH+]ccc(N(C)CC3(O)CC[NH+](C[C@@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045194634 562658815 /nfs/dbraw/zinc/65/88/15/562658815.db2.gz ZLJDSSNENFSWNJ-OAQYLSRUSA-N 2 1 509.632 2.679 1 0 KFAFMP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)[NH2+]C[C@H](Cc2cnc[nH]2)NC(=O)CCCCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049952367 562695788 /nfs/dbraw/zinc/69/57/88/562695788.db2.gz VFJZBZLGBBBPQI-RONNFESSSA-N 2 1 738.938 2.908 1 0 in-vivo KFAFMP O=C(C[C@H]1CN(Cc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000058491936 562698205 /nfs/dbraw/zinc/69/82/05/562698205.db2.gz IQVGYCFOQODFLE-QHCPKHFHSA-N 2 1 511.586 2.788 1 0 KFAFMP COc1cc2c(cc1OCCOCC[NH+]1CCCC1)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058548759 562699175 /nfs/dbraw/zinc/69/91/75/562699175.db2.gz UAJNLENNIUUUJI-UHFFFAOYSA-N 3 1 541.741 2.778 1 0 KFAFMP C[NH+](C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[NH+](C)C ZINC000058568639 562699471 /nfs/dbraw/zinc/69/94/71/562699471.db2.gz FXQMGEAKULJETH-XMMPIXPASA-N 2 1 508.598 2.610 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[N@H+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000072122857 562724628 /nfs/dbraw/zinc/72/46/28/562724628.db2.gz ASLJLOBODNWHRX-GXHCNURXSA-N 2 1 723.867 2.823 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[N@@H+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000072122857 562724627 /nfs/dbraw/zinc/72/46/27/562724627.db2.gz ASLJLOBODNWHRX-GXHCNURXSA-N 2 1 723.867 2.823 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[NH+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072122857 562724626 /nfs/dbraw/zinc/72/46/26/562724626.db2.gz ASLJLOBODNWHRX-GXHCNURXSA-N 2 1 723.867 2.823 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[N@H+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000072124573 562725089 /nfs/dbraw/zinc/72/50/89/562725089.db2.gz ASLJLOBODNWHRX-TVATVUHRSA-N 2 1 723.867 2.823 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[N@@H+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000072124573 562725088 /nfs/dbraw/zinc/72/50/88/562725088.db2.gz ASLJLOBODNWHRX-TVATVUHRSA-N 2 1 723.867 2.823 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(C=N[C@@H]([C@]5(O)CC[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CC[NH+]7CC6CC6)[C@H]5O9)O4)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072124573 562725087 /nfs/dbraw/zinc/72/50/87/562725087.db2.gz ASLJLOBODNWHRX-TVATVUHRSA-N 2 1 723.867 2.823 1 0 KFAFMP [NH3+][C@@H](CCc1ccc(Cl)cc1)C(=O)N1C[C@@H](C(=O)NCCc2cnc[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072142923 562729676 /nfs/dbraw/zinc/72/96/76/562729676.db2.gz VUVNDJGAKQLXFP-PFBJBMPXSA-N 2 1 590.128 2.597 1 0 KFAFMP NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072179479 562732336 /nfs/dbraw/zinc/73/23/36/562732336.db2.gz HGSIMSMWHRVLJD-XZWHSSHBSA-N 2 1 678.860 2.846 1 0 KFAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C[N@@H+](CCC[NH2+]Cc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084651917 562746382 /nfs/dbraw/zinc/74/63/82/562746382.db2.gz PALLIFAOCCVTNJ-SUYSWCETSA-N 2 1 617.828 2.624 1 0 KFAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C[N@H+](CCC[NH2+]Cc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084651917 562746381 /nfs/dbraw/zinc/74/63/81/562746381.db2.gz PALLIFAOCCVTNJ-SUYSWCETSA-N 2 1 617.828 2.624 1 0 KFAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C[N@@H+](CCC[NH2+]Cc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084653042 562746730 /nfs/dbraw/zinc/74/67/30/562746730.db2.gz WSYDXKGQPLMXNF-SUYSWCETSA-N 2 1 617.828 2.624 1 0 KFAFMP c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CCC[NH+]2CCOCC2)nc1 ZINC000084687998 562749095 /nfs/dbraw/zinc/74/90/95/562749095.db2.gz BYKGVPQBLWWDCK-UHFFFAOYSA-N 2 1 544.689 2.725 1 0 KFAFMP c1coc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CCC[NH+]2CCOCC2)c1 ZINC000084733781 562751915 /nfs/dbraw/zinc/75/19/15/562751915.db2.gz MUWCDSHRYHQNHO-UHFFFAOYSA-N 2 1 533.662 2.923 1 0 KFAFMP COc1cc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCC[NH2+]CCC[NH2+][C@H]4CC(=O)NCCC2)ccc1O ZINC000085504886 560074789 /nfs/dbraw/zinc/07/47/89/560074789.db2.gz OZQWWKNRYQISEO-ZGOJTZKKSA-N 2 1 522.646 2.761 1 0 biogenic,in-vitro KFAFMP CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)CC[C@H]1CNC(N)=[NH+]CN2C[C@H]3C[C@@H](C2)C[N@@H+]2C[C@@H]1CC[C@@H]32 ZINC000085628209 565161125 /nfs/dbraw/zinc/16/11/25/565161125.db2.gz WQINVPDCFSYSRP-XYJJGWHASA-N 3 1 640.870 2.652 1 0 biogenic,in-vitro KFAFMP CC(C)[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469835 562753599 /nfs/dbraw/zinc/75/35/99/562753599.db2.gz WXRGFPHDRFQODR-NZCWTCFWSA-N 2 1 539.681 2.852 1 0 KFAFMP CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469835 562753598 /nfs/dbraw/zinc/75/35/98/562753598.db2.gz WXRGFPHDRFQODR-NZCWTCFWSA-N 2 1 539.681 2.852 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@H]1N2[C@@H](CO[C@@H]24)O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000095539499 562755095 /nfs/dbraw/zinc/75/50/95/562755095.db2.gz AHYZREWYCWOKMD-PFLJUICTSA-N 2 1 765.904 2.775 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@H]1N2[C@@H](CO[C@@H]24)O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000095539499 562755094 /nfs/dbraw/zinc/75/50/94/562755094.db2.gz AHYZREWYCWOKMD-PFLJUICTSA-N 2 1 765.904 2.775 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@@H]1CO[C@H]2N1[C@@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000095539499 562755093 /nfs/dbraw/zinc/75/50/93/562755093.db2.gz AHYZREWYCWOKMD-PFLJUICTSA-N 2 1 765.904 2.775 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@@H]1N2[C@H](CO[C@H]24)O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000095539719 562755246 /nfs/dbraw/zinc/75/52/46/562755246.db2.gz AHYZREWYCWOKMD-KAEFNMNLSA-N 2 1 765.904 2.775 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@@H]1N2[C@H](CO[C@H]24)O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000095539719 562755245 /nfs/dbraw/zinc/75/52/45/562755245.db2.gz AHYZREWYCWOKMD-KAEFNMNLSA-N 2 1 765.904 2.775 1 0 KFAFMP Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000095539719 562755244 /nfs/dbraw/zinc/75/52/44/562755244.db2.gz AHYZREWYCWOKMD-KAEFNMNLSA-N 2 1 765.904 2.775 1 0 KFAFMP O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCOc2ccc(Cl)cc2CN1 ZINC000095564243 562764211 /nfs/dbraw/zinc/76/42/11/562764211.db2.gz MVSHFEYEOGURLY-QFIPXVFZSA-N 2 1 559.498 2.851 1 0 KFAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 ZINC000095594365 562776456 /nfs/dbraw/zinc/77/64/56/562776456.db2.gz STMKHYWFPMLFAV-DCZAUWNBSA-N 2 1 523.722 2.528 1 0 KFAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 ZINC000095595307 562776653 /nfs/dbraw/zinc/77/66/53/562776653.db2.gz STMKHYWFPMLFAV-PWZZVKMOSA-N 2 1 523.722 2.528 1 0 in-vitro KFAFMP O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[N@@H+]2Cc2cc(F)ccc2F)O1)N[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000095886747 562790212 /nfs/dbraw/zinc/79/02/12/562790212.db2.gz OHWPIDRULPHQAQ-ZVXUPVLPSA-N 2 1 529.628 2.855 1 0 KFAFMP O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[N@H+]2Cc2cc(F)ccc2F)O1)N[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000095886747 562790211 /nfs/dbraw/zinc/79/02/11/562790211.db2.gz OHWPIDRULPHQAQ-ZVXUPVLPSA-N 2 1 529.628 2.855 1 0 KFAFMP O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[NH+]2Cc2cc(F)ccc2F)O1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000095886747 562790210 /nfs/dbraw/zinc/79/02/10/562790210.db2.gz OHWPIDRULPHQAQ-ZVXUPVLPSA-N 2 1 529.628 2.855 1 0 KFAFMP O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[NH+]2Cc2cc(F)ccc2F)O1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095886747 562790209 /nfs/dbraw/zinc/79/02/09/562790209.db2.gz OHWPIDRULPHQAQ-ZVXUPVLPSA-N 2 1 529.628 2.855 1 0 KFAFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1cn(CCCC2CCCCC2)c[n+]1CCCC1CCCCC1)C(N)=O ZINC000096913571 562800256 /nfs/dbraw/zinc/80/02/56/562800256.db2.gz NRRADCVFQRUAIW-SVBPBHIXSA-O 3 1 559.824 2.600 1 0 KFAFMP CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH+]3CCC[N@H+](C)CCCN(C)S(C)(=O)=O)c1=O ZINC000101807786 562812185 /nfs/dbraw/zinc/81/21/85/562812185.db2.gz GSEYLMTUUMJITR-QEIWAGNOSA-N 2 1 559.777 2.911 1 0 KFAFMP CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCC[NH+](C)CCCN(C)S(C)(=O)=O)c1=O ZINC000101807786 562812184 /nfs/dbraw/zinc/81/21/84/562812184.db2.gz GSEYLMTUUMJITR-QEIWAGNOSA-N 2 1 559.777 2.911 1 0 KFAFMP CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3CCC[NH+]2CCC(CNS(C)(=O)=O)CC2)c1=O ZINC000102262712 562813077 /nfs/dbraw/zinc/81/30/77/562813077.db2.gz VFYJTXFWAIHDFH-OOSCYNTBSA-N 2 1 571.788 2.959 1 0 KFAFMP CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3CCC[NH+]2CCC(CNS(C)(=O)=O)CC2)c1=O ZINC000102262712 562813076 /nfs/dbraw/zinc/81/30/76/562813076.db2.gz VFYJTXFWAIHDFH-OOSCYNTBSA-N 2 1 571.788 2.959 1 0 KFAFMP NC(=[NH2+])c1ccc(Oc2cc(C(=O)NC3CCN(CCC[NH3+])CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1 ZINC000103230525 562818200 /nfs/dbraw/zinc/81/82/00/562818200.db2.gz RTSDDIGTTJFXQR-UHFFFAOYSA-N 3 1 530.633 2.777 1 0 KFAFMP CO[C@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261913 562821621 /nfs/dbraw/zinc/82/16/21/562821621.db2.gz CVYSEXDVMAZBGI-TZRVTEJQSA-N 2 1 510.601 2.868 1 0 KFAFMP CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261917 562821592 /nfs/dbraw/zinc/82/15/92/562821592.db2.gz CVYSEXDVMAZBGI-ULHNDBGKSA-N 2 1 510.601 2.868 1 0 KFAFMP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261919 562821597 /nfs/dbraw/zinc/82/15/97/562821597.db2.gz MHZBLYAIIVDIRX-ODOHIECXSA-N 2 1 508.585 2.622 1 0 KFAFMP CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261921 562821580 /nfs/dbraw/zinc/82/15/80/562821580.db2.gz MHZBLYAIIVDIRX-RUXDYSAUSA-N 2 1 508.585 2.622 1 0 KFAFMP CO[C@@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261924 562821601 /nfs/dbraw/zinc/82/16/01/562821601.db2.gz MHZBLYAIIVDIRX-NGAPOUCOSA-N 2 1 508.585 2.622 1 0 KFAFMP CO[C@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103261927 562821587 /nfs/dbraw/zinc/82/15/87/562821587.db2.gz MHZBLYAIIVDIRX-JORZUPCSSA-N 2 1 508.585 2.622 1 0 KFAFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)NCc1ccccc1 ZINC000103297972 562824751 /nfs/dbraw/zinc/82/47/51/562824751.db2.gz LBROKXMTDWBHKO-SVBPBHIXSA-N 2 1 552.683 2.678 1 0 KFAFMP C[NH+]1CCN(c2nc3scc(-c4ccccc4)c3c(N3CCC(C[NH+](CCO)CCO)CC3)n2)CC1 ZINC000146400259 562838514 /nfs/dbraw/zinc/83/85/14/562838514.db2.gz STQSUHYVMQLQAH-UHFFFAOYSA-N 2 1 510.708 2.613 1 0 KFAFMP Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(CC[NH+]4CCOCC4)c3)cc(N(C)C3CC[NH2+]CC3)c2C)c(=O)[nH]1 ZINC000147080396 562839123 /nfs/dbraw/zinc/83/91/23/562839123.db2.gz NAVVYFVXSNATJE-UHFFFAOYSA-N 2 1 561.731 2.614 1 0 KFAFMP CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)[C@@H]1CC[C@H]2C[N@@H+]3C[C@@H]4C[C@@H](CN(C4)C[NH+]=C(N)NC[C@H]2C1)C3 ZINC000150348854 565202614 /nfs/dbraw/zinc/20/26/14/565202614.db2.gz WBWJKOQRZCMFCV-TXJZPABZSA-N 3 1 640.870 2.510 1 0 biogenic,in-vitro KFAFMP CO[C@@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000169313488 562855676 /nfs/dbraw/zinc/85/56/76/562855676.db2.gz CVYSEXDVMAZBGI-HSULDRTQSA-N 2 1 510.601 2.868 1 0 KFAFMP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000169313489 562855642 /nfs/dbraw/zinc/85/56/42/562855642.db2.gz CVYSEXDVMAZBGI-JMSCNDQESA-N 2 1 510.601 2.868 1 0 KFAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NC)[C@@H]1O)[C@@H]32 ZINC000169332193 562859129 /nfs/dbraw/zinc/85/91/29/562859129.db2.gz JXSBBKNEZFXEAG-PETVRERISA-N 2 1 767.968 2.993 1 0 KFAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NC)[C@@H]1O)[C@@H]32 ZINC000169332193 562859128 /nfs/dbraw/zinc/85/91/28/562859128.db2.gz JXSBBKNEZFXEAG-PETVRERISA-N 2 1 767.968 2.993 1 0 KFAFMP CC[C@]12CCC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000169332245 562859136 /nfs/dbraw/zinc/85/91/36/562859136.db2.gz SDXOMQNPVSRVNM-KOTLKJBCSA-N 2 1 755.957 2.956 1 0 KFAFMP CC[C@]12CCC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000169332245 562859135 /nfs/dbraw/zinc/85/91/35/562859135.db2.gz SDXOMQNPVSRVNM-KOTLKJBCSA-N 2 1 755.957 2.956 1 0 KFAFMP CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cnc(-c2ccc(-c3ccccc3)cc2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169335893 562859745 /nfs/dbraw/zinc/85/97/45/562859745.db2.gz PLWLELSPPDURGO-AFEGWXKPSA-N 2 1 808.989 2.992 1 0 KFAFMP COc1ccc(-n2cc(CN(C)C)nn2)cc1C(=O)NCCCC[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000169344544 562861399 /nfs/dbraw/zinc/86/13/99/562861399.db2.gz BOQDDCJRPWRTEM-UHFFFAOYSA-N 2 1 522.650 2.923 1 0 KFAFMP C[NH+](C)CCCN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000169346892 562861858 /nfs/dbraw/zinc/86/18/58/562861858.db2.gz BQODWCURNDHCBT-UHFFFAOYSA-N 2 1 514.692 2.857 1 0 KFAFMP CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348053 562862108 /nfs/dbraw/zinc/86/21/08/562862108.db2.gz BDOPKJRMCXOBQZ-SETSBSEESA-N 2 1 586.803 2.934 1 0 KFAFMP CC[C@@H](C)N(C(=O)[C@@H]([NH3+])CC(=O)OC)C1(C(=O)NCc2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000169348475 562862301 /nfs/dbraw/zinc/86/23/01/562862301.db2.gz KTZJCWHVFHBTEB-RDGATRHJSA-N 2 1 508.663 2.855 1 0 KFAFMP CC[C@H](C)N(C(=O)[C@@H]([NH3+])CC(=O)OC)C1(C(=O)NCc2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000169348476 562862306 /nfs/dbraw/zinc/86/23/06/562862306.db2.gz KTZJCWHVFHBTEB-DHLKQENFSA-N 2 1 508.663 2.855 1 0 KFAFMP CC(C)[N@@H+](CCCNC(=O)Nc1nc2cc(C(C)(C)C)ccc2[nH]1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702057 562868128 /nfs/dbraw/zinc/86/81/28/562868128.db2.gz JHPZZWSSEJCBRJ-NZCWTCFWSA-N 2 1 579.706 2.729 1 0 KFAFMP CC(C)[N@H+](CCCNC(=O)Nc1nc2cc(C(C)(C)C)ccc2[nH]1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702057 562868127 /nfs/dbraw/zinc/86/81/27/562868127.db2.gz JHPZZWSSEJCBRJ-NZCWTCFWSA-N 2 1 579.706 2.729 1 0 KFAFMP CC(C)[N@@H+](CCCNC(=O)Nc1nc2cc(C(C)(C)C)ccc2[nH]1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702058 562868150 /nfs/dbraw/zinc/86/81/50/562868150.db2.gz JHPZZWSSEJCBRJ-ICLZECGLSA-N 2 1 579.706 2.729 1 0 KFAFMP CC(C)[N@H+](CCCNC(=O)Nc1nc2cc(C(C)(C)C)ccc2[nH]1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702058 562868149 /nfs/dbraw/zinc/86/81/49/562868149.db2.gz JHPZZWSSEJCBRJ-ICLZECGLSA-N 2 1 579.706 2.729 1 0 KFAFMP O=C(CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000253632923 562882032 /nfs/dbraw/zinc/88/20/32/562882032.db2.gz DRILWGIBBBJTRW-HFKKUJIFSA-N 2 1 766.936 2.676 1 0 KFAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299861128 562893171 /nfs/dbraw/zinc/89/31/71/562893171.db2.gz KMGVERQIRHTKMX-MAKWBINYSA-N 2 1 673.859 2.684 1 0 KFAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000299861128 562893170 /nfs/dbraw/zinc/89/31/70/562893170.db2.gz KMGVERQIRHTKMX-MAKWBINYSA-N 2 1 673.859 2.684 1 0 KFAFMP CN(C)c1ccc2c(c1)CN(C)[C@@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872031 562895811 /nfs/dbraw/zinc/89/58/11/562895811.db2.gz ZTDNIZYKQQFUSZ-HKMPHQCPSA-N 2 1 558.723 2.564 1 0 KFAFMP CN(C)c1ccc2c(c1)CN(C)[C@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872032 562895826 /nfs/dbraw/zinc/89/58/26/562895826.db2.gz ZTDNIZYKQQFUSZ-ZYGGORIISA-N 2 1 558.723 2.564 1 0 KFAFMP COC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCC[NH+]2CCN(C)CC2)[C@H]34)cc1 ZINC000474602021 562905180 /nfs/dbraw/zinc/90/51/80/562905180.db2.gz ACRWLAAQPODYOZ-CRJMXQGDSA-N 2 1 532.751 2.754 1 0 KFAFMP CCCCNc1ccc2c3c1cccc3C(=O)N(CCC[N@H+]1CCCNCC[NH2+]CCCNCC1)C2=O ZINC000474608475 562905505 /nfs/dbraw/zinc/90/55/05/562905505.db2.gz MGPVMYGLMTYPPN-UHFFFAOYSA-N 2 1 508.711 2.903 1 0 KFAFMP CCCCNc1ccc2c3c1cccc3C(=O)N(CCC[N@@H+]1CCCNCC[NH2+]CCCNCC1)C2=O ZINC000474608475 562905504 /nfs/dbraw/zinc/90/55/04/562905504.db2.gz MGPVMYGLMTYPPN-UHFFFAOYSA-N 2 1 508.711 2.903 1 0 KFAFMP Nc1[nH]cc([C@H]2Oc3cccc(C(=O)CC[NH3+])c3N[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000653847651 562915303 /nfs/dbraw/zinc/91/53/03/562915303.db2.gz NTRGXEYGZYMFHG-PXAZEXFGSA-N 2 1 567.242 2.721 1 0 KFAFMP COC(=O)Cc1cccc(NC(=O)C2(C[NH3+])CCN(c3[nH+]cnc4[nH]c5c(c43)CC(F)(F)CC5)CC2)c1 ZINC000653849269 562915399 /nfs/dbraw/zinc/91/53/99/562915399.db2.gz GBGCCWYYTLPKCJ-UHFFFAOYSA-N 2 1 512.561 2.981 1 0 KFAFMP