smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000003924413 561686231 /nfs/dbraw/zinc/68/62/31/561686231.db2.gz PASMAMFMZLIBKE-JYJNAYRXSA-N 1 0 522.563 -3.126 1 0 KAAFRO NC(=[NH2+])Nc1ccc(C(=O)NCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000003928998 561687013 /nfs/dbraw/zinc/68/70/13/561687013.db2.gz DJSASWKPIQJDLA-IBGZPJMESA-N 1 0 565.591 -1.050 1 0 KAAFRO CC(C)C[C@@H](C[NH2+][C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C ZINC000003934708 561688355 /nfs/dbraw/zinc/68/83/55/561688355.db2.gz PWZNYVOVYOCFLQ-CJQGIMJOSA-N 1 0 734.896 -1.730 1 0 KAAFRO CC(C)C[C@@H](C[N@H+](C)[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C ZINC000003934709 561688358 /nfs/dbraw/zinc/68/83/58/561688358.db2.gz SBNNIKQEVVMLRB-POOCDACNSA-N 1 0 748.923 -1.387 1 0 KAAFRO CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000003940610 561689314 /nfs/dbraw/zinc/68/93/14/561689314.db2.gz GNATZFCGYXHMGY-IRXDYDNUSA-N 1 0 550.642 -2.105 1 0 KAAFRO NC(=[NH2+])N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)[O-])C(=O)NCC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)CC1 ZINC000003974892 561691936 /nfs/dbraw/zinc/69/19/36/561691936.db2.gz HFVSFLXWTFMTFO-JQVVWYNYSA-N 1 0 609.710 -1.923 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000003982137 561692636 /nfs/dbraw/zinc/69/26/36/561692636.db2.gz ZVMIBRXPFVHASQ-STSQHVNTSA-N 1 0 575.652 -2.007 1 0 KAAFRO CN1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000004392966 561694761 /nfs/dbraw/zinc/69/47/61/561694761.db2.gz WFVKOTYYEOGHGI-FDFHNCONSA-N 1 0 510.595 -1.348 1 0 KAAFRO [NH3+][C@H](CCCc1c(CC[C@@H]([NH3+])C(=O)[O-])cc(CC[C@@H]([NH3+])C(=O)[O-])c[n+]1CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000012494299 560212320 /nfs/dbraw/zinc/21/23/20/560212320.db2.gz RGXCTRIQQODGIZ-WJFTUGDTSA-O 1 0 526.611 -1.020 1 0 endogenous,in-vitro KAAFRO [NH3+][C@H](CCCC[n+]1cc(CC[C@@H]([NH3+])C(=O)[O-])cc(CC[C@@H]([NH3+])C(=O)[O-])c1CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000012494306 560212319 /nfs/dbraw/zinc/21/23/19/560212319.db2.gz RGXCTRIQQODGIZ-NCXUSEDFSA-O 1 0 526.611 -1.020 1 0 endogenous,in-vitro KAAFRO [NH3+][C@H](CCCc1c(CC[C@@H]([NH3+])C(=O)[O-])cc(CC[C@H]([NH3+])C(=O)[O-])c[n+]1CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000012494313 571694441 /nfs/dbraw/zinc/69/44/41/571694441.db2.gz RGXCTRIQQODGIZ-ZSYWTGECSA-O 1 0 526.611 -1.020 1 0 endogenous,in-man KAAFRO NC(=[NH2+])c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CCCNC(=O)CCCC[NH3+])cc1 ZINC000013863395 561734993 /nfs/dbraw/zinc/73/49/93/561734993.db2.gz PEOOYXDHWPIVQA-SFHVURJKSA-N 1 0 517.587 -1.150 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000014116034 561736812 /nfs/dbraw/zinc/73/68/12/561736812.db2.gz ZVMIBRXPFVHASQ-IEGUWTFLSA-N 1 0 575.652 -2.007 1 0 KAAFRO NC(=[NH2+])N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)[O-])C(=O)NCC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)CC1 ZINC000014128123 561736773 /nfs/dbraw/zinc/73/67/73/561736773.db2.gz HFVSFLXWTFMTFO-NNMXDRDESA-N 1 0 609.710 -1.923 1 0 KAAFRO C[S@](=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000014254712 561738583 /nfs/dbraw/zinc/73/85/83/561738583.db2.gz FMRTYTBONSAXIF-FWVZVIQPSA-N 1 0 531.635 -1.156 1 0 KAAFRO [NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000025978998 561763722 /nfs/dbraw/zinc/76/37/22/561763722.db2.gz FZARTGVLISXYBP-VUBDRERZSA-N 1 0 574.679 -1.286 1 0 KAAFRO NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026179483 561771379 /nfs/dbraw/zinc/77/13/79/561771379.db2.gz HNDAPGXWFDLKOJ-CMOCDZPBSA-N 1 0 538.605 -1.256 1 0 KAAFRO NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026181761 561771811 /nfs/dbraw/zinc/77/18/11/561771811.db2.gz HNDAPGXWFDLKOJ-LRSLUSHPSA-N 1 0 538.605 -1.256 1 0 KAAFRO NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026183349 561772180 /nfs/dbraw/zinc/77/21/80/561772180.db2.gz HNDAPGXWFDLKOJ-CBPXPLCBSA-N 1 0 538.605 -1.256 1 0 KAAFRO NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026183730 561772149 /nfs/dbraw/zinc/77/21/49/561772149.db2.gz WCYSVYGPAPZADV-XSDIEEQYSA-N 1 0 524.578 -1.646 1 0 KAAFRO NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026250282 561773876 /nfs/dbraw/zinc/77/38/76/561773876.db2.gz RAYNTFITBYGTEZ-MYGLTJDJSA-N 1 0 538.605 -1.256 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)[NH3+])C(C)C)C(N)=O ZINC000026389434 561785306 /nfs/dbraw/zinc/78/53/06/561785306.db2.gz NOJGQLHASIFJQY-NSKCIOLFSA-N 1 0 660.773 -2.115 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(N)=O ZINC000026396040 561786992 /nfs/dbraw/zinc/78/69/92/561786992.db2.gz PYMRHYWECWSZQC-SJOJMEJSSA-N 1 0 674.844 -1.726 1 0 KAAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000026471789 561790700 /nfs/dbraw/zinc/79/07/00/561790700.db2.gz UWDZCEGEKVNRNO-LEAZDLGRSA-N 1 0 563.656 -1.302 1 0 KAAFRO NC(=[NH2+])c1ccc(C(=O)NCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026477576 561791296 /nfs/dbraw/zinc/79/12/96/561791296.db2.gz YOGQKXLONAUDSO-IBGZPJMESA-N 1 0 550.576 -1.071 1 0 KAAFRO NC(=[NH2+])c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026477585 561791346 /nfs/dbraw/zinc/79/13/46/561791346.db2.gz CRATYIUPVDZLCR-SFHVURJKSA-N 1 0 536.549 -1.461 1 0 KAAFRO NC(=[NH2+])NCCCC(=O)NCCC[C@H]1C(=O)N(CC(=O)[O-])CCN1C(=O)CNC(=O)c1ccc(C(N)=[NH2+])cc1 ZINC000026477594 561791317 /nfs/dbraw/zinc/79/13/17/561791317.db2.gz XRKPAORAOWJCEJ-KRWDZBQOSA-N 1 0 545.601 -2.016 1 0 KAAFRO NC(=[NH2+])Nc1ccc(C(=O)NC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026494097 561793969 /nfs/dbraw/zinc/79/39/69/561793969.db2.gz VQAULJKDYUPOKZ-SFHVURJKSA-N 1 0 551.564 -1.440 1 0 KAAFRO NC(=[NH2+])Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CNC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 ZINC000026496138 561794334 /nfs/dbraw/zinc/79/43/34/561794334.db2.gz BDWNGWTXVQMMJB-SFHVURJKSA-N 1 0 566.579 -1.419 1 0 KAAFRO NC(=[NH2+])Nc1ccc(C(=O)NCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 ZINC000026496968 561794491 /nfs/dbraw/zinc/79/44/91/561794491.db2.gz ALGIOJIBUOIGTR-IBGZPJMESA-N 1 0 580.606 -1.029 1 0 KAAFRO NC(=[NH2+])Cc1ccc(C(=O)NC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026499331 561795030 /nfs/dbraw/zinc/79/50/30/561795030.db2.gz IYZNGJIFOMVYKC-IBGZPJMESA-N 1 0 550.576 -1.267 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026570606 561798010 /nfs/dbraw/zinc/79/80/10/561798010.db2.gz WWTDQEIGKABXKR-KHGIEXKISA-N 1 0 716.837 -2.435 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O ZINC000026574830 561798926 /nfs/dbraw/zinc/79/89/26/561798926.db2.gz YLMMKCKBNBSMTL-PWRRRBSQSA-N 1 0 685.779 -2.535 1 0 KAAFRO Cn1ccc(C(=O)NCCC[NH+](CCCNC(=O)c2ccn(C)c(=O)c2O)CCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O ZINC000026577126 561801057 /nfs/dbraw/zinc/80/10/57/561801057.db2.gz GLFJDGVSPUBPLW-UHFFFAOYSA-N 1 0 641.682 -1.038 1 0 KAAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([NH3+])CO)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026577405 561801554 /nfs/dbraw/zinc/80/15/54/561801554.db2.gz ZHLLWZPGOZUQSI-WPMUBMLPSA-N 1 0 736.871 -1.563 1 0 KAAFRO COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)[NH3+] ZINC000026578536 561803421 /nfs/dbraw/zinc/80/34/21/561803421.db2.gz ZFJDZMNNWJKHGO-MEZLVUJESA-N 1 0 729.840 -2.061 1 0 KAAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579249 561804276 /nfs/dbraw/zinc/80/42/76/561804276.db2.gz NTLXAVKHHNPHLL-LJWNLINESA-N 1 0 701.789 -1.401 1 0 KAAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026642518 561806869 /nfs/dbraw/zinc/80/68/69/561806869.db2.gz CZLALGVBUDRCJM-FWEHEUNISA-N 1 0 714.788 -1.908 1 0 KAAFRO CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCC[NH3+])=C[C@H](O)[C@@H]1O)C(N)=O ZINC000026672131 561812673 /nfs/dbraw/zinc/81/26/73/561812673.db2.gz ICABOQDYBVASDC-ZSTMEXGBSA-N 1 0 501.449 -5.283 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCc1ccccc1)[C@@H](C)O ZINC000026716981 561814343 /nfs/dbraw/zinc/81/43/43/561814343.db2.gz YEIIKZDEJOPBOT-RDGKFROPSA-N 1 0 721.922 -1.157 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000026721740 561815294 /nfs/dbraw/zinc/81/52/94/561815294.db2.gz IQSDTIOMNJCKRS-DGONOLKGSA-N 1 0 617.770 -3.031 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1NC(=O)[C@H]([C@@H]([NH3+])CO)CCC(=O)N[C@@H](CO)C1=O)C(=O)N[C@H](C(=O)NCc1ccccc1)[C@@H](C)O ZINC000026723880 561815675 /nfs/dbraw/zinc/81/56/75/561815675.db2.gz JYERGNRHJPIWPT-FUUJSOELSA-N 1 0 725.844 -1.623 1 0 KAAFRO C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([NH3+])CCCNC1=O ZINC000026726678 561816090 /nfs/dbraw/zinc/81/60/90/561816090.db2.gz XTENOJSBINRTHZ-XKBHGSEBSA-N 1 0 707.782 -4.395 1 0 KAAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](NC=O)CNC(=O)/C=C\[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O ZINC000026741075 561818099 /nfs/dbraw/zinc/81/80/99/561818099.db2.gz CDWXSPKJKIUEQF-SMUYMMTFSA-N 1 0 731.811 -1.744 1 0 in-vivo KAAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc21 ZINC000026822115 561821373 /nfs/dbraw/zinc/82/13/73/561821373.db2.gz FKDNSJHOICCYOI-ZAUCYGLASA-N 1 0 729.832 -1.683 1 0 KAAFRO COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000026991710 561832641 /nfs/dbraw/zinc/83/26/41/561832641.db2.gz UGHLKQNIUZUTIT-LXGFNABISA-N 1 0 538.627 -1.179 1 0 KAAFRO COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(N)=[NH2+])[C@@H]1O ZINC000026991716 561832632 /nfs/dbraw/zinc/83/26/32/561832632.db2.gz UGHLKQNIUZUTIT-RYLXDESZSA-N 1 0 538.627 -1.179 1 0 KAAFRO COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@@H]([C@H](O)[C@H]([NH2+]CCCNC(=O)[C@H]([NH3+])CC(C)C)C(=O)[O-])[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000026997050 561833387 /nfs/dbraw/zinc/83/33/87/561833387.db2.gz BGVQBEFPHLWZDB-YQUZWWJNSA-N 1 0 607.661 -2.031 1 0 KAAFRO COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H]([C@H](O)[C@H]([NH2+]CCCNC(=O)[C@H]([NH3+])CC(C)C)C(=O)[O-])[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000026997057 561833349 /nfs/dbraw/zinc/83/33/49/561833349.db2.gz BGVQBEFPHLWZDB-VUPRRRPFSA-N 1 0 607.661 -2.031 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027093624 561837687 /nfs/dbraw/zinc/83/76/87/561837687.db2.gz LYRAUVQNSQSXKF-CECAUBDESA-N 1 0 561.625 -2.397 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027093632 561837693 /nfs/dbraw/zinc/83/76/93/561837693.db2.gz LYRAUVQNSQSXKF-AQOAWAETSA-N 1 0 561.625 -2.397 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nc3ccccc3[nH]c2=O)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027094145 561837732 /nfs/dbraw/zinc/83/77/32/561837732.db2.gz ZICFUBRBXPMNJQ-BUEREQSYSA-N 1 0 641.711 -1.560 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nc3ccccc3[nH]c2=O)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027094153 561837721 /nfs/dbraw/zinc/83/77/21/561837721.db2.gz ZICFUBRBXPMNJQ-PBDKAQRYSA-N 1 0 641.711 -1.560 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(=O)[nH]c2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027100307 561838484 /nfs/dbraw/zinc/83/84/84/561838484.db2.gz OVMOWLWODHONQF-IMWIBFENSA-N 1 0 590.663 -2.108 1 0 KAAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(=O)[nH]c2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027100314 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CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000058589902 562700246 /nfs/dbraw/zinc/70/02/46/562700246.db2.gz LWTXVJHXSGIULT-OSFFKXSWSA-N 1 0 678.788 -1.310 1 0 KAAFRO C[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000058589959 562700263 /nfs/dbraw/zinc/70/02/63/562700263.db2.gz BBMONCZZNNQBMN-KMKNWIINSA-N 1 0 634.735 -1.652 1 0 KAAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCCC(=O)Nc2ccccc2N)NC(=O)CNC1=O ZINC000062178651 562704352 /nfs/dbraw/zinc/70/43/52/562704352.db2.gz XXFDYEZSIIHQDI-ROUUACIJSA-N 1 0 531.618 -1.363 1 0 KAAFRO CC(C)(C[NH3+])COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=[NH+]CCCN2)cc1)C(=O)[O-] ZINC000064513964 562706461 /nfs/dbraw/zinc/70/64/61/562706461.db2.gz LCNAIFMSOWTUTF-IBGZPJMESA-N 1 0 585.684 -1.182 1 0 KAAFRO 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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)=C[C@@H]1NC(N)=[NH2+] ZINC000072111514 562721990 /nfs/dbraw/zinc/72/19/90/562721990.db2.gz HZZSGKZCAWBAJY-QAFZHGILSA-N 1 0 560.560 -1.011 1 0 KAAFRO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124939 562725145 /nfs/dbraw/zinc/72/51/45/562725145.db2.gz RDXZVPVNAZQYGP-ZONLJJFTSA-N 1 0 665.797 -2.205 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072125124 562725191 /nfs/dbraw/zinc/72/51/91/562725191.db2.gz QHALPINEXOMWBI-PPSMKJHDSA-N 1 0 679.824 -1.817 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072126245 562725287 /nfs/dbraw/zinc/72/52/87/562725287.db2.gz JJZBPNOCGWGMOK-YNAZAZDCSA-N 1 0 730.868 -1.834 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc[nH]c1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072126828 562725439 /nfs/dbraw/zinc/72/54/39/562725439.db2.gz NCGMWVWKJACVJG-GZHRSXPSSA-N 1 0 690.847 -1.069 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nc(N)n[nH]1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127027 562725596 /nfs/dbraw/zinc/72/55/96/562725596.db2.gz BNUICCBUBZJTAN-JLCRNFDHSA-N 1 0 679.828 -2.057 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000072170686 562730374 /nfs/dbraw/zinc/73/03/74/562730374.db2.gz UAPDYJVSMFVOPB-RSYUGDCRSA-N 1 0 680.783 -1.917 1 0 KAAFRO CC(C)(C)C(=O)SCCO[P@@](=O)(CC[NH+]1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000073162561 562734167 /nfs/dbraw/zinc/73/41/67/562734167.db2.gz GMAXCBDTCDEMAK-WQSAQUHISA-N 1 0 581.581 -1.275 1 0 KAAFRO 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CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000084655009 562747335 /nfs/dbraw/zinc/74/73/35/562747335.db2.gz IFLFNUZAZXAAMW-SOADLSRISA-N 1 0 666.741 -4.246 1 0 KAAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(N)=O ZINC000084738951 562751926 /nfs/dbraw/zinc/75/19/26/562751926.db2.gz KWJXHOUYNVNALU-XSLAGTTESA-N 1 0 508.576 -3.357 1 0 KAAFRO CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C1=O ZINC000084740259 562752036 /nfs/dbraw/zinc/75/20/36/562752036.db2.gz NFWYWUQLPKPZOO-ATIWLJMLSA-N 1 0 615.783 -2.815 1 0 KAAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000084758259 562752556 /nfs/dbraw/zinc/75/25/56/562752556.db2.gz JCVYYPLAYRNIPJ-QAETUUGQSA-N 1 0 536.590 -3.384 1 0 KAAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000084758260 562752559 /nfs/dbraw/zinc/75/25/59/562752559.db2.gz SPVLLOOSUSGJQC-HVTWWXFQSA-N 1 0 678.752 -5.026 1 0 KAAFRO CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OCC[NH2+]C)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567198 291610283 /nfs/dbraw/zinc/61/02/83/291610283.db2.gz HHHFTFWJMPVZHJ-JZBQIJHUSA-N 1 0 606.625 -1.030 1 0 biogenic,in-vitro KAAFRO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000085589300 571784634 /nfs/dbraw/zinc/78/46/34/571784634.db2.gz NKRLKOMBOSWILK-PLACYPQZSA-N 1 0 571.639 -1.464 1 0 endogenous,in-man KAAFRO CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1c[nH]cn1)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(N)=O)C(C)C)N(C)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000095537385 562754370 /nfs/dbraw/zinc/75/43/70/562754370.db2.gz UTOXURWKPPRRAW-HPMAGDRPSA-N 1 0 757.934 -1.171 1 0 KAAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O ZINC000095539446 562755053 /nfs/dbraw/zinc/75/50/53/562755053.db2.gz HUVJHCQIPGJLPU-SVMXSUPRSA-N 1 0 814.897 -1.777 1 0 KAAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O ZINC000095539447 562755061 /nfs/dbraw/zinc/75/50/61/562755061.db2.gz HUVJHCQIPGJLPU-RILLOWKESA-N 1 0 814.897 -1.777 1 0 KAAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]([NH3+])CO)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095540443 562755742 /nfs/dbraw/zinc/75/57/42/562755742.db2.gz SNQZWCBHSOLIMF-IFZIZQFBSA-N 1 0 750.898 -1.173 1 0 KAAFRO C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(N)=O ZINC000095540557 562755800 /nfs/dbraw/zinc/75/58/00/562755800.db2.gz QJJXDGOIDUFTJH-UZBJCSTBSA-N 1 0 791.868 -5.984 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095541713 562756316 /nfs/dbraw/zinc/75/63/16/562756316.db2.gz SUGMUOIMFXCGHF-VJUULMOLSA-N 1 0 751.952 -1.180 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095541714 562756296 /nfs/dbraw/zinc/75/62/96/562756296.db2.gz SUGMUOIMFXCGHF-AXWCDHIOSA-N 1 0 751.952 -1.180 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H]1CCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542283 562756592 /nfs/dbraw/zinc/75/65/92/562756592.db2.gz YXBSNDKDSFZOQS-BCHBEZJBSA-N 1 0 805.931 -2.867 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542376 562756700 /nfs/dbraw/zinc/75/67/00/562756700.db2.gz UUTRNMQSCGHZFU-BCHBEZJBSA-N 1 0 805.931 -2.867 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H](C)O)C(=O)[O-] ZINC000095542921 562756949 /nfs/dbraw/zinc/75/69/49/562756949.db2.gz CIGLKNZAFUASRA-DNNFQJJYSA-N 1 0 809.919 -3.344 1 0 KAAFRO C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(N)=O ZINC000095542973 562756964 /nfs/dbraw/zinc/75/69/64/562756964.db2.gz RNKPONATZXVEDI-UZBJCSTBSA-N 1 0 791.868 -5.984 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542976 562757026 /nfs/dbraw/zinc/75/70/26/562757026.db2.gz QTQDNXVLTJEQPA-JEQRPEKRSA-N 1 0 777.877 -3.647 1 0 KAAFRO C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(N)=O ZINC000095543065 562757031 /nfs/dbraw/zinc/75/70/31/562757031.db2.gz KLKRTXFJLHSXCU-FRXCCCCGSA-N 1 0 765.830 -6.470 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)NCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095543101 562757072 /nfs/dbraw/zinc/75/70/72/562757072.db2.gz NUQKWVUWXHFNQW-UHDLAVHSSA-N 1 0 763.850 -4.037 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)NC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095543403 562757220 /nfs/dbraw/zinc/75/72/20/562757220.db2.gz QKDRUESPNMZEIM-RAMUIKFKSA-N 1 0 749.823 -4.428 1 0 KAAFRO 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/nfs/dbraw/zinc/75/80/43/562758043.db2.gz SQAVFPHJMKBQFQ-LZYLZTRDSA-N 1 0 788.944 -1.643 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC ZINC000095546519 562758516 /nfs/dbraw/zinc/75/85/16/562758516.db2.gz OZXURBBJHFLDSZ-XHBVJTSTSA-N 1 0 761.918 -1.369 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)[O-] ZINC000095547511 562758736 /nfs/dbraw/zinc/75/87/36/562758736.db2.gz IIAYPBIIKSIALP-NQBGTIOHSA-N 1 0 742.876 -3.799 1 0 KAAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000095547609 562758819 /nfs/dbraw/zinc/75/88/19/562758819.db2.gz RMEJJDTYKFPPGG-HNRCJHGASA-N 1 0 752.940 -1.110 1 0 KAAFRO 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ZINC000169327993 562858208 /nfs/dbraw/zinc/85/82/08/562858208.db2.gz CXPNTEIEOLYXEM-RSQVTMHCSA-N 1 0 706.795 -5.753 1 0 KAAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000169327995 562858221 /nfs/dbraw/zinc/85/82/21/562858221.db2.gz BVBJPLSXVSGPNT-LJTGZOJZSA-N 1 0 605.690 -4.619 1 0 KAAFRO CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000169330807 562858755 /nfs/dbraw/zinc/85/87/55/562858755.db2.gz LSOAGSAZRQZWTA-RUSOLKKISA-N 1 0 660.685 -1.069 1 0 KAAFRO CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(=O)N[C@@H](CCCCCC(N)=O)C(N)=O ZINC000169330868 562858774 /nfs/dbraw/zinc/85/87/74/562858774.db2.gz KRRGAXYBGSKVRN-ZJZGAYNASA-N 1 0 692.823 -2.598 1 0 KAAFRO CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N2C[C@@H](O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC[C@@H]([NH2+]3)C1=O)C2=O ZINC000169331306 562858926 /nfs/dbraw/zinc/85/89/26/562858926.db2.gz WXCUIQKGULFMAO-BZVZCJDISA-N 1 0 784.912 -2.724 1 0 KAAFRO CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N2C[C@@H](O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC[C@@H]([NH2+]3)C1=O)C2=O ZINC000169331309 562858938 /nfs/dbraw/zinc/85/89/38/562858938.db2.gz WXCUIQKGULFMAO-IMOJUUAMSA-N 1 0 784.912 -2.724 1 0 KAAFRO [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2NC(=O)O[C@H]21 ZINC000169332846 562859217 /nfs/dbraw/zinc/85/92/17/562859217.db2.gz PCYZTGDESDMBLC-JXLUWRRSSA-N 1 0 536.491 -5.714 1 0 KAAFRO O=C(CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000169343783 562861245 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