smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000004392966 561694764 /nfs/dbraw/zinc/69/47/64/561694764.db2.gz WFVKOTYYEOGHGI-FDFHNCONSA-N 2 2 510.595 -1.348 1 0 KAAFLP C[N@@H+]1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C1 ZINC000004392966 561694763 /nfs/dbraw/zinc/69/47/63/561694763.db2.gz WFVKOTYYEOGHGI-FDFHNCONSA-N 2 2 510.595 -1.348 1 0 KAAFLP CCNC(=O)[C@@H]([NH3+])[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H]([NH3+])C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000023357743 561761521 /nfs/dbraw/zinc/76/15/21/561761521.db2.gz WVZKRTWBAZGGHV-YCUPPDIOSA-N 2 2 546.764 -2.235 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[N@H+]1C[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 561786997 /nfs/dbraw/zinc/78/69/97/561786997.db2.gz PYMRHYWECWSZQC-SJOJMEJSSA-N 2 2 674.844 -1.726 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[N@@H+]1C[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 561786996 /nfs/dbraw/zinc/78/69/96/561786996.db2.gz PYMRHYWECWSZQC-SJOJMEJSSA-N 2 2 674.844 -1.726 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579249 561804281 /nfs/dbraw/zinc/80/42/81/561804281.db2.gz NTLXAVKHHNPHLL-LJWNLINESA-N 2 2 701.789 -1.401 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579249 561804279 /nfs/dbraw/zinc/80/42/79/561804279.db2.gz NTLXAVKHHNPHLL-LJWNLINESA-N 2 2 701.789 -1.401 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026642518 561806875 /nfs/dbraw/zinc/80/68/75/561806875.db2.gz CZLALGVBUDRCJM-FWEHEUNISA-N 2 2 714.788 -1.908 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026642518 561806873 /nfs/dbraw/zinc/80/68/73/561806873.db2.gz CZLALGVBUDRCJM-FWEHEUNISA-N 2 2 714.788 -1.908 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000027410140 561856300 /nfs/dbraw/zinc/85/63/00/561856300.db2.gz HSDOYUSJFUSSOW-LJWNLINESA-N 2 2 691.790 -1.311 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000027410140 561856298 /nfs/dbraw/zinc/85/62/98/561856298.db2.gz HSDOYUSJFUSSOW-LJWNLINESA-N 2 2 691.790 -1.311 1 0 KAAFLP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000027412923 561856722 /nfs/dbraw/zinc/85/67/22/561856722.db2.gz UVGYACFYDLPISH-FWEHEUNISA-N 2 2 709.830 -1.604 1 0 KAAFLP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000027412923 561856720 /nfs/dbraw/zinc/85/67/20/561856720.db2.gz UVGYACFYDLPISH-FWEHEUNISA-N 2 2 709.830 -1.604 1 0 KAAFLP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+][C@@H](O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027413345 561856734 /nfs/dbraw/zinc/85/67/34/561856734.db2.gz JHCLYQFTIAJXIV-CDNNERCOSA-N 2 2 574.704 -1.263 1 0 KAAFLP CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+][C@H](O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027413350 561856644 /nfs/dbraw/zinc/85/66/44/561856644.db2.gz JHCLYQFTIAJXIV-GRSYGWAWSA-N 2 2 574.704 -1.263 1 0 KAAFLP CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564474 561871798 /nfs/dbraw/zinc/87/17/98/561871798.db2.gz XXLFVRQPYRDONP-GTZSOAMESA-N 2 2 662.793 -2.447 1 0 KAAFLP CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564474 561871796 /nfs/dbraw/zinc/87/17/96/561871796.db2.gz XXLFVRQPYRDONP-GTZSOAMESA-N 2 2 662.793 -2.447 1 0 KAAFLP NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC(=O)C[NH2+][C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000027852834 561886196 /nfs/dbraw/zinc/88/61/96/561886196.db2.gz VZEFMVBIEFMFSZ-QZTJIDSGSA-N 3 2 608.751 -1.058 1 0 KAAFLP [NH3+]C[C@H]1O[C@@H](O[C@@H](C[NH2+]CCC[NH+]2CCOCC2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O ZINC000028226569 561908184 /nfs/dbraw/zinc/90/81/84/561908184.db2.gz ZLMBHARPODGPPX-XKXSSWDPSA-N 3 2 515.564 -3.713 1 0 KAAFLP NS(=O)(=O)c1ccc(CNc2nc(NCCN3CC[NH2+]CC3)nc(NCCN3CC[NH2+]CC3)[nH+]2)cc1 ZINC000028470664 561927015 /nfs/dbraw/zinc/92/70/15/561927015.db2.gz QPVFGULPYDYZTG-UHFFFAOYSA-N 3 2 519.680 -1.235 1 0 KAAFLP CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825513 561970920 /nfs/dbraw/zinc/97/09/20/561970920.db2.gz PZEIZTBQRJKZDT-ZAZHFOINSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825513 561970919 /nfs/dbraw/zinc/97/09/19/561970919.db2.gz PZEIZTBQRJKZDT-ZAZHFOINSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825514 561970942 /nfs/dbraw/zinc/97/09/42/561970942.db2.gz PZEIZTBQRJKZDT-PITZQYGRSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825514 561970940 /nfs/dbraw/zinc/97/09/40/561970940.db2.gz PZEIZTBQRJKZDT-PITZQYGRSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825515 561970895 /nfs/dbraw/zinc/97/08/95/561970895.db2.gz PZEIZTBQRJKZDT-PJPDHAJRSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825515 561970894 /nfs/dbraw/zinc/97/08/94/561970894.db2.gz PZEIZTBQRJKZDT-PJPDHAJRSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825516 561970888 /nfs/dbraw/zinc/97/08/88/561970888.db2.gz PZEIZTBQRJKZDT-AWLSMVIZSA-N 2 2 695.775 -4.115 1 0 KAAFLP CCCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1O[C@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000028825516 561970887 /nfs/dbraw/zinc/97/08/87/561970887.db2.gz PZEIZTBQRJKZDT-AWLSMVIZSA-N 2 2 695.775 -4.115 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000029221861 562007306 /nfs/dbraw/zinc/00/73/06/562007306.db2.gz AJPUJSNLKAYBTL-ULQDDVLXSA-N 2 2 573.663 -1.860 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000029221861 562007304 /nfs/dbraw/zinc/00/73/04/562007304.db2.gz AJPUJSNLKAYBTL-ULQDDVLXSA-N 2 2 573.663 -1.860 1 0 KAAFLP CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029471897 562025651 /nfs/dbraw/zinc/02/56/51/562025651.db2.gz XXLFVRQPYRDONP-YTWWCWQCSA-N 2 2 662.793 -2.447 1 0 KAAFLP CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029471897 562025649 /nfs/dbraw/zinc/02/56/49/562025649.db2.gz XXLFVRQPYRDONP-YTWWCWQCSA-N 2 2 662.793 -2.447 1 0 KAAFLP CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@H](C)C(N)=O)CC[NH2+]CC1)C(C)C ZINC000029474039 562026101 /nfs/dbraw/zinc/02/61/01/562026101.db2.gz AASJEKOSFSAOMV-LPNHCIJASA-N 2 2 717.829 -3.562 1 0 KAAFLP CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@H](C)C(N)=O)CC[NH2+]CC1)C(C)C ZINC000029474039 562026100 /nfs/dbraw/zinc/02/61/00/562026100.db2.gz AASJEKOSFSAOMV-LPNHCIJASA-N 2 2 717.829 -3.562 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)CN(C)CC[N@@H+](C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366229 562648090 /nfs/dbraw/zinc/64/80/90/562648090.db2.gz ZBRIBVCSISEBNA-ISERTDMGSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)CN(C)CC[N@H+](C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366229 562648089 /nfs/dbraw/zinc/64/80/89/562648089.db2.gz ZBRIBVCSISEBNA-ISERTDMGSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)C[N@@H+](C)CCN(C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366229 562648088 /nfs/dbraw/zinc/64/80/88/562648088.db2.gz ZBRIBVCSISEBNA-ISERTDMGSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)C[N@H+](C)CCN(C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366229 562648087 /nfs/dbraw/zinc/64/80/87/562648087.db2.gz ZBRIBVCSISEBNA-ISERTDMGSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)CN(C)CC[N@@H+](C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366231 562648075 /nfs/dbraw/zinc/64/80/75/562648075.db2.gz ZBRIBVCSISEBNA-JTDAZWCASA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)CN(C)CC[N@H+](C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366231 562648074 /nfs/dbraw/zinc/64/80/74/562648074.db2.gz ZBRIBVCSISEBNA-JTDAZWCASA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)C[N@@H+](C)CCN(C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366231 562648073 /nfs/dbraw/zinc/64/80/73/562648073.db2.gz ZBRIBVCSISEBNA-JTDAZWCASA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)C[N@H+](C)CCN(C)C[C@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000043366231 562648072 /nfs/dbraw/zinc/64/80/72/562648072.db2.gz ZBRIBVCSISEBNA-JTDAZWCASA-N 5 2 522.688 -4.822 1 0 KAAFLP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCN[C@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000044406353 562656848 /nfs/dbraw/zinc/65/68/48/562656848.db2.gz YNWWXFGEJXGBNN-XMNRKYAFSA-N 6 2 520.636 -6.812 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)C(C)C ZINC000049745898 562674090 /nfs/dbraw/zinc/67/40/90/562674090.db2.gz LASXRMFDIJCCHP-FRSCJGFNSA-N 2 2 687.799 -2.882 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)C(C)C ZINC000049745898 562674089 /nfs/dbraw/zinc/67/40/89/562674089.db2.gz LASXRMFDIJCCHP-FRSCJGFNSA-N 2 2 687.799 -2.882 1 0 KAAFLP CC(C)(CO[P@](=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049777012 562679569 /nfs/dbraw/zinc/67/95/69/562679569.db2.gz YASXXPCZJWRIMH-RYGTYTTRSA-N 2 2 720.736 -6.106 1 0 KAAFLP CC(C)(CO[P@@](=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049777012 562679568 /nfs/dbraw/zinc/67/95/68/562679568.db2.gz YASXXPCZJWRIMH-RYGTYTTRSA-N 2 2 720.736 -6.106 1 0 KAAFLP CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C ZINC000049778306 562681166 /nfs/dbraw/zinc/68/11/66/562681166.db2.gz TXOXTHGVVNHOEP-OVHSKXLQSA-N 2 2 730.824 -3.423 1 0 KAAFLP CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C ZINC000049778306 562681165 /nfs/dbraw/zinc/68/11/65/562681165.db2.gz TXOXTHGVVNHOEP-OVHSKXLQSA-N 2 2 730.824 -3.423 1 0 KAAFLP Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)NCCCCCC[NH2+][C@@H]3[C@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H](N)C[C@@H]([NH3+])[C@@H]3O)O2)c(=O)[nH]c1=O ZINC000049808018 562686542 /nfs/dbraw/zinc/68/65/42/562686542.db2.gz DOIGCCYLGZBDPQ-WWCJTPTFSA-N 4 2 658.754 -5.335 1 0 KAAFLP Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)NCCCCCC[NH2+][C@@H]3[C@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]3O)O2)c(=O)[nH]c1=O ZINC000049808018 562686541 /nfs/dbraw/zinc/68/65/41/562686541.db2.gz DOIGCCYLGZBDPQ-WWCJTPTFSA-N 4 2 658.754 -5.335 1 0 KAAFLP N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H]([NH2+]CCCCCCNC(=O)[C@H]2O[C@@H](N3C=C[C@H]([NH3+])NC3=O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000049808339 562686623 /nfs/dbraw/zinc/68/66/23/562686623.db2.gz CCIFVLGXVPKLNB-GCMTUXAXSA-N 5 2 661.758 -6.571 1 0 KAAFLP [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@@H]2[NH2+]CCCCCCNC(=O)[C@H]2O[C@@H](N3C=C[C@H]([NH3+])NC3=O)[C@H](O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049808339 562686622 /nfs/dbraw/zinc/68/66/22/562686622.db2.gz CCIFVLGXVPKLNB-GCMTUXAXSA-N 6 2 661.758 -6.571 1 0 KAAFLP N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H]([NH2+]CCCCCCNC(=O)[C@H]2O[C@@H](N3C=C[C@@H]([NH3+])NC3=O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000049808340 562686617 /nfs/dbraw/zinc/68/66/17/562686617.db2.gz CCIFVLGXVPKLNB-YCBSQJHGSA-N 5 2 661.758 -6.571 1 0 KAAFLP [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@@H]2[NH2+]CCCCCCNC(=O)[C@H]2O[C@@H](N3C=C[C@@H]([NH3+])NC3=O)[C@H](O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O ZINC000049808340 562686616 /nfs/dbraw/zinc/68/66/16/562686616.db2.gz CCIFVLGXVPKLNB-YCBSQJHGSA-N 6 2 661.758 -6.571 1 0 KAAFLP CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)[C@@H](C)O)C(=O)[O-] ZINC000049899513 562693171 /nfs/dbraw/zinc/69/31/71/562693171.db2.gz LQVHPBFFRXYCPR-UPUZMWPMSA-N 2 2 683.877 -1.034 1 0 KAAFLP [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H]([NH3+])[C@H]([NH3+])[C@H]1O ZINC000049949657 562695749 /nfs/dbraw/zinc/69/57/49/562695749.db2.gz LPPAXHBCNHKZKQ-SKNXOHFWSA-N 6 2 551.642 -6.433 1 0 KAAFLP NC(=[NH2+])Nc1ccc(O[C@@H]2C[C@H](Oc3ccc(NC(N)=[NH2+])cc3NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])C[C@H]2NC(N)=[NH2+])c(NC(N)=[NH2+])c1 ZINC000058558369 562699337 /nfs/dbraw/zinc/69/93/37/562699337.db2.gz SWPCXTNDGTURLE-MHGIMSBQSA-N 6 2 610.692 -1.400 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124668 562725123 /nfs/dbraw/zinc/72/51/23/562725123.db2.gz CTQSNRJWFMOSCL-ACUVNOOJSA-N 3 2 720.877 -2.247 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124939 562725148 /nfs/dbraw/zinc/72/51/48/562725148.db2.gz RDXZVPVNAZQYGP-ZONLJJFTSA-N 2 2 665.797 -2.205 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072125124 562725194 /nfs/dbraw/zinc/72/51/94/562725194.db2.gz QHALPINEXOMWBI-PPSMKJHDSA-N 2 2 679.824 -1.817 1 0 KAAFLP [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000072142474 562729511 /nfs/dbraw/zinc/72/95/11/562729511.db2.gz HXVCGAPFPTUWLW-SMLCLMEVSA-N 4 2 502.544 -1.669 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072178246 562731979 /nfs/dbraw/zinc/73/19/79/562731979.db2.gz KCKQLYSYMKXATG-QKDODKLFSA-N 4 2 716.852 -1.224 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072178246 562731978 /nfs/dbraw/zinc/73/19/78/562731978.db2.gz KCKQLYSYMKXATG-QKDODKLFSA-N 4 2 716.852 -1.224 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000084652312 562746494 /nfs/dbraw/zinc/74/64/94/562746494.db2.gz GFBVGBJVSMPMGM-AJNGGQMLSA-N 2 2 567.608 -4.387 1 0 KAAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000084652312 562746493 /nfs/dbraw/zinc/74/64/93/562746493.db2.gz GFBVGBJVSMPMGM-AJNGGQMLSA-N 2 2 567.608 -4.387 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000084655009 562747338 /nfs/dbraw/zinc/74/73/38/562747338.db2.gz IFLFNUZAZXAAMW-SOADLSRISA-N 2 2 666.741 -4.246 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O ZINC000084655009 562747337 /nfs/dbraw/zinc/74/73/37/562747337.db2.gz IFLFNUZAZXAAMW-SOADLSRISA-N 2 2 666.741 -4.246 1 0 KAAFLP C[NH+](C)[C@@H](CO)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)[NH+](C)C)C(N)=O ZINC000084708439 562750186 /nfs/dbraw/zinc/75/01/86/562750186.db2.gz YQLUHISXTDUFOI-QKUYTOGTSA-N 2 2 693.846 -1.005 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(N)=O ZINC000084758261 562752550 /nfs/dbraw/zinc/75/25/50/562752550.db2.gz FHVRMPZOYBHZPG-JKQORVJESA-N 3 2 537.626 -3.596 1 0 KAAFLP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000085589300 571784651 /nfs/dbraw/zinc/78/46/51/571784651.db2.gz NKRLKOMBOSWILK-PLACYPQZSA-N 2 2 571.639 -1.464 1 0 endogenous,in-man KAAFLP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000085589300 571784644 /nfs/dbraw/zinc/78/46/44/571784644.db2.gz NKRLKOMBOSWILK-PLACYPQZSA-N 2 2 571.639 -1.464 1 0 endogenous,in-man KAAFLP Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC[NH2+][C@@H]2[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](N)C[C@@H]([NH3+])[C@@H]2O)[C@@H](O)[C@H]1O ZINC000095535774 562753840 /nfs/dbraw/zinc/75/38/40/562753840.db2.gz HHAZAFLMPGPENE-JSPFVUNISA-N 4 2 683.768 -5.800 1 0 KAAFLP Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC[NH2+][C@@H]2[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]2O)[C@@H](O)[C@H]1O ZINC000095535774 562753839 /nfs/dbraw/zinc/75/38/39/562753839.db2.gz HHAZAFLMPGPENE-JSPFVUNISA-N 5 2 683.768 -5.800 1 0 KAAFLP CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1c[nH]c[nH+]1)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 562754373 /nfs/dbraw/zinc/75/43/73/562754373.db2.gz UTOXURWKPPRRAW-HPMAGDRPSA-N 2 2 757.934 -1.171 1 0 KAAFLP CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1c[nH+]c[nH]1)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 562754372 /nfs/dbraw/zinc/75/43/72/562754372.db2.gz UTOXURWKPPRRAW-HPMAGDRPSA-N 2 2 757.934 -1.171 1 0 KAAFLP Cc1cn([C@@H]2O[C@H](C(=O)NCCCCCC[NH2+][C@@H]3[C@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H](N)C[C@@H]([NH3+])[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000095539288 562754973 /nfs/dbraw/zinc/75/49/73/562754973.db2.gz DQXLQMHPIINQBI-QLWIKSSPSA-N 4 2 674.753 -6.364 1 0 KAAFLP Cc1cn([C@@H]2O[C@H](C(=O)NCCCCCC[NH2+][C@@H]3[C@H](O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000095539288 562754972 /nfs/dbraw/zinc/75/49/72/562754972.db2.gz DQXLQMHPIINQBI-QLWIKSSPSA-N 5 2 674.753 -6.364 1 0 KAAFLP 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+])Cc1c[nH+]c[nH]1)C(N)=O ZINC000095540557 562755803 /nfs/dbraw/zinc/75/58/03/562755803.db2.gz QJJXDGOIDUFTJH-UZBJCSTBSA-N 2 2 791.868 -5.984 1 0 KAAFLP 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+])Cc1c[nH+]c[nH]1)C(N)=O ZINC000095542973 562756967 /nfs/dbraw/zinc/75/69/67/562756967.db2.gz RNKPONATZXVEDI-UZBJCSTBSA-N 2 2 791.868 -5.984 1 0 KAAFLP 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+])Cc1c[nH+]c[nH]1)C(N)=O ZINC000095543065 562757034 /nfs/dbraw/zinc/75/70/34/562757034.db2.gz KLKRTXFJLHSXCU-FRXCCCCGSA-N 2 2 765.830 -6.470 1 0 KAAFLP CCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000095548704 562759375 /nfs/dbraw/zinc/75/93/75/562759375.db2.gz AJNQVSYKFYHNEO-KTHKBMNISA-N 2 2 756.866 -2.620 1 0 KAAFLP CCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000095548704 562759374 /nfs/dbraw/zinc/75/93/74/562759374.db2.gz AJNQVSYKFYHNEO-KTHKBMNISA-N 2 2 756.866 -2.620 1 0 KAAFLP COC(=O)[C@H](CSCc1c[nH]c(=O)nc1O)NC(=O)CNC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC000095548937 562759607 /nfs/dbraw/zinc/75/96/07/562759607.db2.gz OLHJHBUSOSGYOU-VXKWHMMOSA-N 2 2 812.933 -5.934 1 0 KAAFLP COC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)[C@H](CSCc1c[nH]c(=O)nc1O)NC(=O)CNC(=O)CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC000095548937 562759606 /nfs/dbraw/zinc/75/96/06/562759606.db2.gz OLHJHBUSOSGYOU-VXKWHMMOSA-N 2 2 812.933 -5.934 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000095551606 562760350 /nfs/dbraw/zinc/76/03/50/562760350.db2.gz KZYRLJQBYUQFFA-OEPYWMGDSA-N 2 2 794.872 -5.496 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(C)C)C(N)=O ZINC000095558046 562762306 /nfs/dbraw/zinc/76/23/06/562762306.db2.gz WOMKBSQDYHBBCL-KWFCFTPKSA-N 2 2 808.942 -1.984 1 0 KAAFLP CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(C)C)C(N)=O ZINC000095558046 562762305 /nfs/dbraw/zinc/76/23/05/562762305.db2.gz WOMKBSQDYHBBCL-KWFCFTPKSA-N 2 2 808.942 -1.984 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000095586970 562774175 /nfs/dbraw/zinc/77/41/75/562774175.db2.gz YIGLLEPLNIPKAL-FEOMWGFWSA-N 2 2 808.855 -7.369 1 0 KAAFLP CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000095586970 562774174 /nfs/dbraw/zinc/77/41/74/562774174.db2.gz YIGLLEPLNIPKAL-FEOMWGFWSA-N 2 2 808.855 -7.369 1 0 KAAFLP NC(=[NH2+])NCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c[nH+]2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095609875 562784043 /nfs/dbraw/zinc/78/40/43/562784043.db2.gz BSZVFFGMTYXESK-OVHUPFAXSA-N 2 2 740.826 -1.633 1 0 KAAFLP NC(=[NH2+])NCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH+]c[nH]2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095609875 562784042 /nfs/dbraw/zinc/78/40/42/562784042.db2.gz BSZVFFGMTYXESK-OVHUPFAXSA-N 2 2 740.826 -1.633 1 0 KAAFLP c1c2n[nH]c1C[NH2+]CCN1CC[NH2+]Cc3cc([nH]n3)C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2cc(n[nH]2)C[NH2+]CC1 ZINC000101522076 562811204 /nfs/dbraw/zinc/81/12/04/562811204.db2.gz KSIGFNANQYWQCU-UHFFFAOYSA-N 6 2 568.779 -1.575 1 0 KAAFLP c1c2n[nH]c1C[NH2+]CCN1CC[NH2+]Cc3cc(n[nH]3)C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2cc([nH]n2)C[NH2+]CC1 ZINC000101522076 562811203 /nfs/dbraw/zinc/81/12/03/562811203.db2.gz KSIGFNANQYWQCU-UHFFFAOYSA-N 6 2 568.779 -1.575 1 0 KAAFLP NC(=[NH2+])NC[C@H](O)C[C@@](O)(C(=O)[O-])[C@@H]1O[C@@H](N2C=C(CO)C(=[NH2+])N[C@@H]2O)C=C[C@@H]1NC(=O)[C@@H]([NH3+])CO ZINC000169303256 562853165 /nfs/dbraw/zinc/85/31/65/562853165.db2.gz AEVNGQKCBVULBP-JITRSOHWSA-N 2 2 516.512 -6.053 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)CN(C)CC[N@@H+](C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317424 562855934 /nfs/dbraw/zinc/85/59/34/562855934.db2.gz ZBRIBVCSISEBNA-VYMFLFQXSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)CN(C)CC[N@H+](C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317424 562855933 /nfs/dbraw/zinc/85/59/33/562855933.db2.gz ZBRIBVCSISEBNA-VYMFLFQXSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)C[N@@H+](C)CCN(C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317424 562855932 /nfs/dbraw/zinc/85/59/32/562855932.db2.gz ZBRIBVCSISEBNA-VYMFLFQXSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@@H](O)C[N@H+](C)CCN(C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317424 562855931 /nfs/dbraw/zinc/85/59/31/562855931.db2.gz ZBRIBVCSISEBNA-VYMFLFQXSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)CN(C)CC[N@@H+](C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317426 562855941 /nfs/dbraw/zinc/85/59/41/562855941.db2.gz ZBRIBVCSISEBNA-MVCWHSOJSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)CN(C)CC[N@H+](C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317426 562855940 /nfs/dbraw/zinc/85/59/40/562855940.db2.gz ZBRIBVCSISEBNA-MVCWHSOJSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)C[N@@H+](C)CCN(C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317426 562855939 /nfs/dbraw/zinc/85/59/39/562855939.db2.gz ZBRIBVCSISEBNA-MVCWHSOJSA-N 5 2 522.688 -4.822 1 0 KAAFLP C[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]1OC[C@H](O)C[N@H+](C)CCN(C)C[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1[NH3+] ZINC000169317426 562855938 /nfs/dbraw/zinc/85/59/38/562855938.db2.gz ZBRIBVCSISEBNA-MVCWHSOJSA-N 5 2 522.688 -4.822 1 0 KAAFLP CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(=O)N[C@@H](CCCCCC(N)=O)C(N)=O ZINC000169330868 562858777 /nfs/dbraw/zinc/85/87/77/562858777.db2.gz KRRGAXYBGSKVRN-ZJZGAYNASA-N 2 2 692.823 -2.598 1 0 KAAFLP CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(=O)N[C@@H](CCCCCC(N)=O)C(N)=O ZINC000169330868 562858776 /nfs/dbraw/zinc/85/87/76/562858776.db2.gz KRRGAXYBGSKVRN-ZJZGAYNASA-N 2 2 692.823 -2.598 1 0 KAAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C ZINC000169334384 562859487 /nfs/dbraw/zinc/85/94/87/562859487.db2.gz IPDIRLLYOOOEDE-ULQDDVLXSA-N 3 2 581.679 -1.485 1 0 KAAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C ZINC000169334384 562859486 /nfs/dbraw/zinc/85/94/86/562859486.db2.gz IPDIRLLYOOOEDE-ULQDDVLXSA-N 3 2 581.679 -1.485 1 0 KAAFLP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341627 562860828 /nfs/dbraw/zinc/86/08/28/562860828.db2.gz LDCPYLFLEGZPIQ-UFYCRDLUSA-N 4 2 556.676 -1.908 1 0 KAAFLP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341627 562860827 /nfs/dbraw/zinc/86/08/27/562860827.db2.gz LDCPYLFLEGZPIQ-UFYCRDLUSA-N 2 2 556.676 -1.908 1 0 KAAFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000169348378 562862211 /nfs/dbraw/zinc/86/22/11/562862211.db2.gz QAQKCNLBMSOGFO-QORCZRPOSA-N 3 2 694.802 -2.353 1 0 KAAFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000169348378 562862210 /nfs/dbraw/zinc/86/22/10/562862210.db2.gz QAQKCNLBMSOGFO-QORCZRPOSA-N 3 2 694.802 -2.353 1 0 KAAFLP C[NH2+][C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C[C@@H](NC(=O)Cc4cc(Cl)c(F)cn4)[C@]3(O)O[C@@H]2[C@@H]([NH2+]C)[C@H]1O ZINC000201877421 562873549 /nfs/dbraw/zinc/87/35/49/562873549.db2.gz LOMNQZLTCQCFKM-COCGLPRMSA-N 2 2 504.943 -1.580 1 0 KAAFLP NC(=O)N/C=C1/NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)C=C(N)[NH2+]2)NC1=O ZINC000208950416 562876832 /nfs/dbraw/zinc/87/68/32/562876832.db2.gz LIJDIYJGKPOTRV-XXMKMRSWSA-N 3 2 684.712 -8.355 1 0 KAAFLP CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000299838321 562887763 /nfs/dbraw/zinc/88/77/63/562887763.db2.gz QCZLVVCFUACPGA-MUGJNUQGSA-N 2 2 620.737 -1.448 1 0 KAAFLP 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