smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)NNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3+] ZINC000002564531 374754013 /nfs/dbraw/zinc/75/40/13/374754013.db2.gz YNLQTXSZFBBSKW-JTQLQIEISA-N 1 0 336.352 -1.671 40 0 EAABRO C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000003798304 296202571 /nfs/dbraw/zinc/20/25/71/296202571.db2.gz LOGFVTREOLYCPF-WYUUTHIRSA-N 1 0 344.412 -1.616 40 0 EAABRO C[NH2+][C@@H](C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838818 210078778 /nfs/dbraw/zinc/07/87/78/210078778.db2.gz DVDCAXAGIGMXMF-XKLWRSMXSA-N 1 0 328.369 -2.879 40 0 biogenic,in-vitro EAABRO C[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O)C(C)C ZINC000003838836 210077853 /nfs/dbraw/zinc/07/78/53/210077853.db2.gz UPLNRXIAJBIVIT-VCDKRKBESA-N 1 0 342.396 -2.631 40 0 biogenic,in-vitro EAABRO C[C@@H](NC(=O)C1=C[C@@H](NC(=O)[C@H]2CCC[NH2+]2)[C@@H](O)[C@H](O)C1)C(N)=O ZINC000003839690 210078666 /nfs/dbraw/zinc/07/86/66/210078666.db2.gz CKDDZSYYJAHJEE-YNVCDSSISA-N 1 0 340.380 -2.735 40 0 biogenic,in-vitro EAABRO COCC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)C[C@H]1C(=O)OC ZINC000004270683 210157084 /nfs/dbraw/zinc/15/70/84/210157084.db2.gz XRLOXVXAHIXBQQ-LBPRGKRZSA-N 1 0 327.381 -1.155 40 0 biogenic,in-vitro EAABRO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899504 210315723 /nfs/dbraw/zinc/31/57/23/210315723.db2.gz IQPWNQRRAJHOKV-KATARQTJSA-N 1 0 334.373 -3.130 40 0 EAABRO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899525 296202288 /nfs/dbraw/zinc/20/22/88/296202288.db2.gz WFAUDCSNCWJJAA-RHYQMDGZSA-N 1 0 344.412 -1.616 40 0 EAABRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)[O-] ZINC000004899760 303219770 /nfs/dbraw/zinc/21/97/70/303219770.db2.gz JYPCXBJRLBHWME-IUCAKERBSA-N 1 0 328.373 -2.231 40 0 EAABRO [NH2+]=C(NO)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NO)c12 ZINC000005121301 210393039 /nfs/dbraw/zinc/39/30/39/210393039.db2.gz VDRNYDUPTSTUEE-FMRNTLLBSA-N 1 0 340.296 -1.852 40 0 in-vitro EAABRO CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@@H](O)[C@@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12 ZINC000005273778 375171363 /nfs/dbraw/zinc/17/13/63/375171363.db2.gz UNFWWIHTNXNPBV-QDYZULMMSA-N 1 0 332.353 -2.926 40 0 EAABRO COC1=[NH+]C(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)=C(NC(C)=O)CN1C ZINC000005602218 374245326 /nfs/dbraw/zinc/24/53/26/374245326.db2.gz RMKNVDKMSJYFMY-BFLSOPEQSA-N 1 0 330.341 -2.732 40 0 EAABRO COC1=[NH+]C(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C(NC(C)=O)CN1C ZINC000005602219 374245391 /nfs/dbraw/zinc/24/53/91/374245391.db2.gz RMKNVDKMSJYFMY-SVDPJWKOSA-N 1 0 330.341 -2.732 40 0 EAABRO COC1=[NH+]C(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)=C(NC(C)=O)CN1C ZINC000005602220 210499622 /nfs/dbraw/zinc/49/96/22/210499622.db2.gz RMKNVDKMSJYFMY-DNRKLUKYSA-N 1 0 330.341 -2.732 40 0 EAABRO COC1=[NH+]C(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C(NC(C)=O)CN1C ZINC000005602221 374244800 /nfs/dbraw/zinc/24/48/00/374244800.db2.gz RMKNVDKMSJYFMY-MWGHHZFTSA-N 1 0 330.341 -2.732 40 0 EAABRO [NH3+]CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)[O-] ZINC000005605736 374244763 /nfs/dbraw/zinc/24/47/63/374244763.db2.gz MVORZMQFXBLMHM-MNOVXSKESA-N 1 0 340.384 -1.906 40 0 in-man EAABRO CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733075 374245736 /nfs/dbraw/zinc/24/57/36/374245736.db2.gz AWBPCEJUIMAFQR-RTUAUOMASA-N 1 0 349.384 -3.610 40 0 EAABRO CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733088 374246085 /nfs/dbraw/zinc/24/60/85/374246085.db2.gz AWBPCEJUIMAFQR-XZVXBHMASA-N 1 0 349.384 -3.610 40 0 EAABRO CC(C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733365 374245032 /nfs/dbraw/zinc/24/50/32/374245032.db2.gz AWBPCEJUIMAFQR-PKPMGFBSSA-N 1 0 349.384 -3.610 40 0 EAABRO CC(C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733377 374245358 /nfs/dbraw/zinc/24/53/58/374245358.db2.gz AWBPCEJUIMAFQR-OARKNVLMSA-N 1 0 349.384 -3.610 40 0 EAABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)nn1 ZINC000008624434 375236928 /nfs/dbraw/zinc/23/69/28/375236928.db2.gz ASXQLCQHNQGASZ-UZGDPCLZSA-N 1 0 327.385 -1.599 40 0 biogenic,in-vitro EAABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)NCCOC)[C@H](O)[C@@H]2O)nn1 ZINC000008624436 375236396 /nfs/dbraw/zinc/23/63/96/375236396.db2.gz JZJFOUJDCRBNLN-UZGDPCLZSA-N 1 0 343.384 -2.361 40 0 biogenic,in-vitro EAABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)nn1 ZINC000008624439 375236210 /nfs/dbraw/zinc/23/62/10/375236210.db2.gz DEUWAEGHDDHFNS-MYZSUADSSA-N 1 0 339.396 -1.501 40 0 biogenic,in-vitro EAABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H](O)[C@H]1O ZINC000008643733 375237139 /nfs/dbraw/zinc/23/71/39/375237139.db2.gz PTVYSJPMVWBKGK-UZGDPCLZSA-N 1 0 329.397 -1.930 40 0 biogenic,in-vitro EAABRO COCC(=O)NC[C@H]1O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]1O ZINC000008643736 284783456 /nfs/dbraw/zinc/78/34/56/284783456.db2.gz QROOXJSFOYMSBC-GIFSMMMISA-N 1 0 333.385 -2.694 40 0 biogenic,in-vitro EAABRO CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]1O ZINC000012603860 414989159 /nfs/dbraw/zinc/98/91/59/414989159.db2.gz RPUVBRNPJRMXLF-UZGDPCLZSA-N 1 0 346.428 -1.749 40 0 biogenic,in-vitro EAABRO Cn1c2ncn(CC[n+]3cccc(C(N)=O)c3)c2c(=O)n(C)c1=O ZINC000013283539 374255578 /nfs/dbraw/zinc/25/55/78/374255578.db2.gz ZCKVJGZASSRSAX-UHFFFAOYSA-O 1 0 329.340 -1.480 40 0 EAABRO COCCNC(=O)C[C@@H]1O[C@H](C[NH2+]Cc2ccccn2)[C@@H](O)[C@H]1O ZINC000015675192 374720312 /nfs/dbraw/zinc/72/03/12/374720312.db2.gz NTBGUFDHGRIJSF-LQKXBSAESA-N 1 0 339.392 -1.187 40 0 biogenic,in-vitro EAABRO OCCN1CCOCCOCCN(CCO)CC[NH+](CCO)CC1 ZINC000019228135 414830906 /nfs/dbraw/zinc/83/09/06/414830906.db2.gz KTSAKNHVAZUOIC-UHFFFAOYSA-N 1 0 349.472 -2.084 40 0 EAABRO CN1CCC([NH2+]C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)CC1 ZINC000020464794 212135100 /nfs/dbraw/zinc/13/51/00/212135100.db2.gz CIHAXUDUJPXXEF-FXUDXRNXSA-N 1 0 329.441 -1.508 40 0 biogenic,in-vitro EAABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNC(=O)c2ccco2)O[C@@H](CO)[C@H]1O ZINC000020464926 212134620 /nfs/dbraw/zinc/13/46/20/212134620.db2.gz NVGVAFRCUILSBI-CBBWQLFWSA-N 1 0 341.408 -1.008 40 0 biogenic,in-vitro EAABRO CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CC[NH+](C)C ZINC000020464961 212135211 /nfs/dbraw/zinc/13/52/11/212135211.db2.gz DGJMLMRTKUAXLX-ZOBORPQBSA-N 1 0 332.445 -1.323 40 0 biogenic,in-vitro EAABRO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1)N1CCOCC1 ZINC000020465003 212134225 /nfs/dbraw/zinc/13/42/25/212134225.db2.gz CYNLWMNDRAHJML-ZOBORPQBSA-N 1 0 329.397 -1.387 40 0 biogenic,in-vitro EAABRO C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1 ZINC000020465102 212135176 /nfs/dbraw/zinc/13/51/76/212135176.db2.gz KTBMLUHERKNRFL-CBBWQLFWSA-N 1 0 337.424 -1.351 40 0 biogenic,in-vitro EAABRO CN1CCN([C@H]2[C@@H](C[NH2+]C3CCOCC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465186 212135190 /nfs/dbraw/zinc/13/51/90/212135190.db2.gz KKUHGHXXNPFDJB-FXUDXRNXSA-N 1 0 329.441 -1.508 40 0 biogenic,in-vitro EAABRO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@H+]1CCC[C@@H]1COC ZINC000020465263 212134979 /nfs/dbraw/zinc/13/49/79/212134979.db2.gz NBGYMUARIPKNAO-RKEKIRQTSA-N 1 0 332.397 -1.651 40 0 biogenic,in-vitro EAABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)CC1 ZINC000020800267 212173667 /nfs/dbraw/zinc/17/36/67/212173667.db2.gz VPKNTLALAYLTSV-LBPRGKRZSA-N 1 0 326.397 -1.486 40 0 EAABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)OC)CC1 ZINC000020800271 212173333 /nfs/dbraw/zinc/17/33/33/212173333.db2.gz VPKNTLALAYLTSV-GFCCVEGCSA-N 1 0 326.397 -1.486 40 0 EAABRO C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034317953 374266847 /nfs/dbraw/zinc/26/68/47/374266847.db2.gz LOGFVTREOLYCPF-USZNOCQGSA-N 1 0 344.412 -1.616 40 0 EAABRO C[C@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034317954 374267433 /nfs/dbraw/zinc/26/74/33/374267433.db2.gz LOGFVTREOLYCPF-WHOHXGKFSA-N 1 0 344.412 -1.616 40 0 EAABRO C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034317955 296199102 /nfs/dbraw/zinc/19/91/02/296199102.db2.gz LOGFVTREOLYCPF-WISYIIOYSA-N 1 0 344.412 -1.616 40 0 EAABRO Nc1nc2c(c(=O)[nH]1)n(CCO)c[n+]2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000034713954 212984546 /nfs/dbraw/zinc/98/45/46/212984546.db2.gz YPMRJQYICZGMGV-TXRROPDSSA-O 1 0 328.305 -3.802 40 0 EAABRO O=C(NCCCN1CCOCC1)C(=O)NCCN1CCOCC1 ZINC000038717978 374263146 /nfs/dbraw/zinc/26/31/46/374263146.db2.gz YOKDNAKTSKWOOY-UHFFFAOYSA-N 1 0 328.413 -1.727 40 0 EAABRO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039592645 414884469 /nfs/dbraw/zinc/88/44/69/414884469.db2.gz WFAUDCSNCWJJAA-YFKTTZPYSA-N 1 0 344.412 -1.616 40 0 EAABRO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000039592652 414884162 /nfs/dbraw/zinc/88/41/62/414884162.db2.gz WFAUDCSNCWJJAA-BJDJZHNGSA-N 1 0 344.412 -1.616 40 0 EAABRO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O)O[C@H]21 ZINC000057406608 290836168 /nfs/dbraw/zinc/83/61/68/290836168.db2.gz UNFWWIHTNXNPBV-CNORRUIVSA-N 1 0 332.353 -2.926 40 0 EAABRO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@H]21 ZINC000057406609 374292261 /nfs/dbraw/zinc/29/22/61/374292261.db2.gz UNFWWIHTNXNPBV-ZGLSLNOISA-N 1 0 332.353 -2.926 40 0 EAABRO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]21 ZINC000057406610 374293101 /nfs/dbraw/zinc/29/31/01/374293101.db2.gz UNFWWIHTNXNPBV-ZNKQYIIUSA-N 1 0 332.353 -2.926 40 0 EAABRO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@H]21 ZINC000057406611 374292538 /nfs/dbraw/zinc/29/25/38/374292538.db2.gz UNFWWIHTNXNPBV-KVOWPVTRSA-N 1 0 332.353 -2.926 40 0 EAABRO CCOCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000062720599 375182368 /nfs/dbraw/zinc/18/23/68/375182368.db2.gz NUHRBGGMUZUQAA-UHFFFAOYSA-N 1 0 336.396 -1.120 40 0 EAABRO CS(=O)(=O)CC[C@H](NC(=O)C1=C[C@@H]([NH3+])[C@@H](O)[C@H](O)C1)C(N)=O ZINC000067879738 215238761 /nfs/dbraw/zinc/23/87/61/215238761.db2.gz RNVUITUIMXARAQ-UTINFBMNSA-N 1 0 335.382 -3.230 40 0 biogenic,in-vitro EAABRO CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@]3(O)O[C@@H]12 ZINC000071789713 563965841 /nfs/dbraw/zinc/96/58/41/563965841.db2.gz UNFWWIHTNXNPBV-OLGWKJQTSA-N 1 0 332.353 -2.926 40 0 in-vitro EAABRO CN[C@H]1[C@H]2O[C@@]3(O)C(=O)C[C@H](C)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]([NH2+]C)[C@H]1O ZINC000071789715 563965843 /nfs/dbraw/zinc/96/58/43/563965843.db2.gz UNFWWIHTNXNPBV-GFKZZPJFSA-N 1 0 332.353 -2.926 40 0 in-vitro EAABRO CN[C@H]1[C@H]2O[C@@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@@H]2[C@@H](O)[C@@H]([NH2+]C)[C@H]1O ZINC000071789716 563965829 /nfs/dbraw/zinc/96/58/29/563965829.db2.gz UNFWWIHTNXNPBV-DIIWPAPESA-N 1 0 332.353 -2.926 40 0 in-vitro EAABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCOCC2)[C@@H]1O)N1CCOCC1 ZINC000077264971 202391342 /nfs/dbraw/zinc/39/13/42/202391342.db2.gz FXGXAZWYLCFEJX-MCIONIFRSA-N 1 0 329.397 -1.075 40 0 biogenic,in-vitro EAABRO O=C(NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O)N1CCOCC1 ZINC000077265042 374824654 /nfs/dbraw/zinc/82/46/54/374824654.db2.gz XFEGDLWGHSIZJC-UPJWGTAASA-N 1 0 325.369 -1.331 40 0 biogenic,in-vitro EAABRO O=C(NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)N1CCOCC1 ZINC000077265047 374824124 /nfs/dbraw/zinc/82/41/24/374824124.db2.gz QXKDQSQQAWSONM-WZRBSPASSA-N 1 0 325.369 -1.331 40 0 biogenic,in-vitro EAABRO Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O ZINC000077265055 374824450 /nfs/dbraw/zinc/82/44/50/374824450.db2.gz IPMCRNJLEPXJOI-BZPMIXESSA-N 1 0 339.396 -1.320 40 0 biogenic,in-vitro EAABRO CN1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)CC1 ZINC000077265462 374823628 /nfs/dbraw/zinc/82/36/28/374823628.db2.gz FANCTGMNMNFEON-KFWWJZLASA-N 1 0 342.440 -1.160 40 0 biogenic,in-vitro EAABRO CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCCCC[NH3+] ZINC000077269473 563968642 /nfs/dbraw/zinc/96/86/42/563968642.db2.gz NLQMXQHRYQBRAG-DKTYCGPESA-N 1 0 333.385 -2.435 40 0 in-vitro EAABRO [NH3+]CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)[O-] ZINC000097730338 374346550 /nfs/dbraw/zinc/34/65/50/374346550.db2.gz MVORZMQFXBLMHM-GHMZBOCLSA-N 1 0 340.384 -1.906 40 0 in-man EAABRO [NH3+]CCCC[C@H](NC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)C[NH3+])C(=O)[O-] ZINC000103638763 219318704 /nfs/dbraw/zinc/31/87/04/219318704.db2.gz GOIFQVQMXRRUSW-VWYCJHECSA-N 1 0 340.384 -2.000 40 0 EAABRO [NH3+]CCCC[C@H](NC(=O)[C@H](C[C@H]1C=NC=N1)NC(=O)C[NH3+])C(=O)[O-] ZINC000103638770 303375923 /nfs/dbraw/zinc/37/59/23/303375923.db2.gz GOIFQVQMXRRUSW-DCAQKATOSA-N 1 0 340.384 -2.000 40 0 EAABRO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](CC(C)C)C2)C1=O ZINC000225387358 415306127 /nfs/dbraw/zinc/30/61/27/415306127.db2.gz LSZUJRVRTASAPU-NEPJUHHUSA-N 1 0 339.392 -1.326 40 0 biogenic,in-vitro EAABRO O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH2+]C2)C1=O ZINC000225395150 375186969 /nfs/dbraw/zinc/18/69/69/375186969.db2.gz YXAUPNACGNBNLG-NEPJUHHUSA-N 1 0 336.392 -1.855 40 0 biogenic,in-vitro EAABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1S(=O)(=O)CCN1C(=O)CCC1=O ZINC000257206481 244137486 /nfs/dbraw/zinc/13/74/86/244137486.db2.gz BDQZKFZXXPENTL-ZJUUUORDSA-N 1 0 346.409 -1.868 40 0 EAABRO [NH3+]CCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1 ZINC000257210642 244151159 /nfs/dbraw/zinc/15/11/59/244151159.db2.gz BVOVBEWAJPAIOV-YUMQZZPRSA-N 1 0 347.169 -1.196 40 0 EAABRO COCC(=O)NC[C@@]1(O)CC[N@H+](Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1O ZINC000257211897 244152573 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WJXWRYBKKGBURV-GFCCVEGCSA-N 1 0 346.453 -1.322 40 0 EAABRO CS(=O)(=O)N1CCN(C(=O)CC[NH+]2CCCC2)C[C@H](C(N)=O)C1 ZINC000257323383 295521934 /nfs/dbraw/zinc/52/19/34/295521934.db2.gz WJXWRYBKKGBURV-LBPRGKRZSA-N 1 0 346.453 -1.322 40 0 EAABRO Cn1c2c(ncn2[C@@H]2CN(C(=O)CC[NH3+])C[C@H]2O)c(=O)n(C)c1=O ZINC000257325122 414941544 /nfs/dbraw/zinc/94/15/44/414941544.db2.gz WROHBSJOOWPPFF-RKDXNWHRSA-N 1 0 336.352 -2.473 40 0 EAABRO CN(C)S(=O)(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257325851 414942674 /nfs/dbraw/zinc/94/26/74/414942674.db2.gz WUSLGSUSVHFQHO-LLVKDONJSA-N 1 0 334.442 -1.309 40 0 EAABRO CN(C)S(=O)(=O)N1CC[N@@H+](C2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257325852 414942740 /nfs/dbraw/zinc/94/27/40/414942740.db2.gz WUSLGSUSVHFQHO-NSHDSACASA-N 1 0 334.442 -1.309 40 0 EAABRO CC(=O)NCC(=O)N1CC[C@](O)(C[NH+]2CCC(NC(C)=O)CC2)C1 ZINC000257327963 414942859 /nfs/dbraw/zinc/94/28/59/414942859.db2.gz XDNXNNNSYJJJSX-INIZCTEOSA-N 1 0 340.424 -1.314 40 0 EAABRO CC(=O)NCC(=O)N1CC[C@@](O)(C[NH+]2CCC(NC(C)=O)CC2)C1 ZINC000257327964 414941638 /nfs/dbraw/zinc/94/16/38/414941638.db2.gz XDNXNNNSYJJJSX-MRXNPFEDSA-N 1 0 340.424 -1.314 40 0 EAABRO O=C(CN1CCN(CCO)CC1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257339930 374609744 /nfs/dbraw/zinc/60/97/44/374609744.db2.gz ZDUCCXFTUIZBQV-KRWDZBQOSA-N 1 0 340.468 -1.345 40 0 EAABRO O=C(CN1CCN(CCO)CC1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257339931 374609957 /nfs/dbraw/zinc/60/99/57/374609957.db2.gz ZDUCCXFTUIZBQV-QGZVFWFLSA-N 1 0 340.468 -1.345 40 0 EAABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1 ZINC000575421315 374756598 /nfs/dbraw/zinc/75/65/98/374756598.db2.gz HUZHEPUHWUKYND-NEPJUHHUSA-N 1 0 334.419 -1.206 40 0 EAABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 ZINC000575421316 374756408 /nfs/dbraw/zinc/75/64/08/374756408.db2.gz HUZHEPUHWUKYND-NWDGAFQWSA-N 1 0 334.419 -1.206 40 0 EAABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccccc1 ZINC000575421323 374755638 /nfs/dbraw/zinc/75/56/38/374755638.db2.gz HUZHEPUHWUKYND-RYUDHWBXSA-N 1 0 334.419 -1.206 40 0 EAABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccccc1 ZINC000575421325 374755537 /nfs/dbraw/zinc/75/55/37/374755537.db2.gz HUZHEPUHWUKYND-VXGBXAGGSA-N 1 0 334.419 -1.206 40 0 EAABRO CNC(=O)[C@@H]1CN(C(=O)C2([NH3+])CCCC2)CCN(S(C)(=O)=O)C1 ZINC000585182329 374336704 /nfs/dbraw/zinc/33/67/04/374336704.db2.gz MZVGECFDRLWXIF-LLVKDONJSA-N 1 0 346.453 -1.276 40 0 EAABRO CNC(=O)[C@H]1CN(C(=O)C2([NH3+])CCCC2)CCN(S(C)(=O)=O)C1 ZINC000585182330 374336230 /nfs/dbraw/zinc/33/62/30/374336230.db2.gz MZVGECFDRLWXIF-NSHDSACASA-N 1 0 346.453 -1.276 40 0 EAABRO CNC(=O)[C@H]1CN(S(C)(=O)=O)CC[N@H+](CC2(O)CCOCC2)C1 ZINC000585263116 374344067 /nfs/dbraw/zinc/34/40/67/374344067.db2.gz MAWYPIBXDCTFLZ-GFCCVEGCSA-N 1 0 349.453 -1.533 40 0 EAABRO CNC(=O)[C@@H]1CN(S(C)(=O)=O)CC[N@H+](CC2(O)CCOCC2)C1 ZINC000585263117 374344700 /nfs/dbraw/zinc/34/47/00/374344700.db2.gz MAWYPIBXDCTFLZ-LBPRGKRZSA-N 1 0 349.453 -1.533 40 0 EAABRO NC(=O)[C@@H]([NH3+])CCC(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1 ZINC000585285767 374345789 /nfs/dbraw/zinc/34/57/89/374345789.db2.gz RUFGJPFNGGVQCZ-SLEUVZQESA-N 1 0 334.376 -1.048 40 0 EAABRO NC(=O)CC[NH2+]C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585290437 374345857 /nfs/dbraw/zinc/34/58/57/374345857.db2.gz BFRQYZXEUDGKLI-OCCSQVGLSA-N 1 0 343.405 -1.752 40 0 EAABRO C[NH+](C)C/C=C/C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000585290647 374346643 /nfs/dbraw/zinc/34/66/43/374346643.db2.gz ZJIXFHHLZKAGSD-RBUHOSLGSA-N 1 0 327.425 -1.241 40 0 EAABRO C[N@H+](CCO)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291032 374346082 /nfs/dbraw/zinc/34/60/82/374346082.db2.gz HXBGHIURNRVODY-KGLIPLIRSA-N 1 0 330.406 -1.293 40 0 EAABRO CN(C)CC[NH2+]C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291325 374345719 /nfs/dbraw/zinc/34/57/19/374345719.db2.gz NOMGYDXELMOQBH-CABCVRRESA-N 1 0 343.449 -1.066 40 0 EAABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCCO)C1 ZINC000585292194 374346477 /nfs/dbraw/zinc/34/64/77/374346477.db2.gz YFQMACDKOOMOBJ-KGLIPLIRSA-N 1 0 330.406 -1.245 40 0 EAABRO [NH3+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O ZINC000604381861 374545600 /nfs/dbraw/zinc/54/56/00/374545600.db2.gz RYMAONIBMPVQPB-ZDHGETPDSA-N 1 0 334.394 -2.122 40 0 biogenic,in-vitro EAABRO C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000644163629 374407852 /nfs/dbraw/zinc/40/78/52/374407852.db2.gz WFAUDCSNCWJJAA-QCNOEVLYSA-N 1 0 344.412 -1.616 40 0 EAABRO C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000644163630 374407034 /nfs/dbraw/zinc/40/70/34/374407034.db2.gz WFAUDCSNCWJJAA-USZNOCQGSA-N 1 0 344.412 -1.616 40 0 EAABRO