6441444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 30 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 4 -1 8 -1 10 -1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 12 13 14 24 25 26 24 25 26 27 27 28 28 15 17 22 16 19 20 18 21 23 16 29 30 31 32 18 33 34 35 36 24 37 38 25 39 40 26 41 42 27 43 44 28 45 46 6 6 6 6 6 6 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 4.5388 4.2902 4.2292 3.5878 2.2064 2.2648 2 6.8614 5.1388 6.0524 4.3298 5.3479 3.7298 4.5388 5.0388 4.0388 6.1506 5.8426 2.4019 2.9271 3.5878 6.1569 5.3479 2.7942 3.2351 3 6.0524 5.2433 5.6453 4.974 4.1036 3.4324 6.7166 6.4616 5.7953 6.4507 2.1554 1.8168 2.616 2.3611 3.0508 3.84 6.4287 6.7529 5.9438 5.6196 0.2061 -1.2709 -0.7385 0.5151 -2.1535 -0.9796 -0.2939 2.964 2.7829 -2.964 -2.7829 0.7939 0.7939 -0.7939 1.745 1.745 0.2075 -0.7377 0.101 0.2075 -1.1029 1.3817 -1.3817 -1.3445 -0.7377 -0.2939 2.3762 -2.3762 1.8738 2.3615 2.3615 1.8738 -0.0455 0.7438 -1.3559 -0.8582 0.6699 -0.104 0.7438 -0.0455 -1.4129 -1.6693 0.8244 1.5526 -1.5526 -0.8244 -3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733C00000000020000000000000000000162C58B16000000000000162C00000000001E00000000000000C180040008030000000800009008000000000000000000008800000240000000201000000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H23N3O10.Zn/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+2/p-5 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVJDUBUJJFBKLD-UHFFFAOYSA-I Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.028361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H18N3O10Zn-3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.028361 28 0 0 0 0 0 0 0 2 -1