60143310 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 16 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 4 -1 10 -1 13 -1 17 1 21 1 23 1 1 1 2 2 3 3 4 5 6 7 7 8 8 9 10 11 12 13 14 15 15 15 16 16 17 18 18 18 19 20 20 20 21 22 22 23 24 24 24 25 25 26 27 28 28 28 29 30 30 30 31 31 31 32 32 34 34 35 36 36 36 37 37 38 39 39 40 41 42 42 44 44 45 47 48 49 50 50 50 46 48 25 61 32 33 17 17 33 35 40 38 47 43 21 21 47 23 23 24 26 27 26 29 27 19 31 33 34 43 46 73 40 46 49 48 25 51 52 28 53 30 29 54 55 56 57 58 59 60 32 62 63 64 65 35 66 37 38 39 43 41 67 42 44 68 41 69 45 70 45 71 72 50 49 74 75 76 77 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 25 2 24 28 53 3 1 19 -1 18 34 35 66 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 14.2 13.9504 7.2665 10.5812 11.1164 5.6787 2.5032 12.4109 13.2769 0 0.5352 11.5449 14.3279 12.9267 13.0844 13.5844 11.3243 5.9575 5.0064 15.009 0.7431 15.818 13.9212 13.0844 13.9504 13.8934 12.2754 14.8165 12.5844 14.8445 6.7665 7.5755 6.2665 4.2633 3.3122 14.143 3.0032 13.2769 15.009 1.6942 2.0032 13.2769 14.143 15.009 14.143 15.009 11.5449 14.509 15.509 10.6789 12.4738 12.8724 13.4135 15.1265 15.3534 14.5065 12.22 14.6529 15.4341 15.0361 14.4874 7.1814 6.3516 8.1419 7.8855 4.3922 3.3676 15.5459 1.6388 12.74 15.5459 14.143 15.5459 15.8734 10.9889 10.1419 10.3689 5.7078 10.6914 6.8441 14.1393 12.492 6.0351 7.1563 2.62 4.12 8.1042 6.4569 1.12 8.3814 7.3633 13.1914 14.7302 13.4702 7.7952 8.1042 4.12 7.4351 5.7078 7.4679 12.1914 11.6914 13.7792 13.7792 12.1914 14.7302 13.4702 8.383 7.7952 6.8441 7.4351 7.7441 2.62 8.6951 2.12 2.12 7.7441 8.6951 1.12 3.62 1.12 0.62 5.12 2.12 6.6588 6.6588 2.62 12.2991 11.6088 11.3814 11.6545 12.5014 12.7283 15.2318 12.8805 13.2786 14.0598 10.3814 8.8437 8.8437 7.543 8.3321 6.8286 9.1967 2.43 9.1967 0.81 0.81 0 3.81 7.1604 3.1569 2.93 2.0831 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 15 15 16 16 22 22 25 27 35 36 36 37 38 39 40 42 44 48 46 48 35 40 26 27 26 29 46 49 2 29 37 38 39 41 42 44 41 45 45 49 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 948 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC00400000000000000000000000000162C5890030000000000000000001FC00001E041C0800000C14E1DB063FBF97DC5648AD02B3F77F0492F8AD7D3AB97BC80D3E7CDA8E7EB684BD9B9F3B68EEEF9398E9A7BCC8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one;[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;1-(2-methyl-5-nitro-1-imidazolyl)-2-propanol;3-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;3-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H9N3O5S.C8H7N3O5.C7H11N3O3/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14;1-5(11)4-9-6(2)8-3-7(9)10(12)13/h2-6H,1H3,(H,13,14,17);1-2,5H,3-4H2;3,5,11H,4H2,1-2H3/b;9-5+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GILHVEACLCNSJM-XWINNVNBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 717.14490312 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27N9O13S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 717.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(N1CC(C)O)[N+](=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(N1CC(C)O)[N+](=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 717.14490312 50 1 0 1 1 1 0 0 3 -1