9960704 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 16 16 8 8 8 8 8 8 8 8 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 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 6 -1 9 -1 14 1 17 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 26 27 27 27 28 29 30 30 30 31 32 32 32 33 33 35 35 36 36 37 39 40 41 42 42 42 21 24 38 40 19 20 31 39 34 14 14 39 17 17 18 26 27 25 28 59 28 32 60 29 34 38 69 38 41 40 19 43 44 22 21 23 45 46 23 47 48 25 49 50 51 52 53 54 55 56 57 58 29 61 31 33 34 35 62 63 64 36 65 37 66 37 67 68 42 41 70 71 72 73 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 28 12 13 29 14 61 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 5.4984 7.2151 8.0016 5.426 6.2921 0 1.6942 4.56 7.3431 5.9418 10.5049 2.8532 2.3179 0.9511 8.0241 8.8331 6.9363 9.7617 8.8107 7.1926 6.2416 8.5016 7.5016 4.5474 3.8042 11.4559 10.297 2.11 1.159 7.1581 6.2921 1.5748 8.0241 7.1581 6.2921 8.0241 7.1581 8.0241 4.56 7.5241 8.5241 3.694 9.4706 10.2503 5.753 6.5326 8.8661 7.1372 4.0588 4.8384 4.2928 3.5132 11.2643 12.0456 11.6475 10.9034 10.168 9.6905 2.7243 2.9076 0.6982 1.9896 1.114 1.1599 8.561 5.7551 8.561 7.1581 8.561 8.8885 4.004 3.157 3.384 1.2361 11.7721 0.2882 8.6843 10.1843 0.3601 0 7.1843 14.4457 13.4277 1.2361 1.2872 2.9344 0.6691 10.1843 11.7721 13.5322 0.5669 0.876 0.876 0.5669 1.827 1.827 0.9271 1.5962 0.9271 2.2142 1.9563 1.6473 8.6843 8.1843 3.6036 8.1843 9.6843 7.1843 7.1843 6.6843 11.1843 8.1843 12.7232 12.7232 8.6843 0.0195 0.1852 0.1852 0.0195 2.3286 2.3286 0.5453 0.3796 1.9779 2.1436 0.3374 0.7355 1.5167 2.3431 2.8207 2.0853 0.6807 3.126 2.0621 4.0643 4.0184 3.1428 8.4943 6.8743 6.8743 6.0643 9.8743 13.2248 9.2213 8.9943 8.1474 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 16 16 19 20 22 30 30 31 33 35 36 40 38 40 19 20 38 41 22 23 23 31 33 35 36 37 37 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC0060000000000000000000000000016240000030000000000000000001F000001E04140000000C04C5DA04BF9F93D85448AD02B1F77F0082F8A9753A3969C88D8E3CCA8E6636A4BD3B973B68EEF19338A9A798D9228E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;[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;(Z)-N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-1-<I>N</I>&apos;-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-<I>N</I>-methyl-2-nitroethene-1,1-diamine;[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 (Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;[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 (Z)-N1'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine;[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;dimethyl-[[5-[[2-[[(Z)-1-(methylamino)-2-nitro-vinyl]amino]ethylthio]methyl]-2-furyl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H22N4O3S.C12H9N3O5S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h4-5,9,14-15H,6-8,10H2,1-3H3;2-6H,1H3,(H,13,14,17)/b13-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CKRCOGKOMBYBEY-CHHCPSLASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.16755332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N7O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].CN/C(=C/[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 254 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.16755332 42 0 0 0 1 1 0 0 2 -1