9562059 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 78 79 80 17 17 8 8 8 8 7 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 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 1 1 1 1 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 39 39 39 39 40 40 40 40 37 38 41 79 42 80 41 42 21 23 22 24 23 25 24 26 23 55 56 24 57 58 25 27 59 26 28 60 25 61 62 26 63 64 18 19 43 44 20 45 46 21 47 48 22 49 50 51 52 53 54 29 31 30 32 33 65 34 66 35 67 36 68 37 69 38 70 37 71 38 72 41 73 74 75 42 76 77 78 1 1 1 1 1 1 2 2 1 2 1 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 23 25 13 15 1 1 10 -1 24 26 14 16 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 78 79 80 16.9914 1.403 9.3617 9.3617 8.4957 8.4957 10.0632 4.001 11.7953 2.269 10.9292 3.135 13.5273 1.403 12.6613 3.135 7.4651 6.5991 8.3312 5.7331 9.1972 4.8671 10.9292 3.135 12.6613 2.269 14.3933 1.403 15.2594 2.269 14.3933 0.5369 16.1254 2.269 15.2594 0.5369 16.1254 1.403 7.6297 7.6297 8.4957 8.4957 7.0666 7.8637 6.9976 6.2006 8.7297 7.9326 5.3346 6.1316 8.7987 9.5957 5.2656 4.4685 10.3923 11.4662 3.672 2.5981 13.5273 0.866 13.1982 12.1244 3.672 3.135 15.2594 2.8059 13.8564 0 16.6623 2.8059 15.2594 0 7.9397 7.0928 7.3197 7.9397 7.0928 7.3197 9.8987 9.8987 4 0 10.81 14.8469 9.31 13.3469 6 5.5 6 5.5 4.5 7 6 4 4.5 4 5.5 6 6 5.5 5.5 6 5.5 6 5.5 4.5 5.5 3 6 2.5 4.5 2.5 5.5 1.5 4 1.5 4.5 1 10.81 14.8469 10.31 14.3469 5.025 5.025 6.475 6.475 6.475 6.475 5.025 5.025 5.025 5.025 6.475 6.475 4.19 4.19 7.31 7.31 6.62 4.31 4.19 4.19 4.31 3.38 6.62 2.81 4.19 2.81 5.81 1.19 3.38 1.19 11.3469 11.12 10.2731 15.3839 15.1569 14.31 10.5 14.5369 8 8 8 8 8 8 8 8 8 8 8 8 27 27 28 28 29 30 31 32 33 34 35 36 29 31 30 32 33 34 35 36 37 38 37 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BF800060000000000000000000000000000000000306000000000000000014000001E0210080000080AC1902433C882C00200A80024D26C00820001210700098800006688882022C19B9184200860900248C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(1<I>E</I>)-2-[6-[[amino-[(<I>E</I>)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDRFFJWBUDTUCA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.2454551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H38Cl2N10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.CC(=O)O.C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 252 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.2454551 42 0 0 0 2 2 0 0 3 -1