8576 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 8 8 8 8 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 1 1 1 1 1 1 -1 2 -1 3 -1 4 -1 9 -1 10 -1 14 1 15 1 16 1 17 1 18 1 19 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 17 18 19 20 20 21 21 22 23 24 25 26 26 27 27 28 28 29 29 14 15 16 17 14 15 16 17 18 19 18 19 20 21 32 22 23 24 25 30 31 22 24 23 25 26 27 28 29 30 33 31 34 30 35 31 36 1 1 1 1 2 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 2 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 6.7909 2.6697 2 7.5525 7.0917 2.9705 2.866 6.2257 3.732 5.3234 5.4641 6.951 4.5981 6.4489 3.3125 2.866 6.5677 4.5981 5.9662 4.5981 4.9401 5.4641 4.2973 3.732 5.9249 5.4641 4.6393 3.732 6.2669 4.5981 5.6241 4.0611 6.001 4.2408 3.1951 6.8775 -2.6258 2.2857 -1.5124 0.5085 -0.92 0.58 -0.0124 -0.6048 -4.5124 4.5124 -4.5124 3.92 -0.0124 -1.6861 1.5197 -1.0124 0.3349 -4.0124 3.7464 -1.0124 0.9273 -1.5124 1.6933 -1.5124 1.1009 -2.5124 2.633 -2.5124 2.0406 -3.0124 2.8067 0.2976 -2.8224 3.108 -2.8224 2.1483 8 8 8 8 8 8 8 8 8 8 8 8 20 20 21 21 22 23 24 25 26 27 28 29 22 24 23 25 26 27 28 29 30 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 662 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 1 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 000003718073BC00000000000000000000000000000000000000306000000000000000014000001C0014000000080881100030C082D0400081002442430082000021020020880000748A086062C0D1D1942008608080C8C8071000000000008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitro-<I>N</I>-(2,4,6-trinitrophenyl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipicrylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBCIHIVRDWLAME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.99961862 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H5N7O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 287 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.99961862 31 0 0 0 0 0 0 0 1 2