5470332 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 17 16 8 8 8 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 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 13 13 14 15 15 15 16 17 17 19 19 20 20 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 52 18 26 30 10 10 12 13 18 14 18 35 16 21 19 28 29 22 12 14 16 20 15 31 32 17 19 33 34 22 21 24 36 37 23 38 25 23 39 26 40 27 41 27 42 43 44 45 46 47 48 49 50 51 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 47 48 49 50 51 52 4.435 5.8143 1.4061 7.5153 5.7833 6.7203 4.9201 4.9362 8.4639 6.653 5.8022 6.7122 7.5882 4.9362 7.5921 5.8022 4.0702 5.8182 8.46 7.5515 4.0702 6.6604 7.5259 3.1762 3.1762 2.2702 2.2702 9.3318 7.5998 0.5381 7.798 8.1992 7.3822 6.9811 4.3796 8.6698 9.071 8.0981 8.0566 3.1834 3.1834 1.7344 9.6397 9.8699 9.0239 7.9118 7.064 7.2877 0.2302 0 0.8461 5.435 0 8.6025 6.0574 2.5299 2.5428 7.0817 7.0747 4.0332 10.075 3.0363 5.5332 6.0401 7.5783 6.0332 8.5783 4.5332 5.5332 7.6025 9.075 5.5118 4.5332 4.0363 4.5205 6.0679 3.9986 5.554 4.5124 10.5716 10.5783 5.5607 6.9949 7.6836 9.1618 8.473 7.3785 8.4916 9.1803 5.8045 4.2 6.6878 3.3786 4.2004 10.0335 10.8796 11.1098 11.114 10.8904 10.0426 6.0988 5.2528 5.0226 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 14 16 17 17 20 21 22 24 25 26 16 21 12 14 16 20 17 22 21 24 23 25 23 26 27 27 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0004400000000000000000000000000000000003C7881000000000000B1FC00001E04140000000C0CC19E0633C6F3D85400A503246247008288202132292898203E7C9A8C66E2C4F1DB9434286CC093C8E827B0C0F00E00408140040200200081028008040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11H,4,9-10H2,1-3H3,(H,22,29);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVFTVEWXLUPTTN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.1131884 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22ClN5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)NC1=S.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)NC1=S.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.1131884 30 0 0 0 0 0 0 0 2 -1