70376281 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 17 17 8 8 8 8 8 8 8 8 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 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 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 22 23 24 24 25 26 27 28 29 29 29 30 30 30 31 33 33 34 35 35 35 36 36 36 66 67 15 44 20 22 51 26 52 23 31 57 32 64 65 18 29 30 28 35 36 32 55 56 15 16 18 37 20 22 17 38 39 19 21 40 23 41 20 26 24 42 43 25 25 27 28 32 27 31 33 45 46 47 48 49 50 34 34 53 54 58 59 60 61 62 63 1 1 1 1 2 1 1 1 1 2 1 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 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 15 16 18 37 1 1 15 3 14 20 22 1 1 17 16 19 21 40 1 1 18 11 14 23 41 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 0 7.552 7.1145 7.9806 5.8894 9.729 4.4504 11.5662 4.4543 8.052 6.2321 11.5662 3.5825 7.1145 7.1145 7.9806 8.8466 6.2206 8.8466 7.9806 9.7405 6.2206 5.3145 10.6466 5.3145 9.7405 10.6466 11.5777 5.372 7.1039 11.5777 4.4504 12.5215 12.5215 12.4264 10.6944 7.1211 7.582 8.3791 8.84 5.6867 9.3359 10.1341 6.716 5.0558 4.8386 5.6882 6.8001 7.6444 7.4077 5.2802 10.2623 13.0573 13.0573 3.0467 3.5801 12.0995 12.1102 12.9597 12.7425 10.3907 10.1539 10.9982 8.5889 7.5151 1 8.552 5.06 0 7.1794 7.6794 7.6576 7.714 4.6552 7.7571 7.7035 10.12 3.6448 3.6017 6.2069 5.1794 6.1794 4.6794 5.1794 4.6447 6.1794 6.6794 4.6447 6.714 5.1586 5.1586 6.2002 6.714 6.2002 4.6016 3.1348 3.1548 6.7571 6.7035 5.1369 6.2219 3.0917 3.1118 4.3294 4.2044 4.2044 4.3294 4.3296 4.1749 4.1657 7.6543 3.6681 2.8186 2.6015 2.6144 2.8511 3.6953 7.7724 8.0302 4.8248 6.534 6.519 5.5869 8.0732 2.5584 2.7756 3.625 3.6522 2.808 2.5713 10.43 10.43 5.06 0 6 6 6 6 8 8 8 8 8 8 14 15 17 18 24 24 27 28 31 33 37 3 40 11 27 28 31 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 971 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00060000000000000000000000000000000000306081000000000000810000001E00100800000D6CC1980432C6834002008802A5525002820000212200088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-4,7-bis(dimethylamino)-1,10,11,12<I>a</I>-tetrahydroxy-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;hydrate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O7.2ClH.H2O/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;;;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);2*1H;1H2/t9-,11-,17-,23-;;;/m0.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBPOVHLWNXZVJD-ZMKIAWMISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.1488203 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H31Cl2N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.1488203 36 4 4 0 0 0 0 0 4 -1