68858974 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 17 8 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 1 2 2 3 4 4 5 5 6 7 7 8 9 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 68 15 44 20 22 51 26 52 23 31 57 32 64 65 66 67 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 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 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 2 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 68 0 7.1145 7.9806 5.8894 9.729 4.4504 11.5662 4.4543 8.052 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 5.6881 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 8.5889 7.5151 1 5.06 4.621 5.121 5.0992 5.1556 2.0968 5.1986 5.1451 7.5616 10.12 1.0864 1.0433 3.6485 2.621 3.621 2.121 2.621 2.0863 3.621 4.121 2.0863 4.1556 2.6002 2.6002 3.6418 4.1556 3.6418 2.0432 0.5764 0.5964 4.1987 4.1451 2.5785 3.6635 0.5333 0.5533 1.771 1.646 1.646 1.771 1.7711 1.6165 1.6073 5.0959 1.1097 0.2602 0.0431 0.0559 0.2926 1.1369 5.2139 5.4718 2.2664 3.9755 3.9605 3.0285 5.5148 0 0.2171 1.0666 1.0938 0.2496 0.0129 7.8716 7.8716 10.43 10.43 5.06 6 6 6 6 8 8 8 8 8 8 14 15 17 18 24 24 27 28 31 33 37 2 40 11 27 28 31 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 971 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00040000000000000000000000000000000000306081000000000000810000001E00100800000D6CC1980432C6834002008802A5525002820000212200088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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;dihydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27N3O7.ClH.2H2O/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);1H;2*1H2/t9-,11-,17-,23-;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZVXJEMMCBXCUJO-ZMKIAWMISA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.1827073 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H32ClN3O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.1827073 36 4 4 0 0 0 0 0 4 -1