54676538 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 17 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 2 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 15 15 16 17 17 17 18 18 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 24 26 27 28 28 29 30 31 31 32 33 33 33 34 34 34 35 35 37 38 39 39 40 41 41 42 42 43 43 44 44 45 46 37 12 13 14 41 20 52 21 53 26 62 25 27 30 63 36 38 68 45 72 73 47 74 47 23 33 34 36 66 67 20 21 23 48 25 26 22 49 24 28 50 27 51 25 30 29 29 31 35 36 32 32 37 38 54 55 56 57 58 59 60 61 39 40 40 64 65 42 44 43 69 45 47 46 70 46 71 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 19 20 21 23 48 1 1 20 3 19 25 26 1 1 21 4 22 19 49 2 1 22 21 24 28 50 1 1 23 17 19 27 51 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 8.5194 5.8713 4.0678 4.9338 2.8427 4.9338 1.4037 6.6822 1.4075 8.5194 5.8713 5.8713 6.8713 4.8713 3.2732 4.1392 3.1854 0.5357 4.0678 4.0678 4.9338 5.7998 3.1738 5.7998 4.9338 3.1738 2.2678 6.6938 2.2678 6.6938 7.5998 7.5998 2.3252 4.0572 6.6822 1.4037 8.531 8.531 9.4748 9.4748 5.8713 5.0053 5.0053 6.7373 5.8713 6.7373 4.1392 4.8039 4.3969 5.7933 3.7149 3.6693 5.4707 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 6.1417 7.2155 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.4683 7.2742 7.2742 6.4082 6.4082 2.7363 1.0002 11.8154 4.5779 1.0779 5.0561 5.0779 2.0537 5.1125 5.102 5.1556 7.8154 12.8154 11.8154 11.8154 9.3154 7.8154 1.0433 3.6054 2.5779 3.5779 2.0779 2.5779 2.0432 3.5779 4.0779 4.1126 2.5571 2.0432 3.5987 4.1126 2.5571 3.5987 0.5333 0.5533 1.0433 4.102 2.0002 4.1556 2.5354 3.6204 10.8154 10.3154 9.3154 10.3154 8.8154 9.3154 8.8154 3.0029 1.7679 1.7279 1.7405 5.0528 0.7679 1.0666 0.2171 0 0.0129 0.2496 1.0938 0.7395 0.7271 5.1708 5.4287 2.2233 3.9324 3.9174 2.9854 5.4718 10.6254 10.6254 9.0054 7.5054 13.1254 9.0054 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 23 31 31 32 37 38 39 41 41 42 43 44 45 48 3 4 50 17 32 37 38 39 40 40 42 44 43 45 46 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C004400000000000000000000000000000000003060C1020000000000814000001E06100800000D7EE1D826320F834002828802A1D21872C20040242500088819CE0AC809373E8B973284714027E011099987FEEEF4AE80A001A000190000C140075000320000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfo-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methylidene-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-oxidanyl-5-sulfo-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfo-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVJKUGVVYXCLFV-CCHMMTNSSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 694.0871524 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H27ClN2O14S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 695.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 302 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 694.0871524 47 5 5 0 0 0 0 0 2 -1