56841994 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 17 17 16 16 15 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 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 6 1 20 -1 1 2 3 3 3 3 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 23 24 24 24 25 25 26 26 27 27 27 28 28 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 38 39 39 40 40 40 41 41 42 42 43 43 44 45 46 47 47 48 49 49 49 50 50 51 52 53 53 54 55 56 56 57 57 58 59 59 59 60 60 60 61 61 61 62 62 63 63 63 64 64 65 65 65 66 66 67 67 67 68 68 69 69 69 70 70 70 71 72 74 64 66 20 21 22 67 68 123 18 19 25 26 20 34 39 39 43 33 86 42 94 44 95 46 96 45 50 98 51 52 55 59 62 73 41 92 93 60 63 65 112 28 69 70 29 130 71 71 74 72 74 73 132 133 35 36 45 35 37 75 76 77 38 78 79 38 44 46 40 80 41 81 82 42 83 43 84 49 85 47 50 48 48 51 52 87 88 89 90 91 53 54 54 55 56 57 58 97 58 99 100 101 102 103 61 104 105 62 106 107 108 109 64 110 111 113 114 66 115 116 117 118 68 119 120 121 122 124 125 126 127 128 129 72 73 131 1 1 1 2 2 1 1 1 1 2 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 5 18 19 25 26 3 1 33 9 36 35 45 2 1 34 7 35 37 75 1 1 39 7 40 8 80 2 1 41 24 40 42 83 1 1 42 10 41 43 84 1 1 43 8 49 42 85 2 1 29 -1 28 71 72 30 2 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 10.548 14.0121 2.3291 4.9272 14.0121 0.597 12.0843 10.3523 13.3758 8.6202 12.9711 16.4581 13.8891 15.8889 13.7976 17.3449 14.6602 14.8782 14.5121 1.4631 1.8291 2.8291 3.7921 10.3523 13.1461 13.5121 1.2039 2.155 2.8981 4.1582 5.4672 5.5242 13.8624 12.9503 12.9543 14.7543 13.8544 14.7262 11.2183 11.2183 10.3523 9.4862 9.4862 13.8428 14.3757 15.5863 14.703 15.5748 8.6202 15.3756 14.6749 16.4789 15.5668 16.4748 15.5375 17.4166 16.4665 17.4124 14.6371 13.1461 14.0121 14.8782 12.2801 11.4141 14.0121 13.5121 3.1951 4.0611 0.4608 0.996 3.8492 4.6582 4.6582 5.1582 12.9515 12.3431 12.7475 14.979 15.362 11.7552 11.4303 11.8289 10.8892 9.4862 9.4862 12.7559 8.9302 8.0833 8.3102 15.9548 15.2585 9.8153 10.8892 8.0833 12.9639 16.4653 17.9535 16.5088 16.457 17.9469 15.2569 14.6227 14.0172 12.9341 12.5355 14.4107 13.6136 15.4887 15.0902 11.8816 12.6786 12.8921 11.8126 11.0155 14.4871 14.4871 13.0372 13.0372 3.5936 2.7966 3.6626 4.4597 5.4641 0.0459 0 0.8756 1.6024 0.8671 0.3895 2.2839 5.5226 5.5242 6.0611 3.4641 0 5.8721 6.3721 3.4641 5.8721 11.745 11.745 8.8194 9.745 13.2522 11.2924 7.9612 7.992 14.7933 12.7996 16.416 3.9641 2.5981 5.3721 6.7381 5.006 12.4096 8.745 3.9641 2.5981 10.2707 9.9617 10.6308 9.3707 10.3218 12.4096 9.693 11.245 10.2034 10.2311 11.7623 11.2724 11.245 10.245 9.745 10.245 11.245 12.7623 8.8348 11.7824 13.2723 12.7823 11.745 8.8502 14.3135 13.2996 14.8516 14.3413 15.9362 14.8801 16.4967 15.9651 17.4158 4.9641 5.4641 4.9641 3.4641 3.9641 1.732 0.866 6.3721 5.8721 9.6016 11.2488 10.3218 10.9096 11.9096 9.3707 11.865 10.3071 9.6189 9.6533 10.3537 10.935 9.6624 10.3527 9.435 9.625 11.865 8.8098 12.2819 12.055 11.2081 9.0712 9.4591 8.435 8.435 10.055 13.8722 10.6725 14.5701 8.0016 17.1166 16.2792 17.4301 18.0356 17.4014 5.5467 4.8564 5.939 5.939 4.8564 5.5467 2.9892 2.9892 2.5981 4.439 4.439 1.3335 2.1306 1.2646 0.4675 6.847 6.847 5.3971 5.3971 6.0621 10.0623 9.1867 9.1408 11.3778 11.8553 11.1199 9.3552 8.8692 13.0296 12.0996 3 6 6 8 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 5 33 34 37 37 38 39 41 42 43 44 46 47 53 53 54 55 56 57 26 9 7 38 44 46 7 24 10 49 47 48 48 54 55 56 57 58 58 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE226600000000000000000000000001000000003C68C1820000000000C14000001E06188820000C7FF5D847B30E82420716A843A37334F242080124200008A8816E08C81F373E86F51AE6716027F0118FB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;2-sulfanylethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphorinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide;2-mercaptoethanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7<I>S</I>,9<I>S</I>)-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione;<I>N</I>,3-bis(2-chloroethyl)-2-oxo-1,3,2&lambda;<SUP>5</SUP>-oxazaphosphinan-2-amine;(5<I>Z</I>)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-sulfanylethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-sulfanylethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-sulfanylethanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;2-chloroethyl-[3-(2-chloroethyl)-2-keto-1,3,2lambda5-oxazaphosphorinan-2-yl]amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;2-mercaptoethanesulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29NO11.C7H15Cl2N2O2P.C6H10N6O.C2H6O3S2.Na/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;1-12(2)11-10-6-4(5(7)13)8-3-9-6;3-7(4,5)2-1-6;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1-7H2,(H,10,12);3,11H,1-2H3,(H2,7,13);6H,1-2H2,(H,3,4,5);/q;;;;+1/p-1/b;;10-6-;;/t10-,13-,15-,17-,22+,27-;;;;/m0..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XPVFAGULZMMNRQ-SZURENNPSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1149.2482705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H59Cl2N9NaO17PS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CN(C)NN=C1C(=NC=N1)C(=O)N.C1CN(P(=O)(OC1)NCCCl)CCCl.C(CS(=O)(=O)[O-])S.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C1CN(P(=O)(OC1)NCCCl)CCCl.C(CS(=O)(=O)[O-])S.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 410 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1149.2482705 74 7 6 1 1 1 0 0 5 -1