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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 16.7375 15.0425 15.0055 15.7452 14.2587 16.7375 15.0055 13.2734 15.8715 12.4074 13.2734 18.4696 18.4696 16.7375 15.0055 14.1395 8.2594 2.269 0.5369 5.6811 6.3024 4.0812 2.269 4.0812 1.403 17.6386 16.7625 16.7745 17.6347 17.6625 18.5505 17.6751 18.5626 16.7668 16.7467 17.6427 18.5428 15.8125 18.5468 16.7375 15.9066 18.6227 15.8 15.8984 18.6202 15.9027 15.7928 17.6469 15.7719 18.675 18.1817 16.7052 18.5029 14.772 15.2586 15.8715 15.8715 15.0055 14.1395 14.1395 16.7375 13.2734 17.6036 17.6036 15.8715 16.7375 15.0055 5.0132 6.6596 5.3239 6.9702 5.3704 4.3919 6.613 3.135 7.5916 5.9452 3.135 4.6648 2.269 7.9022 6.2559 7.2344 1.403 2.269 0.5369 9.2379 17.509 18.4019 19.1626 18.7528 18.7784 19.1722 16.0206 18.7496 19.154 15.6102 15.2005 19.1572 18.7581 17.2751 18.7327 19.2329 18.5127 15.1904 15.5842 16.2104 15.3626 15.5863 18.5149 19.2312 18.7255 15.3646 15.18 15.595 18.2573 17.8582 18.6798 19.295 18.6703 17.6472 18.4959 18.7163 17.1006 16.3024 18.8191 19.0362 18.1867 14.7624 14.1521 14.7816 15.8715 16.4084 15.4269 15.5424 14.1395 13.6025 17.2745 14.4685 13.2734 18.1405 17.6036 11.8705 15.3346 16.2006 18.4696 19.0065 17.2745 15.5424 4.4663 4.6307 6.6801 7.2734 5.3033 4.7101 7.5172 7.3528 5.391 5.9842 4.3713 3.7781 5.3385 5.2848 8.5089 5.8418 7.427 1.649 2.269 2.889 0.8469 0 0.2269 9.3658 9.8446 9.11 6.31 10.5002 6.31 16.8819 15.9928 4.31 3.31 4.31 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 11.1155 7.89 4.89 8.802 10.7031 6.6948 4.89 5.0853 6.39 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 4.81 4.31 5.81 4.81 3.31 6.31 2.81 1.81 1.81 1.31 1.31 9.5463 9.0082 10.4969 9.9588 7.8515 7.6453 11.6536 6.39 11.8598 12.3979 5.39 5.89 6.89 12.8103 13.3484 13.5546 5.39 3.89 6.89 11.3217 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 5.12 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 6.12 2.12 1 3.93 1.62 0 0 9.8384 9.0584 8.3886 8.9209 11.1165 10.5842 9.6668 10.4467 7.2318 7.7642 8.265 7.7326 12.27 5.89 12.9382 13.8099 14.144 3.89 3.27 3.89 7.427 7.2 6.3531 10.7151 11.4496 11.9284 8 8 8 8 8 8 8 8 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 8 8 8 8 8 8 8 8 22 22 23 23 24 24 25 25 26 27 28 29 30 35 36 40 49 56 57 58 59 60 61 63 64 65 66 74 74 75 75 76 77 81 82 75 79 78 84 78 79 80 84 42 44 88 45 89 94 53 1 54 1 6 7 62 8 6 12 13 67 14 76 77 78 80 81 82 83 83 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE000000000000000000000000000001600000003C78D1A30000000058C1C000001E00000800000F1CF1960737FE970C1600A803A7F37C0282882D3732A009D801EF7CC89F7E3EC4F9BFB770A86DE733DFE967DAECFCCF8000000000001000C000060000302000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;7-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;7-[2-[4-(2-methoxyphenyl)piperazino]ethyl]-1,3-dimethyl-xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H62O16.C20H26N6O3/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;1-22-18-17(19(27)23(2)20(22)28)26(14-21-18)13-10-24-8-11-25(12-9-24)15-6-4-5-7-16(15)29-3/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);4-7,14H,8-13H2,1-3H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPJOLKDZWZNPPK-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1220.61042460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H88N6O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1221.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 341 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1220.61042460 87 19 19 0 0 0 0 0 2 -1