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4.4894 8.398 5.6546 2.7112 7.4725 9.9229 4.7986 7.7114 5.6651 6.709 6.0981 5.3059 12.5594 11.4086 12.8262 8.69 5.1491 4.905 6.8456 4.7129 12.3481 10.4138 13.5114 11.9937 4.9475 3.9112 6.644 3.7191 13.089 10.004 14.2523 11.5839 5.6949 3.3182 14.0411 10.589 13.6328 10.2766 13.4941 11.2738 12.5413 13.0026 11.7653 12.2266 4.6856 5.2727 7.434 4.9614 11.7578 10.0511 13.6424 12.6105 4.3591 3.6627 7.1074 3.3514 12.958 9.3871 14.8426 11.9466 5.5699 2.702 14.5004 10.3349 14.1653 13.0135 9.8143 10.4333 12.2472 13.4762 11.2917 12.5208 1.0139 -2.2537 2.5488 -2.0603 3.2526 0.8011 -0.9234 3.5837 2.5895 -1.4234 0.0766 2.8956 -1.4302 3.2304 2.2412 -0.9234 1.5582 -2.4649 0.5766 0.5835 0.5716 3.0505 3.3578 3.9935 2.191 0.0766 -0.2186 3.1337 1.8612 -2.4718 -1.4205 2.1459 1.6181 -1.458 1.6251 1.2058 0.6954 -2.9926 1.5205 -2.572 1.89 0.6113 -0.6947 1.1691 0.2331 0.8426 0.0975 -0.9442 -2.4955 -0.3489 -1.7061 -3.913 -6.73 -4.0028 -1.1168 -3.6042 -2.2531 2.3849 -0.5955 -1.8251 -3.511 -4.4977 -6.1382 -3.2684 -4.3003 -2.7944 -4.5114 -5.3431 -5.0993 -5.0169 1.551 0.6825 4.6652 4.9057 1.8328 -1.5244 1.8662 1.5986 2.2154 -0.1227 5.6426 5.0068 4.3594 5.7167 2.8456 1.7096 3.1948 -0.0118 6.3142 5.919 5.031 6.6288 3.51 0.9044 6.0084 6.73 0.0421 -2.6821 -0.9478 -2.75 -1.2498 -1.8181 -1.8796 -2.448 1.4543 2.0979 2.02 -0.6907 5.8322 4.504 3.7534 5.654 3.041 2.2776 3.6067 -0.511 6.9202 5.9817 4.8414 7.1317 4.1172 0.9732 6.4249 7.2955 -0.2755 0.0121 -3.0952 -2.0822 -0.704 -2.2182 -1.4795 -2.9938 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 38 39 40 41 42 43 43 44 45 46 46 47 48 49 49 50 50 51 52 52 53 53 54 54 55 56 56 57 60 61 62 63 64 65 66 67 68 69 71 71 72 72 73 73 74 74 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 99 99 100 100 101 102 13 15 17 18 19 20 23 28 27 30 22 25 31 36 26 34 29 37 38 40 26 33 27 35 23 32 41 29 39 42 43 31 45 46 38 49 52 33 35 39 40 48 41 37 53 50 54 42 56 44 47 44 51 45 57 47 55 48 60 51 61 55 62 57 63 64 62 63 61 65 60 65 66 64 66 67 68 69 67 70 68 69 70 70 77 79 78 80 81 83 82 84 85 86 87 88 89 90 91 92 93 94 93 94 95 96 95 96 101 102 103 104 103 104 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F38000000000000000000000000000001830408103060C1830000000040015400001E00000000000E88A198023008C2000400A80320F20C04820000200000088801200C8808263280B11982300064C00108A80798D9F19FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C98H28N2O4/c101-91-89-93-81-65-49-37-35-33-34-36-38-40-46-57-43(36)51(41(33)49)69(81)74(57)86-79-58(46)48-55(40)78-77-54(38)44(34)56-42(35)52-45-39(37)50-47-53(45)67-68-61-59(47)71(83(93)66(50)65)76-64(61)62-63(80(79)88(76)96(86,93)98(99-89,31-17-9-3-10-18-31)32-19-11-4-12-20-32)60(48)75-72(62)84(68)94-82(67)70(52)73(56)85(77)95(94,87(75)78)97(29-13-5-1-6-14-29,30-15-7-2-8-16-30)100-90(94)92(102)104-26-28-23-21-27(22-24-28)25-103-91/h1-24H,25-26H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIRUFCILPCOHKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 21.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1297.20826221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C98H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%10=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%10=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1296.20490738 104 4 0 4 0 0 0 0 1 -1