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9.2522 10.1083 10.2978 2.4872 -0.1821 0.2628 0.7628 -2.6142 2.2974 0.2281 0.7628 0.7419 0.2559 -0.7788 1.7836 -3.3307 -2.3166 -0.8859 1.7628 -1.9181 -1.3065 -0.7857 -3.657 3.2066 1.7628 -1.1082 -0.139 1.0906 2.2628 -3.4132 2.2577 -1.8249 2.5287 -2.8116 -1.4048 1.0525 3.8771 3.3043 -0.8094 1.4675 0.5693 2.2696 -2.8253 3.5473 1.3372 -4.4521 -5.0439 -0.02 3.832 0.9915 3.3112 4.9165 -1.5823 2.3816 3.2443 -2.2268 2.8919 4.7367 -0.567 4.2756 2.8552 3.5762 1.9192 5.0439 3.9273 0.2657 4.4475 4.8198 4.5817 3.4817 2.8939 -0.7338 -0.1382 -1.732 -0.9814 -0.2276 0.9093 0.1196 1.548 -3.9464 -2.9149 -0.3506 -4.2544 3.7969 0.5506 1.3557 -2.8138 2.8756 2.2515 -2.4165 -1.8642 -1.2186 0.6232 1.197 4.4333 3.5465 4.0983 3.4169 2.3276 3.1461 3.4603 -0.8783 -0.1651 0.0993 0.4671 -1.6943 -2.3508 -1.7696 -1.3147 -1.5042 -0.6481 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 3 8 8 8 8 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 3 4 5 6 7 9 10 12 13 14 19 20 21 22 22 26 27 29 29 30 30 31 34 35 36 37 37 38 39 40 41 42 43 43 44 45 45 46 46 47 48 49 49 50 50 51 51 52 53 54 55 56 57 58 58 59 60 61 62 62 63 64 65 25 28 32 33 15 24 37 30 27 29 36 23 35 26 39 35 43 36 40 38 41 44 49 46 45 39 47 42 48 50 52 51 44 53 54 47 56 48 55 58 59 55 57 53 56 52 54 57 63 62 61 60 64 59 60 61 65 66 63 64 65 66 66 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F00000000000000000000000000000001E3060C183060C1830000000040815400001C00000000000F00C118040200C30000008002004000000200002000000088000800880820228090118420002080008888071080C00FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C70H36N2/c1-5-72(6-2)7-67-57-42-31-24-14-11-12-15-13(14)17-19-25-23(15)32-28-18(12)22-21-16(11)20-26(24)39(42)45-40-30(20)34(21)49-50-35(22)36(28)51-56-63(50)69-9-71(3,4)10-70(69)64(54(60(45)67)52(40)62(49)69)55-53-48-41-37(29(19)33(27(17)31)46(57)47(41)61(55)67)44-38(25)43(32)59(51)68(8-72,58(44)48)65(56)66(53)70/h33,42-43,46,48,52-53,57-60,62H,5-10H2,1-4H3/q+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NGNGGBPHDITQSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.287849157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C70H36N2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 905.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.287849157 72 16 0 16 0 0 0 0 1 -1