21926238 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 8 8 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 30 31 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 45 46 13 15 8 15 16 11 12 17 13 14 58 27 30 75 28 31 76 9 10 13 11 47 48 12 49 50 51 52 53 54 15 18 55 19 56 57 20 59 60 22 61 62 23 63 64 21 65 66 24 67 68 25 27 26 28 29 69 70 30 32 31 33 71 72 34 73 74 35 36 37 77 38 78 41 79 80 39 81 40 82 39 83 40 84 85 86 42 43 44 87 45 88 46 89 46 90 91 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 5 15 18 55 3 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 10.061 6.5968 7.4629 8.3289 9.1949 10.7698 3.7899 8.3289 9.1949 7.4629 9.1949 7.4629 9.1949 8.3289 7.4629 6.5968 8.3289 8.3289 5.7308 9.1949 9.1949 9.1949 4.8648 10.061 9.298 3.957 10.1027 4.7617 10.061 10.2765 3.2892 8.6301 3.6464 10.927 10.5871 2.3107 8.9408 2.6678 9.9193 2 10.927 11.793 10.061 11.793 10.061 10.927 9.8055 9.407 7.2508 6.8523 9.407 9.8055 6.8523 7.2508 8.8658 6.1983 6.9954 9.7319 7.7183 8.1168 8.1168 7.7183 6.1293 5.3323 9.8055 9.407 8.5843 8.9829 10.6715 10.273 10.2306 5.2232 9.4504 9.8489 11.3862 3.5397 8.0235 4.0604 11.5376 11.139 11.1938 1.8966 8.5267 2.4752 10.1119 1.3933 12.3299 9.524 12.3299 9.524 10.927 1.5551 3.5551 2.0551 -0.4449 3.0551 5.387 0.3572 1.5551 1.0551 1.0551 0.0551 0.0551 2.0551 3.5551 3.0551 1.5551 -1.4449 4.5551 2.0551 -1.9449 -2.9449 5.0551 1.5551 -3.4449 6.0438 1.9602 4.65 0.5664 -4.4449 6.2501 1.2159 6.7881 2.9108 -4.9449 7.2006 1.4222 7.7387 3.117 7.9449 2.3727 -5.9449 -6.4449 -6.4449 -7.4449 -7.4449 -7.9449 0.9475 1.6377 1.6377 0.9475 -0.5275 0.1628 0.1628 -0.5275 3.8651 1.0802 1.0802 3.3651 -1.3372 -2.0275 5.1377 4.4475 2.5301 2.5301 -2.0525 -1.3623 -2.8372 -3.5275 -3.5525 -2.8623 4.0433 0.1523 -4.3372 -5.0275 5.3201 -0.2101 6.6603 3.3722 -5.0525 -4.3623 7.3284 0.9607 8.2001 3.7063 8.5342 2.5005 -6.1349 -6.1349 -7.7549 -7.7549 -8.5649 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 22 22 23 23 25 25 26 26 30 31 32 33 35 36 37 38 41 41 42 43 44 45 27 30 28 31 18 25 27 26 28 30 32 31 33 35 36 37 38 39 40 39 40 42 43 44 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07FB000000000000000000000000000000162C000003C78C102000000005801FE00001E00100000000CA8C19E043CC0F3C99000A8033577540082802031022008D9A1B864980860F2C0D1B1942008609600C8C8071C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1<I>H</I>-indol-3-yl)ethyl]-3-(1<I>H</I>-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H45N5O2/c45-37-36(26-31-28-41-35-18-10-8-16-33(31)35)42-38(46)39(44(37)23-19-30-27-40-34-17-9-7-15-32(30)34)20-24-43(25-21-39)22-11-2-1-4-12-29-13-5-3-6-14-29/h3,5-10,13-18,27-28,36,40-41H,1-2,4,11-12,19-26H2,(H,42,46) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXYGTEUEIIRNFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.35732570 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H45N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CCCCCCC7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CCCCCCC7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.35732570 46 1 0 1 0 0 0 0 1 -1