72513463 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 89 89 17 8 8 8 8 8 8 8 8 8 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 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 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 20 21 21 21 22 22 22 23 23 24 24 24 27 27 27 28 28 29 30 30 31 31 32 32 32 34 34 35 35 36 36 37 37 39 40 40 41 42 42 43 44 44 44 45 45 45 38 22 27 25 26 30 74 31 75 33 76 33 39 44 41 45 18 19 25 23 26 28 16 17 21 46 18 47 48 19 49 50 51 52 53 54 23 30 31 32 33 55 56 24 26 57 58 59 25 60 61 29 34 62 29 35 36 63 64 65 66 67 68 69 39 40 37 70 38 71 38 72 41 42 73 43 43 77 78 79 80 81 82 83 84 1 1 1 2 2 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 22 4 24 26 57 3 1 27 4 29 34 62 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 0 8.3492 14.6761 10.2552 8.8213 9.4019 11.0828 12.7263 2.8213 4.3213 13.1413 13.5863 7.3213 11.2301 5.3213 5.8213 5.8213 6.8213 6.8213 10.9964 4.3213 9.8213 11.4526 8.8213 8.3213 10.2552 11.2301 12.012 12.012 10.5402 11.8864 10.1066 3.8213 11.4526 12.9059 12.9059 13.812 13.812 12.4082 10.7196 12.6307 10.9421 11.8977 14.0968 13.8088 5.0113 5.929 5.2387 5.2387 5.929 7.4039 6.7136 6.7136 7.4039 3.7387 4.429 9.4914 11.9001 11.9921 8.2387 8.929 10.7917 10.046 10.0857 11.5121 12.3081 10.3894 9.5548 9.8237 12.8987 12.8987 14.3477 10.1271 10.8 13.2781 2.5113 10.4876 12.0357 14.2796 14.6893 13.9141 14.4133 13.9468 13.2044 6.2606 0 8.8054 8.6822 9.5133 6.3588 3.063 4.8793 9.5133 10.3793 9.4942 11.4441 8.6472 6.6577 8.6472 9.5133 7.7812 9.5133 7.7812 4.7929 8.6472 7.7812 5.6828 7.7812 8.6472 6.8803 8.9047 7.2812 8.2812 3.9031 4.3368 5.2492 9.5133 9.8796 6.7466 8.8159 7.2604 8.302 10.1744 10.5598 11.1493 11.5347 11.8295 9.789 12.419 9.1842 10.1239 9.7253 7.5692 7.1706 9.7253 10.1239 7.1706 7.5692 8.4352 8.0367 8.3062 5.2536 5.9883 7.5692 7.1706 9.3431 4.2774 3.4814 3.8425 3.8823 5.8009 5.532 4.6974 6.1266 9.4358 6.9483 10.3771 2.5113 4.5964 10.0502 11.9565 12.434 9.1965 9.9717 10.3814 12.281 13.0235 12.557 3 3 8 8 8 8 8 8 8 8 8 8 8 8 22 27 28 28 29 34 34 35 36 37 39 40 41 42 24 34 29 35 36 39 40 37 38 38 41 42 43 43 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 958 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F3736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methyl-propyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-[2-(hydroxymethyl)-2-methyl-3-oxidanyl-propyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2-methyl-2-methylol-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H39ClN2O9.2Ac/c1-31(17-35,18-36)16-34-23-8-7-20(32)14-22(23)28(21-5-4-6-24(41-2)29(21)42-3)43-25(30(34)40)15-26(37)33-11-9-19(10-12-33)13-27(38)39;;/h4-8,14,19,25,28,35-36H,9-13,15-18H2,1-3H3,(H,38,39);; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWGKNPMAWBIXQQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1072.28991 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H39Ac2ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1073.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)(CO)CO.[Ac].[Ac] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)(CO)CO.[Ac].[Ac] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1072.28991 45 2 0 2 0 0 0 0 3 -1