45280942 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 16 16 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 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 33 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 49 49 50 50 21 32 48 105 51 106 10 12 15 11 16 21 14 20 21 18 26 32 31 32 91 13 18 52 12 22 53 54 55 17 56 57 16 25 58 17 59 60 61 62 63 64 65 66 20 23 24 67 68 69 33 70 71 27 72 73 28 74 75 35 76 77 31 34 78 29 79 80 30 81 82 30 83 84 85 86 87 88 37 38 36 89 90 39 40 43 44 41 92 42 93 45 94 46 95 47 96 47 97 49 98 50 99 48 100 48 101 102 51 103 51 104 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 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 10 5 13 18 52 3 1 11 6 22 12 53 2 1 14 7 25 16 58 2 1 26 8 34 31 78 2 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 7.3543 12.3838 3.0697 12.1881 9.5292 6.8931 5.6906 11.4133 13.0225 10.3952 7.8066 8.6156 11.1384 5.2839 9.7371 6.027 10.7316 10.4997 4.1906 5.1906 6.6852 7.9112 3.7568 3.7568 4.3058 11.6212 2.7818 2.7818 2 2 12.6157 12.2793 7.1021 10.9521 3.9967 11.2611 7.2067 6.1886 3.0186 4.6659 6.3976 5.3796 12.2392 10.592 2.7096 4.3569 5.4841 3.3787 12.5482 10.901 11.8791 9.8752 8.373 8.9623 8.1697 11.6753 11.5028 4.8937 9.1205 9.7371 5.5663 6.3915 10.6027 11.3213 10.3497 9.8812 4.5205 5.7732 5.083 8.1829 8.5071 3.7568 4.3612 4.3612 3.7568 4.2841 3.6918 11.0223 2.2971 3.0508 3.0508 2.2971 1.3955 1.731 1.731 1.3955 13.2054 12.4868 10.4046 10.5704 13.6289 7.7731 6.1238 2.6037 5.2723 6.4624 4.8132 12.6541 9.9855 2.1031 4.7717 4.9825 13.1547 10.4861 2.4632 12.7946 0.0423 -1.498 -5.522 5.522 -1.9047 -1.679 -0.5964 -0.0035 0.1657 -1.4047 -2.0858 -1.498 -2.0739 -1.5099 -2.8829 -2.179 -2.9874 -0.4102 0.2697 0.2697 -0.7009 -3.0803 -0.6313 1.1706 -1.7178 0.9747 -0.8538 1.3932 -0.2303 0.7697 1.0792 -0.5035 -3.6681 1.7178 -2.6689 2.6689 -4.6626 -3.2614 -2.8768 -3.412 -5.2504 -3.8491 2.8768 3.412 -3.8278 -4.3631 -4.8437 -4.571 3.8278 4.3631 4.571 -1.067 -2.338 -0.984 -1.0673 -2.3839 -1.5723 -1.0281 -2.9477 -3.5029 -2.5939 -2.6806 -3.5939 -3.179 0.1914 -0.4535 -0.2553 0.4817 0.8802 -3.6376 -2.9094 -1.2513 -0.7693 1.3086 1.7906 -1.0982 -1.6315 0.8142 -1.2404 -1.4124 1.9518 1.7797 -0.0924 -0.7889 1.3283 0.6317 1.2708 1.6857 2.0089 1.2293 0.0368 -4.9148 -2.6447 -2.416 -3.2831 -5.867 -3.597 2.416 3.2831 -3.9568 -4.8238 -5.2081 3.9568 4.8238 -5.651 5.651 3 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 26 33 33 35 35 36 36 37 38 39 40 41 42 43 44 45 46 49 50 18 12 25 34 37 38 39 40 43 44 41 42 45 46 47 47 49 50 48 48 51 51 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000600000000000000000000000000162C580003060C0000600000000015000001E04100800000D2CC19804310683C002008402204200000200002020090888800E08888866228291139470002CD01388980790C0E00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]methyl]-1-pyrrolidinyl]-3-phenylpropan-2-yl]-2-imidazolidinethione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2<I>S</I>)-1-[2-[[(5<I>S</I>)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenyl-propan-2-yl]imidazolidine-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]ethyl]-3-(cycloheptylmethyl)-4-(4-hydroxybenzyl)imidazolidine-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H55N5O2S2/c48-39-18-14-32(15-19-39)23-36-26-43-41(50)45(36)29-35-13-8-22-44(35)28-37(24-31-9-6-3-7-10-31)47-30-38(25-33-16-20-40(49)21-17-33)46(42(47)51)27-34-11-4-1-2-5-12-34/h3,6-7,9-10,14-21,34-38,48-49H,1-2,4-5,8,11-13,22-30H2,(H,43,50)/t35?,36-,37-,38-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMUQRGSDGTXYBZ-MYHQZBQWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 725.37971836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H55N5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)CN2C(CN(C2=S)C(CC3=CC=CC=C3)CN4CCCC4CN5C(CNC5=S)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)CN2[C@H](CN(C2=S)[C@@H](CC3=CC=CC=C3)CN4CCCC4CN5[C@H](CNC5=S)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 725.37971836 51 4 3 1 0 0 0 0 1 -1