54645138 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 8 8 8 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 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 34 34 34 35 35 35 12 14 17 50 19 30 34 33 35 11 19 47 9 18 20 19 22 52 10 21 13 14 36 15 16 37 15 38 39 17 40 41 42 18 43 44 45 46 48 49 21 51 23 24 25 26 27 28 53 29 54 31 55 32 56 30 57 30 58 33 59 33 60 61 62 63 64 65 66 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 6 13 14 36 1 1 12 1 15 16 37 1 1 14 1 11 17 40 1 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 7.1962 8.9282 4.5981 2 2.613 6.3301 5.4641 5.4641 6.2731 5.9641 6.3301 6.3301 5.4641 7.1962 5.4641 6.3301 8.0622 5.4641 5.4641 4.6551 4.9641 4.5981 4.3763 3.732 4.5981 4.783 3.3818 2.866 3.732 2.866 4.1953 2.794 3.2008 2 3.0197 6.8671 6.8671 5.252 4.8535 7.7331 4.8535 5.252 6.5422 6.9407 8.4607 7.6636 6.8671 5.252 4.8535 9.4651 4.0654 6.001 3.732 5.135 5.3997 3.1296 2.3291 3.732 4.4474 2.1774 2.62 2 1.38 2.4533 3.2719 3.5861 0.8442 1.8442 3.3442 6.8442 -6.9307 3.3442 -2.1558 4.8442 -2.7436 -3.6946 2.3442 0.3442 1.8442 1.8442 0.8442 -0.6558 2.3442 -1.1558 3.8442 -2.7436 -3.6946 5.3442 -4.5036 4.8442 6.3442 -5.4172 -4.3991 5.3442 6.8442 6.3442 -6.2262 -5.2081 -6.1217 7.8442 -7.8442 2.6542 0.0342 2.4268 1.7366 1.5342 0.9519 0.2616 -1.2384 -0.5481 2.8192 2.8192 3.6542 -0.5732 -1.2634 2.1542 -2.552 5.1542 4.2242 6.6542 -5.482 -3.8327 5.0342 7.4642 -6.7926 -5.1433 7.8442 8.4642 7.8442 -8.0964 -8.4106 -7.592 8 8 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 12 14 20 22 22 23 23 24 25 26 27 28 29 31 32 9 20 10 21 6 16 17 21 24 25 26 27 28 29 31 32 30 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016000000034608000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B20018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0D0A10E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]tetrahydropyran-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>S</I>,6<I>S</I>)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methoxyphenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-2-methylol-tetrahydropyran-3-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N5O5/c1-33-19-7-3-17(4-8-19)23-15-30(29-28-23)14-13-21-11-12-22(24(16-31)35-21)27-25(32)26-18-5-9-20(34-2)10-6-18/h3-10,15,21-22,24,31H,11-14,16H2,1-2H3,(H2,26,27,32)/t21-,22-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XWIUCUDQZWLWMH-WPFOTENUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.23251911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.23251911 35 3 3 0 0 0 0 0 1 -1