54644053 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 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 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 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 33 33 33 11 13 16 48 18 29 33 10 18 45 8 17 19 18 21 50 9 20 12 13 34 14 15 35 14 36 37 16 38 39 40 17 41 42 43 44 46 47 20 49 22 23 24 25 26 27 51 28 52 30 53 31 54 29 55 29 56 32 57 32 58 59 60 61 62 1 1 1 1 2 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 10 5 12 13 34 1 1 11 1 14 15 35 1 1 13 1 10 16 38 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 7.1962 8.9282 4.5981 2 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 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 2.8363 2.62 2 1.38 0.0352 1.0352 2.5352 6.0352 2.5352 -2.9648 4.0352 -3.5526 -4.5036 1.5352 -0.4648 1.0352 1.0352 0.0352 -1.4648 1.5352 -1.9648 3.0352 -3.5526 -4.5036 4.5352 -5.3126 4.0352 5.5352 -6.2262 -5.2081 4.5352 6.0352 5.5352 -7.0352 -6.0171 -6.9307 7.0352 1.8452 -0.7748 1.6178 0.9275 0.7252 0.1429 -0.5474 -2.0474 -1.3571 2.0102 2.0102 2.8452 -1.3822 -2.0724 1.3452 -3.361 4.3452 3.4152 5.8452 -6.291 -4.6417 4.2252 6.6552 -7.6016 -5.9523 -7.4323 7.0352 7.6552 7.0352 8 8 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 11 13 19 21 21 22 22 23 24 25 26 27 28 30 31 8 19 9 20 5 15 16 20 23 24 25 26 27 28 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016000000034608000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B20018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-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-phenyl-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-phenyltriazol-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-phenyltriazol-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-phenyl-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)-2-methylol-6-[2-(4-phenyltriazol-1-yl)ethyl]tetrahydropyran-3-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N5O4/c1-32-19-9-7-18(8-10-19)25-24(31)26-21-12-11-20(33-23(21)16-30)13-14-29-15-22(27-28-29)17-5-3-2-4-6-17/h2-10,15,20-21,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t20-,21-,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUZPIDYGQWUWPP-QNWVGRARSA-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 2021.05.07 451.22195442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)NC2CCC(OC2CO)CCN3C=C(N=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.22195442 33 3 3 0 0 0 0 0 1 -1