54644184 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 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 11 13 16 48 18 23 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 28 51 30 52 31 53 29 54 29 55 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 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 10 5 13 12 34 2 1 11 1 14 15 35 1 1 13 1 16 10 38 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 6.4021 8.1342 3.8041 4.6701 5.5361 4.6701 4.6701 5.4791 5.1701 5.5361 5.5361 4.6701 6.4021 4.6701 5.5361 7.2682 4.6701 4.6701 3.8611 4.1701 3.8041 3.5823 3.8041 2.938 3.989 2.5878 2.938 2.072 2.072 3.4013 2 2.4067 4.6701 6.073 6.073 4.458 4.0595 6.9391 4.0595 4.458 5.7482 6.1467 7.6667 6.8696 6.073 4.458 4.0595 8.6711 3.2714 5.207 2.938 4.6056 2.3356 2.938 1.5351 1.5351 3.6534 1.3834 2.0423 5.2901 4.6701 4.0501 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 5.5352 4.0352 -6.2262 -5.2081 6.0352 4.5352 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 -6.291 -4.6417 6.6552 4.2252 5.8452 -7.6016 -5.9523 -7.4323 7.0352 7.6552 7.0352 8 8 8 8 5 6 6 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 2021.05.07 605 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 00000371E07BB80000000000000000000000000000016000000034608000000000000001D000001E00180800000C3CE19E063FC692C80600AA0334675400820C0431B20018D8A03F7C988F76A2C4B19B9770286ED613DBE827B0C0A00E00000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]tetrahydropyran-3-yl]-3-(2-methoxyphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,6<I>S</I>)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1,2,3-triazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methoxyphenyl)-3-[(2R,3R,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/c1-32-22-10-6-5-9-19(22)25-24(31)26-20-12-11-18(33-23(20)16-30)13-14-29-15-21(27-28-29)17-7-3-2-4-8-17/h2-10,15,18,20,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t18-,20+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NDVPIYMUFIVVFZ-NOXFTYBFSA-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=CC=C1NC(=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=CC=C1NC(=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