56589731 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 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 33 33 34 35 35 35 36 36 36 14 15 12 44 13 45 16 47 31 37 83 37 9 15 17 18 17 18 31 81 82 13 14 38 15 39 16 40 41 42 43 46 31 20 21 48 49 22 50 51 27 52 53 28 56 57 24 25 54 55 26 58 59 29 60 61 30 62 63 32 64 65 33 66 67 34 68 69 35 70 71 36 72 73 34 74 75 37 76 77 78 79 80 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1 12 2 13 14 38 1 1 13 3 15 12 39 2 1 14 1 12 16 40 1 1 15 1 8 13 41 1 1 33 28 74 34 75 29 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 9.0272 7.1304 6.4581 10.3005 10.3005 0.5369 1.403 8.2182 9.0272 7.7182 8.8993 7.7182 7.4092 8.7182 8.2182 9.306 7.4092 8.7182 12.6613 11.7953 13.5273 10.9292 5.7331 4.8671 6.5991 4.001 14.3933 10.0632 7.4651 3.135 9.306 15.2594 9.1972 8.3312 2.269 16.1254 1.403 7.1058 7.3122 9.3306 7.6658 8.7487 9.4769 7.3826 5.9974 6.8195 10.6649 13.0598 12.2628 11.3967 12.1938 13.1288 13.9258 6.1316 5.3346 11.3278 10.5307 4.4685 5.2656 6.2006 6.9976 4.3996 3.6025 14.7919 13.9948 9.6647 10.4617 7.8637 7.0666 2.7365 3.5335 14.8608 15.6579 9.1972 8.3312 2.6675 1.8705 16.4354 16.6623 15.8154 9.2637 8.2826 0 2.3561 0.596 2.6651 0.7005 6.1872 11.2068 9.7068 3.9438 4.5316 5.4827 7.2052 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 11.2068 10.7068 10.7068 11.2068 11.2068 10.7068 10.7068 11.2068 11.2068 10.7068 11.2068 10.7068 6.2917 10.7068 11.2068 10.7068 11.2068 11.2068 10.7068 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 0.1989 11.6818 11.6818 10.2319 10.2319 10.2319 10.2319 11.6818 11.6818 11.6818 11.6818 10.2319 10.2319 10.2319 10.2319 11.6818 11.6818 11.6818 11.6818 10.2319 10.2319 11.6818 11.6818 10.2319 10.2319 10.2319 10.2319 11.8268 10.0868 11.6818 11.6818 10.6699 11.5168 11.7438 7.7068 7.27 10.8968 8 8 8 8 8 5 5 6 6 8 8 9 10 10 12 13 14 15 9 17 18 17 18 2 3 16 8 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800000000000000000000000000000162400000000000000000000000018000001E00180800000814E18306071806481600AA0023F33C0010800B3280A01D48018800088358120089201E40000F88021B0003F8F8A28000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;(E)-9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(<I>E</I>)-octadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;elaidic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O2.C8H12N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-5,8,13-15H,1H2,(H2,9,16)/b10-9+;/t;3-,4-,5-,8-/m.1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IGHSGJHLXDDNKN-GCEPRZJHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.33664982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H46N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)O.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/C=C/CCCCCCCC(=O)O.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 181 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.33664982 37 4 4 0 1 1 0 0 2 -1