66926264 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 7 7 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 21 22 22 22 23 23 23 24 25 26 19 58 19 24 26 25 26 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 13 37 38 19 39 40 14 15 41 42 17 43 16 44 45 20 46 47 22 48 49 18 50 21 51 52 21 53 54 55 56 57 24 25 59 60 61 62 1 1 2 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 13 10 43 17 18 50 1 1 20 15 53 21 18 54 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 0.5369 1.403 6.1661 5.3001 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 9.1972 8.3312 8.3312 9.1972 8.3312 9.1972 9.1972 1.403 10.0632 10.0632 7.4651 4.434 5.3001 4.434 6.1661 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 2.7365 3.5335 7.8637 7.0666 2.6675 1.8705 9.8078 9.4092 8.3312 7.7206 8.1191 8.5866 8.9851 8.9417 8.5432 9.7341 8.9851 8.5866 10.6002 10.6002 7.7751 6.9282 7.1551 0 3.8971 5.3001 3.8971 6.703 1.5 0 11.5369 10.0369 1 1.5 1.5 1 1 1.5 1.5 5.5 1 6 4.5 7 1.5 2.5 1 4 3 7.5 11.5369 12.0369 10.5369 10.5369 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 5.3923 6.0826 0.38 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 1.19 11.8469 12.6569 10.2269 10.2269 8 8 8 8 8 8 3 3 4 4 23 23 24 26 25 26 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000000000000002C0000000000000000018000001E00000800000800C192043F9896081200A80030F76C008080293102A00958213864188008924049400444080C800248002388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H32O2.C4H4N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-5-4-6-3-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H/b7-6-,10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCGLPIJGHPAYNS-NBTZWHCOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.277678395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H36N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC=CCCCCCCCC(=O)O.C1=CN=CN=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C1=CN=CN=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.277678395 26 0 0 0 2 2 0 0 2 -1