57380071 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 16 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 20 20 20 21 22 22 23 23 24 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 33 34 34 35 35 35 37 37 37 38 38 38 39 39 39 40 40 41 42 42 42 21 24 15 64 36 99 36 6 12 13 7 8 43 9 44 45 10 46 47 11 48 49 11 14 15 16 50 51 17 52 53 18 54 19 20 55 56 21 57 58 19 59 60 61 62 63 22 23 65 24 66 67 26 27 68 69 28 70 71 29 72 73 30 74 75 31 76 77 32 78 79 36 80 81 34 82 35 37 83 84 38 87 39 85 86 40 88 89 41 90 91 42 92 93 41 94 95 96 97 98 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 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2 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 6 5 7 8 43 1 1 32 30 82 34 38 87 1 1 40 37 94 41 38 95 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 1.7202 8.7123 0.5369 1.403 5.2318 6.0979 6.0979 6.9639 6.9639 7.8299 7.8299 5.2318 4.3658 8.7239 8.7239 4.3658 3.4998 9.6299 9.6299 4.3658 2.6338 2.5292 1.5511 1.0511 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 8.3312 9.1972 9.1972 8.3312 1.403 9.1972 9.1972 8.3312 10.0632 10.0632 7.4651 6.0979 5.4873 5.8858 7.3624 6.5654 6.5654 7.3624 5.8424 5.4439 3.9673 4.7643 8.7167 3.7552 4.1538 3.8983 3.1013 10.1657 10.1657 4.9858 4.3658 3.7458 9.2456 2.99 1.2989 0.4345 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 8.3312 9.8078 9.4092 7.7206 8.1191 9.7341 8.5866 8.9851 8.9851 8.5866 8.9417 8.5432 10.6002 10.6002 7.7751 6.9282 7.1551 0 3.2575 0.3162 9.9805 8.4805 3.3508 2.8508 1.8508 3.3508 1.3508 2.8508 1.8508 4.3508 2.8508 3.3854 1.3161 4.8508 3.3508 2.8716 1.83 5.8508 2.8508 1.8563 1.6484 2.5144 9.4805 9.9805 9.9805 9.4805 9.4805 9.9805 9.9805 9.4805 13.9805 9.9805 14.4805 9.4805 12.9805 10.9805 15.4805 12.4805 11.4805 15.9805 3.4708 1.9584 1.2682 3.8257 3.8257 0.8758 0.8758 4.2431 4.9334 2.3758 2.3758 4.0054 4.9584 4.2682 3.8257 3.8257 3.1837 1.5179 5.8508 6.4708 5.8508 0 1.4414 1.082 2.5792 9.0055 9.0055 10.4554 10.4554 10.4554 10.4554 9.0055 9.0055 9.0055 9.0055 10.4554 10.4554 10.4554 10.4554 8.8605 13.8728 14.5631 14.5881 13.8979 9.6705 13.0881 12.3979 11.5631 10.8728 15.3728 16.0631 12.7905 11.1705 16.5174 16.2905 15.4435 9.6705 8 8 6 8 8 8 8 8 8 8 8 8 1 1 6 10 10 11 14 15 18 21 22 23 21 24 5 11 14 15 18 19 19 22 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3000400000000000000000000000000120000000306000000000000000C1C000001E04000800000C2CC5D804B20F830002088C0220D208000300802028104888190E0888082632A2911384700024C011A8980798D8B38E80000100001800001000028000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol 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;(6<I>S</I>)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25NOS.C18H32O2/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-7,13,16,21H,2,8-12,14H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;7-6-,10-9-/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASKUZDCNGHEGOX-DIKXZCHQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.40591585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H57NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC=CCCCCCCCC(=O)O.CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.40591585 42 1 1 0 2 2 0 0 2 -1