9651 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 6 11 14 39 17 21 12 15 20 6 7 8 10 9 22 11 13 12 23 24 14 25 26 16 27 17 28 29 15 18 16 30 31 32 33 19 19 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 10 1 1 6 1 9 5 22 2 1 14 2 16 9 30 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 4.8885 7.6534 2.866 7.2255 6.2493 5.7341 5.4664 7.2255 6.1939 7.2748 4.5992 7.66 5.4664 7.1942 6.2493 7.7346 3.732 4.5992 3.732 7.7889 2 5.2732 7.83 7.2255 6.2731 5.6021 7.6288 8.1447 8.1447 6.8596 5.7646 6.5183 8.3539 4.5992 3.1951 7.2766 8.1381 8.3011 8.2728 1.69 1.4631 2.31 0.9167 2.7856 -0.0853 -1.9881 0.039 0.9612 -0.5853 -0.1838 1.8507 0.1648 -0.0846 -1.086 -1.5866 1.8973 -2.211 1.0543 -0.5853 -2.0873 -1.5866 -2.8144 -0.5853 1.6754 -0.0458 0.4362 2.4657 2.0355 -0.3442 -1.4725 -0.6994 2.4192 -2.5975 -2.7696 1.0831 -2.7073 -1.8966 -3.1636 -3.3266 -2.4651 2.8144 -0.0483 -0.8953 -1.1222 6 6 8 8 8 8 5 8 8 5 6 7 7 11 13 14 17 18 8 22 11 13 17 18 2 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07A3000000000000000000000000000000120000000304000000580000048B10000001E00000800000E14E198063206830006008002204200008208002020000888000E8C880D362284B11B86782AE5C0118AB807B0F0FE0FA0000100001840004000020000308000000000000000 InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ASUTZQLVASHGKV-JDFRZJQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 287.152144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C17H21NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 287.35354 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 41.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 287.152144 21 3 3 0 0 0 0 0 1 1