60193973 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 16 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 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 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 26 26 27 27 29 29 30 31 31 31 25 29 17 23 52 28 31 10 11 21 12 14 17 15 22 46 25 30 10 11 12 13 34 35 32 33 36 37 15 18 15 23 38 17 19 20 39 22 24 20 42 43 40 41 25 44 45 26 47 48 27 49 28 50 28 51 30 53 54 55 56 57 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 15 23 38 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 9.0422 8.9946 6.3966 2.411 7.2626 8.1286 5.4503 8.2331 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 9.8606 8.9946 5.4503 10.3607 10.8607 7.2626 4.8667 7.2626 5.043 8.1286 3.8353 4.014 3.406 9.7113 9.2113 2 8.4081 8.4081 6.1171 6.1171 8.3406 8.7392 7.7995 10.0211 11.4433 10.9683 9.8857 10.8356 6.652 7.0505 5.2577 7.8732 7.4746 5.4128 3.4771 3.7635 6.3966 10.3279 9.4634 1.4348 1.7452 2.5652 -2.5092 2.9983 3.4983 -0.1353 -1.4159 1.4983 1.8031 -3.9104 -0.0017 -0.7088 -0.7088 0.4983 0.4983 1.9983 1.4983 1.4983 1.9983 0.1936 0.6323 1.4983 -2.4159 0.9983 2.9983 -0.7584 -2.9159 0.9069 -0.8737 -0.0354 -3.2523 -4.1183 -1.0469 -1.1472 -0.2704 -0.2704 -1.1472 -0.0843 0.606 2.3083 2.0972 1.2863 2.1089 0.2338 0.2338 -2.3082 -2.9985 2.3924 2.8907 3.5809 -1.256 1.413 -1.4408 4.1183 -3.1875 -4.6847 -0.792 -1.6121 -1.3017 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 1 1 7 7 8 8 13 13 14 18 18 22 24 26 27 29 25 29 15 22 25 30 15 18 23 22 24 26 27 28 28 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07BB000400000000000000000001800580162C000003C400000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A3848D92D3E6C980E76F2C4F19B94702866D619F8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1S)-7-methoxy-1-methylol-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-$b-carboline-4,3'-azetidine]-2-yl]methanone InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C23H26N4O3S/c1-30-15-4-5-16-17(8-15)25-21-18(10-28)27(22(29)14-2-3-14)13-23(20(16)21)11-26(12-23)9-19-24-6-7-31-19/h4-8,14,18,25,28H,2-3,9-13H2,1H3/t18-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 IOCDAFHTXXHHPV-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.172562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C23H26N4O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.54254 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)CC5=NC=CS5)C(=O)C6CC6)CO SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)C6CC6)CO Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.172562 31 1 1 0 0 0 0 0 1 1