60193830 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 14 15 16 16 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 27 27 29 29 30 31 31 31 26 29 17 23 52 28 31 10 11 17 12 16 22 15 21 44 26 30 10 11 12 13 33 34 32 35 36 37 15 20 17 18 19 38 16 23 39 19 42 43 40 41 21 24 25 26 45 46 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 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 16 6 23 15 39 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 10.7742 6.3966 8.1286 2.411 7.2626 8.1286 5.4503 9.9652 7.2626 6.5555 7.9697 8.1286 6.3966 8.1286 6.3966 7.2626 7.2626 8.6286 9.1286 5.4503 4.8667 8.9946 7.2626 5.043 3.8353 9.8606 4.014 3.406 11.4433 10.9433 2 8.4081 6.1171 6.1171 8.4081 8.3406 8.7392 8.2891 7.7995 9.7112 9.2363 8.1537 9.1036 5.2577 9.3932 8.5961 7.0505 6.652 5.4128 3.4771 3.7635 8.1286 12.0599 11.1955 1.4348 1.7452 2.5652 1.7369 -3.0841 3.3301 -0.3035 -1.5841 1.3301 1.6348 0.3356 -0.1699 -0.877 -0.877 0.3301 0.3301 -3.0841 1.3301 1.8301 -2.5841 -3.9501 -3.0841 0.0254 0.8301 1.8301 2.8301 -0.9266 0.7387 1.3301 -1.0419 -0.2036 0.9937 0.1277 -1.2151 -1.3154 -0.4386 -1.3154 -0.4386 -0.2525 0.4378 -2.4852 2.1401 -3.2962 -2.4735 -4.3486 -4.3486 2.2242 2.3051 2.3051 3.4127 2.7225 -1.4242 1.2448 -1.609 3.9501 1.0585 -0.4387 -0.9602 -1.7803 -1.4699 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 1 1 7 7 8 8 13 13 16 20 20 21 24 25 27 29 26 29 15 21 26 30 15 20 23 21 24 25 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-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmethyl)-1'-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-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cyclopropyl-[(1R)-7-methoxy-1-methylol-2-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-$b-carboline-4,3'-azetidine]-1'-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)26(9-19-24-6-7-31-19)11-23(20(16)21)12-27(13-23)22(29)14-2-3-14/h4-8,14,18,25,28H,2-3,9-13H2,1H3/t18-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ORMFNQRRNSRAJL-SFHVURJKSA-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)C(=O)C5CC5)CC6=NC=CS6)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)C(=O)C5CC5)CC6=NC=CS6)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