60193752 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 16 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 25 27 27 29 29 30 31 31 31 26 29 22 56 28 31 9 14 16 10 11 20 15 21 24 26 30 9 10 11 12 32 33 34 35 36 37 15 19 16 17 18 38 15 22 39 40 41 18 44 45 42 43 21 23 26 46 47 25 48 49 27 50 51 52 53 28 54 28 55 30 57 58 59 60 61 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 14 4 22 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 58 59 60 61 9.0422 8.1286 2.411 8.1286 7.2626 5.4503 8.2331 7.2626 8.1286 6.5555 7.9697 6.3966 9.8606 7.2626 6.3966 8.9946 10.3607 10.8607 5.4503 7.2626 4.8667 7.2626 5.043 5.1397 3.8353 8.1286 4.014 3.406 9.7113 9.2113 2 8.3406 8.7392 6.1171 6.1171 8.4081 8.4081 10.0211 7.7995 9.3932 8.5961 11.4433 10.9683 9.8857 10.8356 6.652 7.0505 7.0505 6.652 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.1286 10.3279 9.4634 1.4348 1.7452 2.5652 -2.5092 3.4983 -0.1353 1.4983 -1.4159 1.8031 -3.9104 -0.0017 0.4983 -0.7088 -0.7088 0.4983 1.4983 1.9983 1.4983 1.9983 0.6323 1.4983 0.1936 -2.4159 0.9983 2.9983 -0.7584 2.7536 0.9069 -2.9159 -0.8737 -0.0354 -3.2523 -4.1183 -1.0469 -0.0843 0.606 -0.2704 -1.1472 -1.1472 -0.2704 2.0972 2.3083 2.4733 2.4733 1.2863 2.1089 0.2338 0.2338 -2.3082 -2.9985 3.5809 2.8907 -1.256 2.9462 3.3429 2.561 1.413 -1.4408 4.1183 -3.1875 -4.6847 -0.792 -1.6121 -1.3017 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 1 1 6 6 7 7 12 12 14 19 19 21 23 25 27 29 26 29 15 21 26 30 15 19 22 21 23 25 27 28 28 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 658 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07BB000400000000000000000001800580162C000003C400000000000005801FC00001E04000800000F2CE5DE06BEC7F30C1608A4033467440082F8A0712A3848D82C3E6C980E76E2C4F19B94702866C019F8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-(thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-(thiazol-2-ylmethyl)spiro[1,3-dihydro-$b-carboline-4,3'-azetidine]-1-yl]methanol InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C24H30N4O2S/c1-26-19-9-17(30-2)5-6-18(19)22-23(26)20(12-29)28(10-16-3-4-16)15-24(22)13-27(14-24)11-21-25-7-8-31-21/h5-9,16,20,29H,3-4,10-15H2,1-2H3/t20-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 JWVPIQDYDZPEJA-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.208947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C24H30N4O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.5856 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)CC5=NC=CS5)CC6CC6)CO SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=NC=CS5)CC6CC6)CO Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 82 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.208947 31 1 1 0 0 0 0 0 1 1