60185162 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 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 1 1 2 2 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 15 15 16 16 17 17 17 18 19 19 20 21 21 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 30 31 31 31 22 29 19 49 20 26 31 10 11 17 12 15 20 14 18 41 22 30 10 11 12 13 32 33 34 35 36 37 14 16 15 19 38 18 21 22 39 40 23 42 43 24 25 44 26 45 27 46 47 26 48 28 50 51 52 53 54 30 55 56 57 58 59 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 2 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 1 1 1 15 6 14 19 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 58 59 9.0422 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 8.2331 7.2626 6.5555 7.9697 8.1286 6.3966 6.3966 7.2626 5.4503 7.2626 4.8667 7.2626 8.9946 5.043 8.1286 3.8353 9.8606 4.014 3.406 10.7267 11.5927 9.7113 9.2113 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 6.652 7.0505 5.2577 7.8732 7.4746 5.4128 3.4771 9.4621 10.2592 3.7635 6.3966 11.1252 10.3281 11.2827 12.1296 11.9027 10.3279 9.4634 1.4348 1.7452 2.5652 -2.5092 3.4983 2.9983 -0.1353 -1.4159 1.4983 1.8031 -3.9104 -0.0017 -0.7088 -0.7088 0.4983 0.4983 1.4983 1.9983 0.1936 -2.4159 0.9983 2.9983 1.9983 -0.7584 -2.9159 0.9069 1.4983 -0.8737 -0.0354 1.9983 1.4983 -3.2523 -4.1183 -1.0469 -0.2704 -1.1472 -1.1472 -0.2704 -0.0843 0.606 2.3083 -2.3082 -2.9985 2.3924 2.8907 3.5809 -1.256 1.413 1.0234 1.0234 -1.4408 4.1183 2.4733 2.4733 0.9614 1.1883 2.0353 -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 15 16 16 18 21 23 25 29 22 29 14 18 22 30 14 16 19 18 21 23 25 26 26 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000580162C000003C400000000000005801FC00001E04100800000E2CE5DE06BEC7F3C99608AC033577540082F8A0712A3848D92D3E6C980E76F2C4F19B94702866D619F8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(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]butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(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]butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-7-methoxy-1-methylol-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-yl]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O3S/c1-3-4-20(29)27-14-23(12-26(13-23)10-19-24-7-8-31-19)21-16-6-5-15(30-2)9-17(16)25-22(21)18(27)11-28/h5-9,18,25,28H,3-4,10-14H2,1-2H3/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHAHIDRIPBSPCL-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.18821194 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CC2(CN(C2)CC3=NC=CS3)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CC2(CN(C2)CC3=NC=CS3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.18821194 31 1 1 0 0 0 0 0 1 -1