72678367 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 62 63 64 65 66 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 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 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 17 18 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 30 30 32 32 33 34 34 34 29 32 17 21 61 31 34 10 11 17 12 14 20 15 19 43 29 33 10 11 12 13 35 36 37 38 39 40 15 16 15 21 41 19 24 18 22 23 42 28 29 44 45 46 47 25 48 49 26 50 51 30 52 27 53 54 27 55 56 57 58 31 59 31 60 33 62 63 64 65 66 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 2 1 1 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 2 1 1 1 2 1 1 1 1 1 14 6 15 21 41 3 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 62 63 64 65 66 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 7.2626 6.3966 5.4503 7.2626 8.1286 4.8667 8.9946 7.2626 8.1286 8.9946 5.043 8.9946 9.8606 9.8606 3.8353 9.8606 4.014 3.406 11.4433 10.9433 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 7.5917 5.2577 9.3932 8.5961 7.0505 6.652 7.518 7.9166 9.3932 8.5961 5.4128 8.5961 9.3932 10.4712 10.0727 10.0727 10.4712 3.4771 3.7635 8.1286 12.0599 11.1955 1.4348 1.7452 2.5652 2.0538 -2.7671 3.6471 0.0135 -1.2671 1.6471 1.9518 0.6526 0.1471 -0.56 -0.56 0.6471 0.6471 2.1471 1.6471 0.3424 -2.2671 -2.7671 1.1471 2.1471 3.1471 -3.7671 -2.2671 -0.6096 -4.2671 -2.7671 -3.7671 1.0556 1.6471 -0.7249 0.1134 1.3107 0.4447 -0.8981 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 2.4571 -3.0771 2.5412 2.6221 2.6221 3.7297 3.0394 -3.6594 -4.3497 -1.7922 -1.7922 -1.1073 -4.742 -4.742 -2.8748 -2.1845 -4.3497 -3.6594 1.5617 -1.292 4.2671 1.3755 -0.1217 -0.6432 -1.4633 -1.1529 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 1 1 7 7 8 8 13 13 14 16 16 19 24 28 30 32 29 32 15 19 29 33 15 16 21 19 24 28 30 31 31 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000400000000000000000000000580162C000003C608000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A3848D92D3E6C980E76F2C4F19B94702866D619F8E80798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[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 Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[7-methoxy-1-methylol-2-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32N4O3S/c1-33-18-7-8-19-20(11-18)28-24-21(13-31)29(12-22-27-9-10-34-22)14-26(23(19)24)15-30(16-26)25(32)17-5-3-2-4-6-17/h7-11,17,21,28,31H,2-6,12-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRDBQTICXLBFRB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.21951207 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)C5CCCCC5)CC6=NC=CS6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)C5CCCCC5)CC6=NC=CS6)CO 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 2021.05.07 480.21951207 34 1 0 1 0 0 0 0 1 -1