72677827 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 14 14 16 16 17 18 19 19 19 20 20 21 21 22 22 22 23 23 25 25 27 27 27 28 28 28 29 29 30 31 31 31 24 29 20 51 18 26 31 10 11 18 12 14 19 15 17 39 24 30 10 11 12 13 32 33 34 35 36 37 15 16 15 20 38 17 21 23 22 24 40 41 42 43 25 44 27 45 46 26 47 26 48 28 49 50 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 15 20 38 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 9.9652 8.1286 6.3966 2.411 7.2626 8.1286 5.4503 10.7742 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 5.4503 4.8667 7.2626 8.9946 7.2626 5.043 8.1286 3.8353 9.8606 4.014 3.406 8.1286 8.9946 10.9433 11.4433 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 9.3932 8.5961 7.0505 6.652 5.4128 8.7392 8.3406 3.4771 3.7635 7.518 7.9166 8.1286 8.6846 9.5316 9.3046 11.1955 12.0599 1.4348 1.7452 2.5652 0.6526 3.6471 -2.7671 0.0135 -1.2671 1.6471 1.9518 2.0538 0.1471 -0.56 -0.56 0.6471 0.6471 2.1471 1.6471 0.3424 1.1471 -2.2671 2.1471 3.1471 -0.6096 -2.7671 1.0556 1.6471 -0.7249 0.1134 -3.7671 -4.2671 0.4447 1.3107 -0.8981 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 2.4571 2.5412 2.6221 2.6221 3.7297 3.0394 -1.1073 -2.8748 -2.1845 1.5617 -1.292 -3.6594 -4.3497 4.2671 -4.804 -4.5771 -3.7302 -0.1217 1.3755 -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 17 21 23 25 29 24 29 15 17 24 30 15 16 20 17 21 23 25 26 26 30 0 Compound Canonicalized 5 2012.11.26 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-[1-(hydroxymethyl)-7-methoxy-2-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmethyl)-1'-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-(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]butan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[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]butan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[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]butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-methoxy-1-methylol-2-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O3S/c1-3-4-20(29)27-13-23(14-27)12-26(10-19-24-7-8-31-19)18(11-28)22-21(23)16-6-5-15(30-2)9-17(16)25-22/h5-9,18,25,28H,3-4,10-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCKFAECZBRPGJE-UHFFFAOYSA-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(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=NC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=NC=CS5 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 0 1 0 0 0 0 1 -1