60194061 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 16 8 8 8 8 8 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 1 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 32 32 32 2 3 7 25 21 60 18 31 32 11 12 13 15 18 16 19 40 11 12 13 14 33 34 35 36 37 38 16 17 16 21 39 19 24 20 28 22 23 41 42 43 26 44 45 27 46 47 30 48 49 50 51 29 52 53 29 54 55 31 56 57 58 31 59 61 62 63 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 15 8 16 21 39 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 60 61 62 63 7.2626 8.2626 6.2626 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 5.4503 8.9946 4.8667 9.8606 7.2626 9.8606 10.7267 5.043 7.2626 10.7267 11.5927 3.8353 11.5927 4.014 3.406 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 9.8606 7.8732 7.4746 9.2501 9.6486 11.1252 10.3281 5.4128 6.6426 7.2626 7.8826 10.3281 11.1252 12.2033 11.8048 3.4771 11.8048 12.2033 3.7635 6.3966 1.4348 1.7452 2.5652 -2.7671 -2.7671 -2.7671 3.1471 2.6471 -0.4865 -1.7671 1.1471 1.4518 -0.3529 -1.06 -1.06 0.1471 0.1471 1.6471 1.1471 -0.1576 1.6471 0.6471 1.1471 2.6471 0.1471 1.6471 -1.1096 -3.7671 -0.3529 1.1471 0.5557 0.1471 -1.2249 -0.3866 -1.3981 -0.6216 -1.4984 -1.4984 -0.6216 -0.4355 0.2548 1.9571 2.0412 1.7671 2.5394 3.2297 0.2548 -0.4355 2.1221 2.1221 -1.6073 -3.7671 -4.3871 -3.7671 -0.8278 -0.8278 1.0394 1.7297 1.0617 -0.4355 0.2548 -1.792 3.7671 -1.1433 -1.9633 -1.6529 8 8 8 8 5 8 8 8 8 8 8 9 9 14 14 15 17 17 19 24 28 30 16 19 16 17 21 19 24 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 818 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000005801600000003C608000000000005801F000001E04104800000F2CE19E06B2C6F3C99602A803257254708288202122200899213E6C980E76F2C4F19B94702866D619D8E80798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-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<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-methylsulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[(1S)-1'-mesyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H31N3O5S/c1-31-16-8-9-17-18(10-16)24-21-19(11-27)26(22(28)15-6-4-3-5-7-15)14-23(20(17)21)12-25(13-23)32(2,29)30/h8-10,15,19,24,27H,3-7,11-14H2,1-2H3/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BTRNYTXWGJLTGI-LJQANCHMSA-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 2021.05.07 461.19844227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H31N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.6 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)S(=O)(=O)C)C(=O)C5CCCCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.19844227 32 1 1 0 0 0 0 0 1 -1