60193936 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 67 68 69 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 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 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 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 37 38 38 38 2 3 7 22 20 54 26 37 29 38 11 12 13 15 18 16 19 46 11 12 13 14 39 40 41 42 43 44 16 17 16 20 45 19 21 24 47 48 23 49 50 25 51 27 28 26 52 29 30 26 53 31 55 32 56 33 34 57 35 58 35 59 36 60 36 61 62 63 64 65 66 67 68 69 2 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 15 8 16 20 45 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 64 65 66 67 68 69 7.4355 8.4355 6.4355 8.3015 2.584 9.1675 7.4355 8.3015 5.6232 7.4355 6.7284 8.1426 8.3015 6.5695 7.4355 6.5695 5.6232 9.1675 5.0396 7.4355 5.2159 7.4355 4.0082 10.0336 4.1869 3.579 8.3015 6.5695 10.0336 10.8996 8.3015 6.5695 10.8996 11.7656 7.4355 11.7656 2 9.1675 6.29 6.29 8.581 8.581 8.5136 8.9121 7.9724 5.4306 9.5661 8.769 7.2234 6.8249 5.5857 3.6501 3.9364 8.3015 8.8384 6.0325 10.8996 8.8384 6.0325 10.8996 12.3026 7.4355 12.3026 2.5033 1.6379 1.4967 8.5475 9.1675 9.7875 -1.7671 -1.7671 -1.7671 4.1471 0.5135 0.6471 -0.7671 2.1471 2.4518 0.6471 -0.06 -0.06 1.1471 1.1471 2.6471 2.1471 0.8424 2.6471 1.6471 3.6471 -0.1096 -2.7671 1.5556 2.1471 -0.2249 0.6134 -3.2671 -3.2671 1.1471 2.6471 -4.2671 -4.2671 0.6471 2.1471 -4.7671 1.1471 1.3253 -0.3529 0.3784 -0.4984 -0.4984 0.3784 0.5645 1.2548 2.9571 3.0412 3.1221 3.1221 4.2297 3.5394 -0.6073 2.0617 -0.792 4.7671 -2.9571 -2.9571 3.2671 -4.5771 -4.5771 0.0271 2.4571 -5.3871 0.8371 1.6874 1.8286 0.9632 -0.3529 -0.9729 -0.3529 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 15 17 17 19 21 22 22 23 24 24 25 27 28 29 30 31 32 33 34 16 19 16 17 20 19 21 23 25 27 28 26 29 30 26 31 32 33 34 35 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 916 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000005801600000003C60C100000000005801F400001E04104800000E2CE1DE0632C7F3C99602A00324624470C288302122200899383E6C980E76E2C4F19B94702866D019D8E80790D0F30FA0000002000A00004000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>)-1&apos;-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-(phenylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1'-besyl-7-methoxy-2-o-anisyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31N3O5S/c1-36-21-12-13-23-24(14-21)30-28-25(16-33)31(15-20-8-6-7-11-26(20)37-2)17-29(27(23)28)18-32(19-29)38(34,35)22-9-4-3-5-10-22/h3-14,25,30,33H,15-19H2,1-2H3/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVSIWPBYEWNBFM-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.19844227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.6 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)C5=CC=CC=C5)CC6=CC=CC=C6OC)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)C5=CC=CC=C5)CC6=CC=CC=C6OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.19844227 38 1 1 0 0 0 0 0 1 -1