60185359 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 70 71 72 73 74 75 16 9 8 8 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 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 1 1 2 3 3 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 38 39 39 39 40 41 41 42 4 5 9 27 40 23 61 24 29 38 15 18 24 19 20 17 22 54 24 32 60 13 14 15 16 19 43 44 20 45 46 47 48 17 21 18 23 49 50 51 52 53 22 25 26 55 56 28 57 29 58 30 31 29 59 33 62 34 63 36 37 35 39 35 64 65 40 66 41 67 68 69 70 71 72 73 42 42 74 75 2 2 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 18 8 17 23 49 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 70 71 72 73 74 75 7.4355 13.4977 6.5695 8.4355 6.4355 9.1675 2.584 8.3015 7.4355 5.6232 10.0336 7.4355 6.5695 8.3015 8.3015 6.5695 6.5695 7.4355 6.5695 8.3015 5.6232 5.0396 7.4355 9.1675 5.2159 4.0082 7.4355 4.1869 3.579 6.5695 8.3015 10.8996 6.5695 8.3015 7.4355 11.7656 10.8996 2 5.7034 12.6316 11.7656 12.6316 6.3574 5.9589 8.9121 8.5136 8.5136 8.9121 7.9724 5.9589 6.3574 8.5136 8.9121 5.4306 8.0461 7.6475 5.5857 3.6501 3.9364 10.0336 6.5695 6.0325 8.8384 8.8384 7.4355 11.7656 10.3627 2.5033 1.6379 1.4967 5.3934 5.1665 6.0134 11.7656 13.1686 -2.06 2.44 4.44 -2.06 -2.06 3.94 0.8064 2.44 -1.06 2.7447 2.44 0.94 0.44 0.44 1.44 1.44 2.44 2.94 -0.56 -0.56 1.1353 1.94 3.94 2.94 0.1833 1.8486 -3.06 0.068 0.9062 -3.56 -3.56 2.94 -4.56 -4.56 -5.06 2.44 3.94 1.6182 -5.06 2.94 4.44 3.94 1.0226 0.3323 0.3323 1.0226 0.8574 1.5477 3.25 -0.4523 -1.1426 -1.1426 -0.4523 3.334 3.8323 4.5226 -0.3144 2.3546 -0.4991 1.82 5.06 -3.25 -3.25 -4.87 -5.68 1.82 4.25 1.9802 2.1215 1.2561 -4.5231 -5.37 -5.5969 5.06 4.25 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 16 16 18 21 21 22 25 26 27 27 28 30 31 32 32 33 34 36 37 40 41 17 22 17 21 23 22 25 26 28 29 30 31 29 33 34 36 37 35 35 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 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 3 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 00000371F07BB9004000000000000000000000000001600000003C78C102000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122200899383E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000082000200004000010400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(m-tolylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methylphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-<I>N</I>-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1&apos;-(3-methylphenyl)sulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methylphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3-fluorophenyl)-7-methoxy-1-methylol-1'-(m-tolylsulfonyl)spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H33FN4O5S/c1-20-5-3-8-24(15-20)42(39,40)35-13-11-31(12-14-35)19-36(30(38)33-22-7-4-6-21(32)16-22)27(18-37)29-28(31)25-10-9-23(41-2)17-26(25)34-29/h3-10,15-17,27,34,37H,11-14,18-19H2,1-2H3,(H,33,38)/t27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFOOAYMMTLFPQJ-HHHXNRCGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.21556950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H33FN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.21556950 42 1 1 0 0 0 0 0 1 -1