9810773 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 16 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 25 26 26 27 27 28 29 29 29 30 31 31 32 32 33 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 41 41 42 42 43 43 43 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 4 5 14 31 22 29 24 28 37 33 45 41 42 44 52 101 53 102 52 53 24 25 32 35 36 44 46 89 18 19 23 24 20 54 55 21 56 57 22 58 59 22 60 61 62 25 26 27 28 63 30 64 30 32 65 66 67 33 34 68 69 38 39 70 41 71 72 42 73 74 43 75 76 40 77 40 78 44 79 80 81 82 83 84 85 86 87 88 47 48 49 90 91 92 93 94 95 96 97 98 51 52 99 53 100 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 1 2 1 1 1 1 50 52 99 51 100 53 2 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 14.2592 13.1714 14.9315 13.4502 15.0682 9.6667 16.2482 16.6355 17.6049 0.5369 4.8671 1.403 4.001 13.6714 14.9035 16.2036 13.1714 14.0374 12.3054 14.0374 12.3054 13.1714 12.3624 13.9804 12.6714 11.347 11.9864 10.6441 14.0374 10.9659 14.847 14.0374 15.8415 14.4402 14.9035 15.7695 8.9947 16.4293 15.028 16.0226 15.7695 16.6355 8.0174 16.6103 17.2428 16.7914 17.3792 15.9824 17.6004 2.269 3.135 1.403 4.001 14.648 14.2495 12.0933 11.6948 14.2495 14.648 11.6948 12.0933 13.7083 11.1622 12.1848 14.648 14.2495 10.5529 13.4269 13.8254 13.8236 14.2929 14.6914 16.168 15.371 9.5192 8.7602 17.0459 14.7759 15.371 16.168 17.2461 16.8476 7.8861 7.4114 8.1486 17.178 17.8594 17.3076 15.587 17.8808 17.7436 16.8776 16.3468 15.4808 15.6179 17.236 18.102 17.9648 2.269 3.135 0 5.404 9.3228 3.975 7.2537 9.9106 8.735 7.8875 9.1138 0.9749 12.4543 8.046 7.546 6.546 9.046 8.5138 1.975 13.4724 6.975 6.475 6.475 5.475 5.475 4.975 7.5627 7.5627 8.5138 7.3305 9.2985 8.0992 3.475 9.0898 10.1318 2.475 10.0273 11.0454 0.9749 2.475 8.628 10.8363 11.8544 11.7499 0.4749 1.975 8.4164 12.5589 9.0092 14.2814 15.0905 14.8692 13.6937 8.046 7.546 7.546 8.046 6.3673 7.0576 7.0576 6.3673 4.8923 5.5826 5.5826 4.8923 4.665 6.7386 9.8859 3.3673 4.0576 9.5522 2.5826 1.8923 11.1102 1.0826 0.3923 2.9499 2.9499 8.9586 9.202 10.7715 12.4208 0 0 1.8673 2.5576 9.0223 8.2851 7.8104 8.3926 8.9444 9.6258 13.5372 14.726 15.592 15.4549 15.3708 15.2336 14.3676 13.1921 13.3292 14.1952 8.666 6.926 7.736 7.856 8 8 8 8 8 8 8 8 8 8 8 8 23 23 25 26 27 28 31 31 33 34 38 39 25 26 27 28 30 30 33 34 38 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C004000000000000000000000000001600000003C60C1000000000058014000001E04104800000E9CE1D80632CF83C00602880225D25870C2081025220008881B0E6CC80E2632C4B59B873928E4D411D8F987BEDCF2CF90400100000220006080020000044000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4-[5'-ethoxy-4-(2-morpholinoethoxy)-2'-oxo-spiro[cyclohexane-1,3'-indoline]-1'-yl]sulfonyl-3-methoxy-benzamide;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;N-tert-butyl-4-[[5'-ethoxy-4-[2-(4-morpholinyl)ethoxy]-2'-oxo-1'-spiro[cyclohexane-1,3'-indole]yl]sulfonyl]-3-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;<I>N</I>-<I>tert</I>-butyl-4-[5&apos;-ethoxy-4-(2-morpholin-4-ylethoxy)-2&apos;-oxospiro[cyclohexane-1,3&apos;-indole]-1&apos;-yl]sulfonyl-3-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxidanylidene-spiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-tert-butyl-4-[5'-ethoxy-2'-keto-4-(2-morpholinoethoxy)spiro[cyclohexane-1,3'-indoline]-1'-yl]sulfonyl-3-methoxy-benzamide;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H45N3O8S.C4H4O4/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4;5-3(6)1-2-4(7)8/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVYUFJMPTILYEX-WLHGVMLRSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.30369518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H49N3O12S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 207 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.30369518 53 0 0 0 1 1 0 0 2 -1