70680038 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 16 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 4 5 7 26 17 18 11 13 18 11 16 17 21 29 22 24 47 11 12 14 15 38 13 39 40 17 41 16 19 20 22 23 21 25 42 24 28 43 44 45 27 46 30 27 48 32 33 49 31 50 51 52 53 34 54 34 55 35 56 36 57 58 37 59 37 60 61 2 2 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 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 10 11 14 12 15 2 1 11 6 7 10 38 1 1 13 6 12 17 41 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 4.5764 4.0011 2.7441 5.3854 3.7674 4.0525 5.1642 2.6656 8.0048 5.6642 4.8552 5.3546 4.3605 6.4732 6.4732 6.1642 3.6803 3.0429 7.4886 6.4724 2.3448 7.4184 6.8492 7.424 8.1916 3.9886 7.8697 5.7304 2 7.6336 5.94 2.9941 4.3954 6.8916 2.4063 3.8076 2.8131 4.1669 5.2889 5.9608 4.7122 7.6734 1.9652 1.7969 7.609 6.6508 8.6248 8.7975 8.2828 5.1404 1.5373 1.5873 2.4627 8.2236 5.48 2.742 5.012 7.0215 1.7897 4.0598 2.4487 1.6769 -3.3426 0.5147 2.2646 1.0891 -0.6696 0.8678 -2.1888 -1.7535 -0.671 -0.0832 -1.6156 -1.6148 -0.0832 -1.2588 0.8678 -2.3954 -0.4396 -0.3155 -2.2529 -1.2043 -0.9508 1.6526 -2.5602 0.4532 2.4859 1.4439 -2.9233 -2.9352 -3.538 -3.9011 2.3814 3.3994 -4.2084 3.1904 4.2084 4.1039 0.4155 -2.2321 -1.7458 -2.3886 -0.9073 -0.7142 -1.4945 -0.3608 2.24 -1.7513 0.322 1.9062 -2.7327 -2.5225 -3.3978 -3.3478 -3.7286 -4.3167 1.815 3.4642 -4.8147 3.1256 4.7748 4.6055 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 13 14 14 15 15 16 19 20 20 23 24 25 26 26 28 30 31 32 33 35 36 22 24 15 38 41 16 19 20 22 23 25 24 28 27 30 27 32 33 31 34 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C580003C60C100000016005801F400001E04104000000E28C1DE043FC1F3C99002A80335775470C2803031022008D9B9B864988860F2C091B1942008689702C8C8271889C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,7<I>S</I>,9<I>S</I>)-16-(benzenesulfonyl)-9-(1<I>H</I>-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,7S,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,7S,9S)-9-(1H-indol-3-yl)-5-methyl-16-(phenylsulfonyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,7S,9S)-16-besyl-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H24N4O4S/c1-30-17-25(33)31-24(26(30)34)15-28(21-16-29-22-13-7-5-11-19(21)22)20-12-6-8-14-23(20)32(27(28)31)37(35,36)18-9-3-2-4-10-18/h2-14,16,24,27,29H,15,17H2,1H3/t24-,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHEAHUALRRQBCX-SAAIGDAKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.15182643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)C6=CNC7=CC=CC=C76 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC(=O)N2[C@H](C1=O)C[C@]3([C@@H]2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)C6=CNC7=CC=CC=C76 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.15182643 37 3 3 0 0 0 0 0 1 -1