60158468 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 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 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 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 36 37 37 38 38 39 40 40 40 4 5 7 27 16 17 11 13 17 11 15 10 20 21 16 18 24 11 12 14 41 13 42 43 16 44 15 19 22 18 45 46 26 47 23 29 25 48 28 49 25 31 30 50 51 52 28 53 33 34 54 32 55 36 56 57 35 58 35 59 37 60 38 61 62 40 63 64 39 65 39 66 67 68 69 70 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 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 10 8 12 11 14 2 1 11 6 10 7 41 2 1 13 6 16 12 44 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 7.2003 6.6249 5.3679 8.0093 6.3913 6.6764 7.7881 9.0971 5.2895 8.2881 7.479 7.9784 6.9844 9.0971 8.7881 6.3041 5.6668 4.9686 10.1125 9.0962 10.0422 9.473 10.0478 4.6238 10.6286 10.8154 6.6125 10.4935 8.3542 3.6447 10.2574 8.5638 7.0192 5.618 9.5154 2.9791 6.4314 5.0302 5.4369 2 6.7907 7.9127 8.5846 7.336 4.589 4.4207 10.2973 10.2328 9.2746 4.3943 5.1512 11.2486 11.4214 10.9066 7.7643 3.8743 3.1174 10.8474 8.1038 7.6358 5.3658 9.6454 2.7496 3.5064 6.6836 4.4136 5.0725 2.126 1.393 1.874 1.6769 -3.3426 0.5147 2.2646 1.0891 -0.6696 0.8678 -1.2588 -2.1888 -0.671 -0.0832 -1.6156 -1.6148 -0.0832 0.8678 -2.3954 -0.4396 -1.2043 -0.3155 -2.2529 -0.9508 1.6526 -2.5602 -2.9352 -1.7535 0.4532 2.4859 1.4439 -2.9233 -2.7318 -3.538 -3.9011 3.3994 2.3814 -4.2084 -3.4782 4.2084 3.1904 4.1039 -3.2749 0.4155 -2.2321 -1.7458 -2.3886 -0.7142 -1.4945 -0.9073 -0.3608 2.24 -3.5111 -3.2612 -1.7513 0.322 1.9062 -2.7327 -2.1559 -2.4058 -3.7286 -4.3167 3.4642 1.815 -4.8147 -4.0541 -3.8042 4.7748 3.1256 4.6055 -2.6678 -3.1488 -3.8819 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 14 14 15 19 20 20 21 22 23 23 26 27 27 29 31 32 33 34 37 38 20 21 8 41 44 15 19 22 26 23 29 25 28 25 31 28 33 34 32 35 35 37 38 39 39 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C580003C60C100000016005801F400001E04004000000CA8C1DE043FC1F30C1002A80335775470C2803031022008D839B864988860F2C0D1B1942008688702C8C8271C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-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 (1R,7R,9R)-16-(benzenesulfonyl)-5-butyl-9-(1-indolyl)-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>R</I>,7<I>R</I>,9<I>R</I>)-16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-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 (1R,7R,9R)-16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-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 (1R,7R,9R)-5-butyl-9-indol-1-yl-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 (1R,7R,9R)-16-besyl-5-butyl-9-indol-1-yl-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/C31H30N4O4S/c1-2-3-18-32-21-28(36)34-27(29(32)37)20-31(33-19-17-22-11-7-9-15-25(22)33)24-14-8-10-16-26(24)35(30(31)34)40(38,39)23-12-5-4-6-13-23/h4-17,19,27,30H,2-3,18,20-21H2,1H3/t27-,30-,31-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LKDAMPAEBLDBQP-VEIFUORISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.19877662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H30N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1CC(=O)N2[C@@H](C1=O)C[C@@]3([C@H]2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.19877662 40 3 3 0 0 0 0 0 1 -1