66575168 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 22 22 16 8 8 7 7 7 7 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 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 4 2 4 6 -1 7 -1 8 -1 9 -1 10 -1 11 -1 12 -1 13 -1 3 3 3 3 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 4 5 6 7 14 15 26 27 28 29 30 31 32 33 34 35 36 37 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 76 77 78 79 80 81 82 83 2.6124 9.2794 0.9848 0 0.8111 3.2552 1.9696 3.3784 1.8464 9.7794 8.7794 8.4134 10.1455 3.2552 1.9696 2.3892 2.8356 4.1212 1.1036 2.3892 2.8356 4.1212 1.1036 3.2552 1.9696 4.3181 3.2048 0.9067 2.02 9.2794 10.7794 9.2794 7.7794 7.5474 8.4134 11.0115 10.1455 1.8522 3.3726 4.6582 0.5667 1.8522 3.3726 4.6582 0.5667 3.2552 1.9696 4.5302 4.9008 4.1061 2.5942 3.0971 3.8154 0.6946 0.3241 1.1187 2.6306 2.1277 1.4094 8.7425 8.9694 9.8164 10.7794 11.3994 10.7794 9.8164 9.5894 8.7425 7.7794 7.1594 7.7794 7.8574 7.0105 7.2374 7.7934 8.4134 9.0334 10.7015 11.5484 11.3215 10.7655 10.1455 9.5255 4.386 4.386 3.7936 3.9673 2.8089 5.1521 3.62 3.7433 5.0288 3.52 5.2521 3.886 4.886 6.1521 2.62 6.6521 2.12 6.6521 2.12 7.6521 1.12 7.6521 1.12 8.1521 0.62 4.0853 2.7584 4.6868 6.0136 2.654 3.52 6.1181 5.2521 4.386 2.886 4.386 5.886 6.3421 2.43 6.3421 2.43 7.9621 0.81 7.9621 0.81 8.7721 0 3.5027 4.2973 4.6679 2.8661 2.1479 2.6508 5.2694 4.4748 4.1042 5.906 6.6242 6.1213 2.964 2.1171 2.344 2.9 3.52 4.14 5.8081 6.655 6.4281 5.8721 5.2521 4.6321 4.923 4.696 3.8491 2.886 2.266 2.886 3.8491 4.076 4.923 5.886 6.506 5.886 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 17 18 19 20 21 22 23 16 18 17 19 20 21 22 23 24 25 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF000400002000000000000000000000000000000306000000000000000014000001C0000400000080881100432C08200000080002442403082000020020008880008648808202280919180200060800008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;titanium(4+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10N2O2S.6C2H6N.2Ti/c15-17(16,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;6*1-3-2;;/h1-10H;6*1-2H3;;/q-2;6*-1;2*+4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUXNKKCWHJNHGE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.242325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H46N8O2STi2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.242325 37 0 0 0 0 0 0 0 9 -1