49849293 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 16 16 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 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 4 -1 11 1 1 1 2 2 2 2 3 3 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 14 15 15 15 17 17 18 18 19 20 21 21 22 23 23 24 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 33 34 35 36 37 37 39 40 40 41 41 42 42 43 12 16 4 5 6 13 18 24 38 14 16 19 24 29 38 57 64 65 66 67 13 14 17 21 16 20 23 22 27 19 20 25 44 22 45 46 25 47 26 48 31 32 49 50 51 30 34 40 35 36 37 41 35 52 36 53 34 38 39 54 55 56 39 58 59 42 60 43 61 43 62 63 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 4.0812 2.269 7.8319 2.269 1.269 3.269 13.0698 4.0812 8.6367 12.2038 9.0018 3.135 2.269 3.135 5.6648 4.6648 1.403 7.1648 7.6648 6.1648 2.269 1.403 6.1648 8.7397 7.1648 9.6057 0.5369 15.6679 11.3378 15.6679 9.6057 10.4718 13.9359 14.8019 10.4718 11.3378 14.8019 13.0698 13.9359 16.5619 16.5619 17.4679 17.4679 5.8548 2.269 0.866 5.8548 7.4748 0.2269 0 0.8469 9.0688 10.4718 14.8019 10.4718 11.8747 12.2038 14.8019 13.3989 16.5547 16.5547 18.0037 18.0037 9.5388 8.4649 8.6918 9.3118 2.1953 1 4.603 0 1 1 4.6979 3.8047 3.2092 6.1979 10.8962 2.5 2 3.5 3 3 2.5 3.866 3 3.866 4 3.5 2.134 4.1979 2.134 4.6979 2 6.1979 5.6979 7.1979 5.6979 4.1979 6.1979 5.6979 6.1979 4.6979 7.6979 5.6979 7.1979 5.6633 7.7326 6.1771 7.2187 4.403 4.62 3.81 1.597 1.597 2.5369 1.69 1.4631 6.0079 3.5779 5.0779 6.8179 4.3879 6.8179 8.3179 7.5079 5.0433 8.3526 5.865 7.5308 11.2062 10.5862 11.4331 10.3592 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 8 8 9 9 12 12 13 14 15 15 17 18 18 19 21 23 26 26 28 28 28 29 29 30 30 31 32 33 33 37 40 41 42 12 16 18 24 14 16 19 24 13 14 17 21 20 23 22 19 20 25 22 25 31 32 30 34 40 35 36 37 41 35 36 34 39 39 42 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800600000000000000000000000000162C000003060C1830000000058C1FE00001E04100000000C0881DE0032C1F2C8100AAC0325725470C3F0E0650A3848983D3064D80820B2E0959184210C609400E8C9871888C08EC8000280201403009000050040280600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-[[2-naphthalenyl(oxo)methyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;6-methyl-2-[2-[4-(naphthalen-2-ylcarbonylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;6-methyl-2-[2-[4-(2-naphthoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H21N3O4S3.H3N/c1-18-6-14-26-28(29(18)42(37,38)39)41-32(35-26)23-11-15-25-27(17-23)40-31(34-25)20-9-12-24(13-10-20)33-30(36)22-8-7-19-4-2-3-5-21(19)16-22;/h2-17H,1H3,(H,33,36)(H,37,38,39);1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXTRGMWHGXTXLF-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.09596878 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H24N4O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC7=CC=CC=C7C=C6)S(=O)(=O)[O-].[NH4+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC7=CC=CC=C7C=C6)S(=O)(=O)[O-].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.09596878 43 0 0 0 0 0 0 0 2 -1