PC-Compounds ::= { { id { id cid 68652395 }, atoms { aid { 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 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 12, 17, 23, 16, 27, 7, 8, 32, 10, 13, 9, 39, 40, 9, 10, 31, 11, 33, 34, 35, 36, 14, 15, 13, 19, 20, 16, 37, 18, 38, 17, 18, 41, 21, 42, 22, 43, 22, 44, 45, 24, 46, 47, 25, 26, 28, 48, 29, 49, 50, 51, 52, 30, 53, 30, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 31, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 46783, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 59519, 10, -4 }, { 64519, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 95719, 10, -4 }, { 71419, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 110719, 10, -4 }, { 86419, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 118819, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 } }, y { { 40004, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 23296, 10, -4 }, { 23909, 10, -4 }, { 40617, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { 40617, 10, -4 }, { 31956, 10, -4 }, { 14636, 10, -4 }, { 36956, 10, -4 }, { 26956, 10, -4 }, { 14636, 10, -4 }, { 5976, 10, -4 }, { 5976, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { 41956, 10, -4 }, { 21956, 10, -4 }, { 36956, 10, -4 }, { 26956, 10, -4 }, { -20005, 10, -4 }, { -28665, 10, -4 }, { -28665, 10, -4 }, { -37326, 10, -4 }, { 14636, 10, -4 }, { -37326, 10, -4 }, { -45986, 10, -4 }, { -45986, 10, -4 }, { 26587, 10, -4 }, { 17927, 10, -4 }, { 25417, 10, -4 }, { 29402, 10, -4 }, { 46722, 10, -4 }, { 42737, 10, -4 }, { 20005, 10, -4 }, { 5976, 10, -4 }, { 45986, 10, -4 }, { 35247, 10, -4 }, { -8054, 10, -4 }, { 48156, 10, -4 }, { 15756, 10, -4 }, { 40056, 10, -4 }, { 23856, 10, -4 }, { -1602, 10, -3 }, { -2399, 10, -3 }, { -23296, 10, -4 }, { -37326, 10, -4 }, { 11536, 10, -4 }, { 20005, 10, -4 }, { 17736, 10, -4 }, { -37326, 10, -4 }, { -51355, 10, -4 }, { -51355, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 11, 11, 12, 12, 13, 14, 15, 16, 17, 19, 20, 21, 24, 24, 25, 26, 28, 29 }, aid2 { 10, 12, 10, 13, 9, 14, 15, 13, 19, 20, 16, 18, 17, 18, 21, 22, 22, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 505, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003060 C000000000005801F400001E04100000000C2CE1DE0632C7B2C81408A4032462440083F8A0612A 384898BC3EEC980D66A2E4F19B96382AE4D011EAE807B0D0320E20000100000041004000020000 008200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzothiazol-2-yl)-N-[(4-benzyloxy-3-methoxy-phenyl )methyl]ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphe nyl)methyl]ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmet hoxyphenyl)methyl]ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphe nyl)methyl]ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxy-ph enyl)methyl]ethane-1,2-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-amino-1-(1,3-benzothiazol-2-yl)ethyl]-(4-benzoxy-3-meth oxy-benzyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N3O2S/c1-28-22-13-18(11-12-21(22)29-16-17-7 -3-2-4-8-17)15-26-20(14-25)24-27-19-9-5-6-10-23(19)30-24/h2-13,20,26H,14-16,25 H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGQIRNXSLVVTBS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 976, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.16674822" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }