PC-Compounds ::= { { id { id cid 51336174 }, 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 }, element { s, o, n, n, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 20, 18, 11, 12, 13, 15, 18, 43, 6, 21, 22, 7, 23, 9, 10, 14, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 37, 38, 39, 40, 41, 42, 17, 19, 44, 21, 20, 45, 46, 47, 48, 23, 24, 25, 26, 49, 27, 50, 27, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 16, below 37, 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 }, conformers { { x { { 59047, 10, -4 }, { 66353, 10, -4 }, { 85458, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 105028, 10, -4 }, { 101921, 10, -4 }, { 98349, 10, -4 }, { 92136, 10, -4 }, { 88564, 10, -4 }, { 75673, 10, -4 }, { 114813, 10, -4 }, { 72566, 10, -4 }, { 68994, 10, -4 }, { 7109, 10, -3 }, { 59674, 10, -4 }, { 62439, 10, -4 }, { 54996, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 109169, 10, -4 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 103613, 10, -4 }, { 96037, 10, -4 }, { 86873, 10, -4 }, { 94449, 10, -4 }, { 88359, 10, -4 }, { 82426, 10, -4 }, { 79813, 10, -4 }, { 116091, 10, -4 }, { 12088, 10, -3 }, { 113534, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 5864, 10, -3 }, { 76759, 10, -4 }, { 61801, 10, -4 }, { 48933, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 20641, 10, -4 }, { -1429, 10, -3 }, { 16288, 10, -4 }, { 2658, 10, -4 }, { -18414, 10, -4 }, { -26462, 10, -4 }, { -34509, 10, -4 }, { 20412, 10, -4 }, { 10907, 10, -4 }, { 27855, 10, -4 }, { 8845, 10, -4 }, { 25793, 10, -4 }, { 14226, 10, -4 }, { 22474, 10, -4 }, { 4721, 10, -4 }, { 21669, 10, -4 }, { 31447, 10, -4 }, { -6847, 10, -4 }, { 36462, 10, -4 }, { 29783, 10, -4 }, { -8909, 10, -4 }, { -21462, 10, -4 }, { -31462, 10, -4 }, { -16462, 10, -4 }, { -36462, 10, -4 }, { -21462, 10, -4 }, { -31462, 10, -4 }, { 15798, 10, -4 }, { 471, 10, -3 }, { 10034, 10, -4 }, { 31132, 10, -4 }, { 33608, 10, -4 }, { 5568, 10, -4 }, { 3092, 10, -4 }, { 3199, 10, -3 }, { 26667, 10, -4 }, { 9611, 10, -4 }, { 16408, 10, -4 }, { 23753, 10, -4 }, { 28541, 10, -4 }, { -1476, 10, -4 }, { 3847, 10, -4 }, { 7273, 10, -4 }, { 33959, 10, -4 }, { 42629, 10, -4 }, { 31083, 10, -4 }, { -2712, 10, -4 }, { -8036, 10, -4 }, { -10262, 10, -4 }, { -42662, 10, -4 }, { -18362, 10, -4 }, { -34562, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 13, 16, 17, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 16, 20, 6, 22, 7, 23, 15, 17, 19, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 499, 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 5 }, { 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 1 }, { 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 6 }, { 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 '00000371E07BA0004000000000000000000000000001624000003C40 0000000000005801FC00001E04180000000D28C5D604B2C1B3C80008AE0125725400830484219A 1058D8B8B874980860A2E091B1942008609600E8C8071000000A00000000000000200000000000 000040000000000000'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 "2-(benzotriazol-1-yl)-N-[2-(4-methyl-1-piperidyl)-2-(2-thi enyl)ethyl]acetamide" }, { 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 "2-(1-benzotriazolyl)-N-[2-(4-methyl-1-piperidinyl)-2-thiop hen-2-ylethyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidin-1-yl) -2-thiophen-2-ylethyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thio phen-2-ylethyl]acetamide" }, { 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 "2-(benzotriazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thio phen-2-yl-ethyl]ethanamide" }, { 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-(benzotriazol-1-yl)-N-[2-(4-methylpiperidino)-2-(2-thien yl)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H25N5OS/c1-15-8-10-24(11-9-15)18(19-7-4-12-27- 19)13-21-20(26)14-25-17-6-3-2-5-16(17)22-23-25/h2-7,12,15,18H,8-11,13-14H2,1H3 ,(H,21,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CVURDNQAAKRCSX-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 { 31, 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 "383.17798161" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(CNC(=O)CN2C3=CC=CC=C3N=N2)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(CNC(=O)CN2C3=CC=CC=C3N=N2)C4=CC=CS4" }, { 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 { 913, 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 "383.17798161" } }, count { heavy-atom 27, 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 } } }