PC-Compounds ::= { { id { id cid 56932132 }, 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 }, element { s, o, 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, c, c, 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, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 27, 12, 28, 9, 11, 12, 6, 10, 13, 7, 17, 18, 28, 44, 14, 31, 32, 12, 33, 34, 15, 16, 17, 21, 22, 23, 19, 35, 20, 36, 24, 19, 20, 37, 38, 25, 39, 27, 40, 41, 26, 42, 26, 43, 45, 46, 29, 30, 47, 48, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 59237, 10, -4 }, { 66353, 10, -4 }, { 105493, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 101921, 10, -4 }, { 56103, 10, -4 }, { 49889, 10, -4 }, { 72566, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 59209, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 3732, 10, -3 }, { 92136, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 2866, 10, -3 }, { 68725, 10, -4 }, { 53345, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68742, 10, -4 }, { 1086, 10, -2 }, { 118385, 10, -4 }, { 125063, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 77318, 10, -4 }, { 71532, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 2866, 10, -3 }, { 73735, 10, -4 }, { 47145, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 103847, 10, -4 }, { 14631, 10, -4 }, { 73765, 10, -4 }, { 123648, 10, -4 }, { 116072, 10, -4 }, { 120449, 10, -4 }, { 129204, 10, -4 }, { 129678, 10, -4 } }, y { { 36124, 10, -4 }, { -13953, 10, -4 }, { -5704, 10, -4 }, { 2996, 10, -4 }, { -18077, 10, -4 }, { -26124, 10, -4 }, { -34172, 10, -4 }, { 11244, 10, -4 }, { 10439, 10, -4 }, { -8572, 10, -4 }, { 5058, 10, -4 }, { -651, 10, -3 }, { -21124, 10, -4 }, { 19944, 10, -4 }, { -2385, 10, -4 }, { 14563, 10, -4 }, { -31124, 10, -4 }, { 9182, 10, -4 }, { -323, 10, -4 }, { 16625, 10, -4 }, { -16124, 10, -4 }, { 23018, 10, -4 }, { 28044, 10, -4 }, { -36124, 10, -4 }, { -21124, 10, -4 }, { -31124, 10, -4 }, { 33018, 10, -4 }, { 3801, 10, -4 }, { 5864, 10, -4 }, { -1579, 10, -4 }, { 13359, 10, -4 }, { 556, 10, -3 }, { -2375, 10, -4 }, { -7698, 10, -4 }, { -8278, 10, -4 }, { 19178, 10, -4 }, { -4938, 10, -4 }, { 22518, 10, -4 }, { -9924, 10, -4 }, { 19365, 10, -4 }, { 28055, 10, -4 }, { -42324, 10, -4 }, { -18024, 10, -4 }, { 17138, 10, -4 }, { -34224, 10, -4 }, { 36653, 10, -4 }, { 914, 10, -3 }, { 11616, 10, -4 }, { -572, 10, -3 }, { -6194, 10, -4 }, { 2561, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 11, 11, 13, 13, 14, 14, 15, 16, 17, 18, 18, 21, 22, 24, 25 }, aid2 { 23, 27, 6, 13, 7, 17, 15, 16, 17, 21, 22, 23, 19, 20, 24, 19, 20, 25, 27, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 598, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07BB0004000000000000000000000000001624000003060 0000000000005801FC00001E04180000000C08C5DE04B2C1B3C80008AE0325725400830484219A 1058D839B874980860A2E091B1942008609600E8C8071000000800008000000000200001000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino ]phenyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethy l)amino]phenyl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylm ethyl)amino]phenyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)a mino]phenyl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)a mino]phenyl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl ]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13 -16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1 H3,(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TWIVXCFEBRGEKY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.14159610" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.14159610" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }