PC-Compounds ::= { { id { id cid 1547484 }, 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, 56 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 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, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 3, 4, 5, 6, 7, 8, 6, 29, 30, 7, 31, 32, 9, 10, 33, 34, 35, 36, 37, 11, 38, 39, 12, 14, 13, 15, 20, 40, 16, 41, 17, 42, 18, 43, 19, 44, 21, 45, 22, 46, 21, 47, 22, 48, 23, 49, 50, 51, 24, 25, 26, 52, 27, 53, 28, 54, 28, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 40, right 20, rtop 49, rbottom 23, parity opposite, type planar } }, 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, 56 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 45981, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 14631, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 } }, y { { -175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -337, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 144, 10, -2 }, { -213, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -213, 10, -2 }, { -294, 10, -2 }, { -537, 10, -2 }, { -537, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 13, 14, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 12, 14, 13, 15, 16, 17, 18, 19, 21, 22, 21, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 429, 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 2 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B00000000000000000000000000000000000000003C60 C1000000000000015000001C00000000000C28C118043000830000008002204200008200002000 000888000804880860228091119420086080008888071080C00E00000000000000000000000000 000000000000000000'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 "1-benzhydryl-4-[(E)-cinnamyl]piperazine" }, { 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 "1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine" }, { 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 "1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine" }, { 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 "1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine" }, { 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 "1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine" }, { 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 "1-benzhydryl-4-[(E)-cinnamyl]piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(2 2-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DERZBLKQOCDDDZ-JLHYYAGUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 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 "368.225248902" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H28N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=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 "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.225248902" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }