PC-Compounds ::= { { id { id cid 53364516 }, 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, 57, 58 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 6, 10, 12, 4, 12, 16, 5, 19, 7, 11, 33, 8, 34, 35, 9, 36, 37, 10, 38, 39, 40, 41, 13, 42, 43, 14, 15, 17, 44, 18, 45, 19, 46, 20, 47, 20, 48, 21, 49, 22, 23, 24, 50, 25, 51, 26, 27, 26, 52, 53, 28, 29, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 33, 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, 56, 57, 58 }, conformers { { x { { 33818, 10, -4 }, { 4783, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 62731, 10, -4 }, { 57776, 10, -4 }, { 61843, 10, -4 }, { 55965, 10, -4 }, { 4602, 10, -3 }, { 41953, 10, -4 }, { 63654, 10, -4 }, { 43763, 10, -4 }, { 73599, 10, -4 }, { 77666, 10, -4 }, { 79477, 10, -4 }, { 46551, 10, -4 }, { 87611, 10, -4 }, { 89422, 10, -4 }, { 54641, 10, -4 }, { 93489, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 55254, 10, -4 }, { 66983, 10, -4 }, { 6615, 10, -3 }, { 61538, 10, -4 }, { 54256, 10, -4 }, { 46452, 10, -4 }, { 40004, 10, -4 }, { 36813, 10, -4 }, { 37646, 10, -4 }, { 58081, 10, -4 }, { 65363, 10, -4 }, { 74022, 10, -4 }, { 76955, 10, -4 }, { 40654, 10, -4 }, { 90133, 10, -4 }, { 93066, 10, -4 }, { 99655, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 19491, 10, -4 }, { 29672, 10, -4 }, { 12446, 10, -4 }, { 12446, 10, -4 }, { 2935, 10, -4 }, { 30717, 10, -4 }, { 39852, 10, -4 }, { 47942, 10, -4 }, { 46897, 10, -4 }, { 37762, 10, -4 }, { 22627, 10, -4 }, { 20536, 10, -4 }, { 23672, 10, -4 }, { 32807, 10, -4 }, { 15582, 10, -4 }, { 2935, 10, -4 }, { 33853, 10, -4 }, { 16627, 10, -4 }, { -2942, 10, -4 }, { 25762, 10, -4 }, { -12942, 10, -4 }, { -17942, 10, -4 }, { -17942, 10, -4 }, { -27942, 10, -4 }, { -27942, 10, -4 }, { -32942, 10, -4 }, { -32942, 10, -4 }, { -27942, 10, -4 }, { -42942, 10, -4 }, { -32942, 10, -4 }, { -47942, 10, -4 }, { -42942, 10, -4 }, { 25053, 10, -4 }, { 36385, 10, -4 }, { 44312, 10, -4 }, { 5066, 10, -3 }, { 53902, 10, -4 }, { 53082, 10, -4 }, { 48397, 10, -4 }, { 41229, 10, -4 }, { 33302, 10, -4 }, { 19909, 10, -4 }, { 16667, 10, -4 }, { 37823, 10, -4 }, { 9918, 10, -4 }, { 1019, 10, -4 }, { 39517, 10, -4 }, { 11611, 10, -4 }, { 26411, 10, -4 }, { -14842, 10, -4 }, { -14842, 10, -4 }, { -31042, 10, -4 }, { -39142, 10, -4 }, { -21742, 10, -4 }, { -46043, 10, -4 }, { -29842, 10, -4 }, { -54142, 10, -4 }, { -46043, 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, aromatic }, aid1 { 3, 3, 4, 5, 6, 13, 13, 14, 15, 16, 17, 18, 21, 21, 22, 23, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 4, 16, 5, 19, 11, 14, 15, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 601, 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 3 }, { 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 0 }, { 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 4 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C60 C100000000000001D400001E00080000000C28C11E043D8093080000AA03346754008204043192 001E98203874988860A2C09111942000688602C8C8271080C00E80000200000000000000040000 000000000000000000'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-benzyl-1-piperidyl)-[4-(3-phenylphenyl)triazol-1-yl]met hanone" }, { 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-(phenylmethyl)-1-piperidinyl]-[4-(3-phenylphenyl)-1-tri azolyl]methanone" }, { 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-benzylpiperidin-1-yl)-[4-(3-phenylphenyl)triazol-1-yl]m ethanone" }, { 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-benzylpiperidin-1-yl)-[4-(3-phenylphenyl)triazol-1-yl]m ethanone" }, { 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-(phenylmethyl)piperidin-1-yl]-[4-(3-phenylphenyl)-1,2,3 -triazol-1-yl]methanone" }, { 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-benzylpiperidino)-[4-(3-phenylphenyl)triazol-1-yl]metha none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H26N4O/c32-27(30-17-8-7-16-25(30)18-21-10-3-1- 4-11-21)31-20-26(28-29-31)24-15-9-14-23(19-24)22-12-5-2-6-13-22/h1-6,9-15,19-2 0,25H,7-8,16-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YCVPWHYKPIZKIX-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 { 57, 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 "422.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC(=C4)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC(=C4)C5=CC =CC=C5" }, { 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 { 51, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.21066147" } }, count { heavy-atom 32, 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 } } }