PC-Compounds ::= { { id { id cid 65280121 }, 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 }, element { s, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 3, 11, 8, 11, 8, 9, 13, 29, 6, 7, 8, 21, 7, 22, 23, 24, 25, 10, 12, 26, 11, 27, 28, 15, 16, 14, 30, 31, 17, 32, 33, 18, 34, 19, 35, 36, 37, 38, 20, 39, 20, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 12, below 26, 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 }, conformers { { x { { 55211, 10, -4 }, { 71391, 10, -4 }, { 58301, 10, -4 }, { 45981, 10, -4 }, { 74179, 10, -4 }, { 83315, 10, -4 }, { 75224, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 68391, 10, -4 }, { 86782, 10, -4 }, { 87774, 10, -4 }, { 77942, 10, -4 }, { 69265, 10, -4 }, { 54641, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 } }, y { { 11666, 10, -4 }, { 11666, 10, -4 }, { 21176, 10, -4 }, { -4212, 10, -4 }, { 29267, 10, -4 }, { 33334, 10, -4 }, { 39212, 10, -4 }, { 21176, 10, -4 }, { -9212, 10, -4 }, { -4212, 10, -4 }, { 5788, 10, -4 }, { -19212, 10, -4 }, { -9212, 10, -4 }, { -4212, 10, -4 }, { -24212, 10, -4 }, { -24212, 10, -4 }, { -9212, 10, -4 }, { -34212, 10, -4 }, { -34212, 10, -4 }, { -39212, 10, -4 }, { 31489, 10, -4 }, { 28194, 10, -4 }, { 37641, 10, -4 }, { 44784, 10, -4 }, { 40921, 10, -4 }, { -3012, 10, -4 }, { -10038, 10, -4 }, { -3135, 10, -4 }, { 1988, 10, -4 }, { -13961, 10, -4 }, { -13961, 10, -4 }, { 538, 10, -4 }, { 538, 10, -4 }, { -21112, 10, -4 }, { -21112, 10, -4 }, { -3843, 10, -4 }, { -12312, 10, -4 }, { -14581, 10, -4 }, { -37312, 10, -4 }, { -37312, 10, -4 }, { -45412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 9, 12, 12, 15, 16, 18, 19 }, aid2 { 3, 11, 8, 11, 8, 10, 15, 16, 18, 19, 20, 20 } } } } } }, 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 { 289, 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07B00004000000000000000000018000001600000003000 0000000000000001C000001C04104000000D28C15B04331086C81000A4022262240082D0092000 A809888038048888282280D9118420086090028888071080800E00000000000000000000000000 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 "N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl] propan-1-amine" }, { 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 "N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]- 1-propanamine" }, { 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 "N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl ethyl]propan-1-amine" }, { 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 "N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]p ropan-1-amine" }, { 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 "N-[2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl] propan-1-amine" }, { 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-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]-p ropyl-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/C16H21N3S/c1-2-10-17-14(12-6-4-3-5-7-12)11-15-18- 16(19-20-15)13-8-9-13/h3-7,13-14,17H,2,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOCNREPLLFNKQB-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 { 36, 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 "287.14561886" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H21N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3" }, { 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 { 66, 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 "287.14561886" } }, count { heavy-atom 20, 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 } } }