PC-Compounds ::= { { id { id cid 16682613 }, 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 { n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 13, 14, 16, 15, 16, 16, 47, 48, 5, 6, 7, 23, 8, 24, 25, 9, 26, 27, 11, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 15, 17, 42, 43, 44, 18, 19, 20, 45, 21, 46, 22, 49, 22, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 17, bottom 15, below 42, parity counterclockwise, 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 }, conformers { { x { { 82416, 10, -4 }, { 95506, 10, -4 }, { 79628, 10, -4 }, { 39021, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 48532, 10, -4 }, { 22079, 10, -4 }, { 27431, 10, -4 }, { 2, 10, 0 }, { 55963, 10, -4 }, { 65474, 10, -4 }, { 72905, 10, -4 }, { 90506, 10, -4 }, { 98596, 10, -4 }, { 85506, 10, -4 }, { 90506, 10, -4 }, { 81846, 10, -4 }, { 99166, 10, -4 }, { 81846, 10, -4 }, { 99166, 10, -4 }, { 90506, 10, -4 }, { 4031, 10, -3 }, { 36475, 10, -4 }, { 28679, 10, -4 }, { 37805, 10, -4 }, { 43138, 10, -4 }, { 53417, 10, -4 }, { 45621, 10, -4 }, { 21216, 10, -4 }, { 15883, 10, -4 }, { 22546, 10, -4 }, { 30342, 10, -4 }, { 14252, 10, -4 }, { 16714, 10, -4 }, { 51078, 10, -4 }, { 58874, 10, -4 }, { 70359, 10, -4 }, { 62563, 10, -4 }, { 6802, 10, -3 }, { 75816, 10, -4 }, { 9603, 10, -3 }, { 101696, 10, -4 }, { 10426, 10, -3 }, { 76476, 10, -4 }, { 104536, 10, -4 }, { 8215, 10, -3 }, { 73462, 10, -4 }, { 76476, 10, -4 }, { 104536, 10, -4 }, { 90506, 10, -4 } }, y { { 6307, 10, -4 }, { 15817, 10, -4 }, { 23907, 10, -4 }, { 10419, 10, -4 }, { 1711, 10, -3 }, { 637, 10, -4 }, { 13509, 10, -4 }, { 1402, 10, -3 }, { -2453, 10, -4 }, { 4238, 10, -4 }, { 6818, 10, -4 }, { 9908, 10, -4 }, { 3216, 10, -4 }, { 429, 10, -4 }, { 6307, 10, -4 }, { 15817, 10, -4 }, { -9571, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { -24571, 10, -4 }, { -24571, 10, -4 }, { -29571, 10, -4 }, { 16483, 10, -4 }, { 20927, 10, -4 }, { 22584, 10, -4 }, { -5502, 10, -4 }, { 421, 10, -4 }, { 17326, 10, -4 }, { 18983, 10, -4 }, { 2016, 10, -3 }, { 14236, 10, -4 }, { -627, 10, -3 }, { -7927, 10, -4 }, { 6561, 10, -4 }, { -102, 10, -3 }, { 3, 10, -1 }, { 1343, 10, -4 }, { 13725, 10, -4 }, { 15382, 10, -4 }, { -601, 10, -4 }, { -2258, 10, -4 }, { -2386, 10, -4 }, { 937, 10, -4 }, { 8828, 10, -4 }, { -11471, 10, -4 }, { -11471, 10, -4 }, { 29571, 10, -4 }, { 23259, 10, -4 }, { -27671, 10, -4 }, { -27671, 10, -4 }, { -35771, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 17, 17, 18, 19, 20, 21 }, aid2 { 17, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 354, 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 1 }, { 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 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 '00000371E07B00000000000000000000000000000001000000003060 00000000000000010000001C00100000000D28C11804310083400000A002204224008200012000 000988000804888860228099119420086080028888071080800E00000000000000000000000000 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 "(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2- amine" }, { 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 "(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2- amine" }, { 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 "(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimid azol-2-amine" }, { 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 "(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2- amine" }, { 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 "(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2- amine" }, { 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 "[(5S)-1-(4-cyclohexylbutyl)-5-phenyl-2-imidazolin-2-yl]ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H29N3/c20-19-21-15-18(17-12-5-2-6-13-17)22(19) 14-8-7-11-16-9-3-1-4-10-16/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H2,20,21)/t 18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OWCJTQHZMVKDLV-GOSISDBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 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 "299.236147938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H29N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "299.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)CCCCN2C(CN=C2N)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)CCCCN2[C@H](CN=C2N)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 "2021.10.14" }, value fval { 416, 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 "299.236147938" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }