PC-Compounds ::= { { id { id cid 70232653 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 8, 13, 42, 12, 14, 43, 23, 26, 6, 7, 11, 28, 9, 29, 30, 10, 31, 32, 9, 10, 33, 34, 35, 36, 37, 12, 38, 39, 40, 41, 15, 16, 44, 45, 17, 18, 19, 46, 47, 20, 48, 21, 49, 50, 51, 52, 22, 53, 22, 54, 23, 24, 25, 55, 27, 56, 27, 57, 58 }, order { double, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 40611, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, 0 }, { -55, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { 55, 10, -1 }, { -2, 10, 0 }, { 65, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 7, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { -7, 10, 0 }, { 281, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 19, 10, -2 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -81, 10, -2 }, { 531, 10, -2 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { 64631, 10, -4 }, { 731, 10, -2 }, { 75369, 10, -4 }, { -381, 10, -2 }, { -381, 10, -2 }, { -519, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { -762, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 15, 17, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 23, 26, 17, 18, 20, 21, 22, 22, 24, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 425, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 8000000000000001C000001E00100000000D28C19E043E8092C81000A803357754008280203502 2008D8A13864D80820F2C09591842108609600C8C9871888C08E40000000000000009000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridyl)benzam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridinyl)benz amide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2- ylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2-ylbenza mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-pyridin-2-yl-benz amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-[2-(propylamino)ethyl]cyclohexyl]-4-(2-pyridyl)benzam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H31N3O/c1-2-15-24-17-14-18-6-12-21(13-7-18)26- 23(27)20-10-8-19(9-11-20)22-5-3-4-16-25-22/h3-5,8-11,16,18,21,24H,2,6-7,12-15, 17H2,1H3,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MZXHJTJBBSQCJP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 41, 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 "365.246712621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H31N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNCCC1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNCCC1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 54, 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 "365.246712621" } }, count { heavy-atom 27, 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 } } }