PC-Compounds ::= { { id { id cid 51594996 }, 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, 59, 60 }, element { o, n, 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, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 16, 49, 7, 8, 11, 31, 9, 10, 12, 17, 23, 18, 23, 22, 28, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 15, 17, 18, 16, 19, 20, 42, 22, 43, 44, 45, 21, 46, 21, 47, 48, 25, 24, 26, 50, 51, 27, 52, 29, 53, 54, 30, 55, 30, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 1, top 22, bottom 14, below 43, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 48301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 53301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 53301, 10, -4 }, { 48301, 10, -4 }, { 3732, 10, -3 }, { 53301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48301, 10, -4 }, { 2, 10, 0 }, { 60201, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 73051, 10, -4 }, { 73051, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 50201, 10, -4 }, { 74501, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 43552, 10, -4 }, { 43552, 10, -4 }, { 4269, 10, -3 }, { 58051, 10, -4 }, { 58051, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 42932, 10, -4 }, { 45201, 10, -4 }, { 53671, 10, -4 }, { 14631, 10, -4 } }, y { { 25311, 10, -4 }, { 5311, 10, -4 }, { 25311, 10, -4 }, { -2067, 10, -3 }, { -2933, 10, -3 }, { 35311, 10, -4 }, { 10311, 10, -4 }, { 10311, 10, -4 }, { 20311, 10, -4 }, { 20311, 10, -4 }, { -3349, 10, -4 }, { 35311, 10, -4 }, { -1201, 10, -3 }, { 40311, 10, -4 }, { 40311, 10, -4 }, { 35311, 10, -4 }, { -1201, 10, -3 }, { -2067, 10, -3 }, { 50311, 10, -4 }, { 50311, 10, -4 }, { 55311, 10, -4 }, { 40311, 10, -4 }, { -2933, 10, -3 }, { -3799, 10, -3 }, { 50311, 10, -4 }, { -46651, 10, -4 }, { 55311, 10, -4 }, { 40311, 10, -4 }, { -55311, 10, -4 }, { 50311, 10, -4 }, { -58, 10, -4 }, { 4485, 10, -4 }, { 11388, 10, -4 }, { 11388, 10, -4 }, { 4485, 10, -4 }, { 19234, 10, -4 }, { 26137, 10, -4 }, { 26137, 10, -4 }, { 19234, 10, -4 }, { -7335, 10, -4 }, { 636, 10, -4 }, { 37211, 10, -4 }, { 32211, 10, -4 }, { -664, 10, -3 }, { -2067, 10, -3 }, { 53411, 10, -4 }, { 53411, 10, -4 }, { 61511, 10, -4 }, { 22211, 10, -4 }, { -34005, 10, -4 }, { -41976, 10, -4 }, { 53411, 10, -4 }, { -50636, 10, -4 }, { -42665, 10, -4 }, { 61511, 10, -4 }, { 37211, 10, -4 }, { -52211, 10, -4 }, { -6068, 10, -3 }, { -58411, 10, -4 }, { 53411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 12, 12, 13, 13, 14, 15, 16, 19, 20, 22, 25, 27, 28 }, aid2 { 17, 23, 18, 23, 22, 28, 14, 15, 17, 18, 19, 20, 1, 21, 21, 25, 27, 30, 30 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 49, 10, 1 } }, { 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 5 }, { 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 7 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C58 B100000000000001F000001E00100800000C1CE19F063FD097C81200A003366764048280293102 A009D8A0386C988A7EE2C0D9D19474086ED003D8D82790C0E00E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(R)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium- 1-yl]phenyl]-(2-pyridyl)methanol" }, { 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 "(R)-[2-[4-[(2-propyl-5-pyrimidinyl)methyl]-1-piperazin-4-i umyl]phenyl]-(2-pyridinyl)methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(R)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin -4-ium-1-yl]phenyl]-pyridin-2-ylmethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(R)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium- 1-yl]phenyl]-pyridin-2-ylmethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(R)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium- 1-yl]phenyl]-pyridin-2-yl-methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(R)-[2-[4-[(2-propylpyrimidin-5-yl)methyl]piperazin-4-ium- 1-yl]phenyl]-(2-pyridyl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H29N5O/c1-2-7-23-26-16-19(17-27-23)18-28-12-14 -29(15-13-28)22-10-4-3-8-20(22)24(30)21-9-5-6-11-25-21/h3-6,8-11,16-17,24,30H, 2,7,12-15,18H2,1H3/p+1/t24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BUCXYWTXJGGYNU-XMMPIXPASA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "404.24503560" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H30N5O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=NC=C(C=N1)C[NH+]2CCN(CC2)C3=CC=CC=C3C(C4=CC=CC=N4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=NC=C(C=N1)C[NH+]2CCN(CC2)C3=CC=CC=C3[C@H](C4=CC=CC=N 4)O" }, { 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 { 666, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.24503560" } }, count { heavy-atom 30, 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 } } }