PC-Compounds ::= { { id { id cid 16261700 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 33, 33, 33 }, aid2 { 20, 30, 17, 55, 24, 30, 32, 33, 32, 8, 9, 10, 11, 12, 15, 13, 14, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 16, 17, 18, 19, 21, 22, 20, 43, 23, 25, 44, 26, 45, 24, 28, 46, 29, 47, 24, 48, 27, 49, 27, 50, 32, 31, 51, 31, 52, 53, 54, 56, 57, 58, 59 }, order { single, 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, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 13, bottom 14, below 34, 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, 59 }, conformers { { x { { 107404, 10, -4 }, { 71962, 10, -4 }, { 107404, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 113241, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 66592, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -16953, 10, -4 }, { -35, 10, -1 }, { -33047, 10, -4 }, { -3, 10, 0 }, { -45, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { 45, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -119, 10, -2 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -88, 10, -2 }, { -88, 10, -2 }, { -331, 10, -2 }, { 269, 10, -2 }, { 269, 10, -2 }, { -412, 10, -2 }, { -169, 10, -2 }, { -412, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { -29147, 10, -4 }, { -20853, 10, -4 }, { -412, 10, -2 }, { 512, 10, -2 }, { -29631, 10, -4 }, { -381, 10, -2 }, { -40369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 14, 16, 17, 18, 19, 21, 22, 20, 23, 25, 26, 24, 28, 29, 24, 27, 27, 31, 31 } } } } } }, 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 { 641, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001200000003C60 C1000000000048015000001E00000800000C2CC1980732CE83000600880224D248008208002522 000888010EECC81D6732C6B59BB4712A67C015CEF987F8F8FF8E6100010800084000C200021000 108000000000000000'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 "methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate" }, { 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 "4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenyl-1-piperaziny l)methyl]benzoic acid methyl ester" }, { 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 "methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate" }, { 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 "methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate" }, { 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 "methyl 4-[(6-oxidanyl-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate" }, { 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 "4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazino)me thyl]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N2O5/c1-31-26(30)19-9-7-18(8-10-19)25(21-15 -23-24(16-22(21)29)33-17-32-23)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h2-10,15-1 6,25,29H,11-14,17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SFBPFLBMORZMIT-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 { 44, 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 "446.18417193" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CC=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)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 "COC(=O)C1=CC=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)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 { 715, 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 "446.18417193" } }, count { heavy-atom 33, 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 } } }