PC-Compounds ::= { { id { id cid 18574678 }, 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 }, element { o, o, o, 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, 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, 5, 5, 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, 17, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 18, 26, 22, 26, 23, 28, 23, 8, 9, 10, 11, 12, 15, 13, 23, 42, 13, 14, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 19, 20, 18, 40, 21, 41, 22, 24, 43, 25, 44, 22, 45, 27, 46, 27, 47, 48, 49, 50, 51, 52, 53 }, order { 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, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 14, below 29, 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 }, conformers { { x { { 107404, 10, -4 }, { 107404, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 113241, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 14631, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 } }, y { { -4453, 10, -4 }, { -20547, 10, -4 }, { 275, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 375, 10, -2 }, { 6, 10, -2 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -2725, 10, -3 }, { -2725, 10, -3 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { 37, 10, -2 }, { -206, 10, -2 }, { 94, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 }, { -287, 10, -2 }, { -437, 10, -2 }, { -194, 10, -2 }, { -16647, 10, -4 }, { -8353, 10, -4 }, { -356, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 13, 16, 17, 19, 20, 18, 21, 22, 24, 25, 22, 27, 27 } } } } } }, 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 { 506, 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 6 }, { 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 80000000000048014000001E00100000000C2CC1980732CE83C004008802244258008208002122 000888800EEC891D6622C4B19BB4302A64D611CEE807B0D0B30E20000100000040004000020000 008000000000000000'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 N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate" }, { 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-(1,3-benzodioxol-5-yl)-2-(4-phenyl-1-piperazinyl)ethy l]carbamic 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 N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate" }, { 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 N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate" }, { 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 N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate" }, { 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 "N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazino)ethyl]ca rbamic 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/C21H25N3O4/c1-26-21(25)22-14-18(16-7-8-19-20(13-1 6)28-15-27-19)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3 ,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTVQIILSEFKREF-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 { 29, 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 "383.18450629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { 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)NCC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=CC=CC=C4" }, { 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)NCC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=CC=CC=C4" }, { 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 { 633, 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 "383.18450629" } }, count { heavy-atom 28, 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 } } }