PC-Compounds ::= { { id { id cid 46903638 }, 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, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 21, 26, 27, 26, 9, 10, 42, 11, 20, 21, 21, 25, 25, 26, 52, 9, 11, 34, 35, 36, 37, 12, 38, 39, 40, 41, 13, 15, 14, 16, 17, 19, 18, 43, 22, 44, 18, 45, 46, 23, 47, 24, 48, 23, 49, 50, 25, 51, 28, 53, 54, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 59 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 124202, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 124202, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 92573, 10, -4 }, { 92573, 10, -4 }, { 124131, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 124131, 10, -4 }, { 71962, 10, -4 }, { 13862, 10, -3 }, { 13862, 10, -3 }, { 57932, 10, -4 }, { 49272, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -17673, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { 27327, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { 2327, 10, -4 }, { 42327, 10, -4 }, { 47327, 10, -4 }, { 57327, 10, -4 }, { 47327, 10, -4 }, { 4198, 10, -3 }, { 62327, 10, -4 }, { 57327, 10, -4 }, { 62673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 47118, 10, -4 }, { 57535, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -42673, 10, -4 }, { -47673, 10, -4 }, { -42673, 10, -4 }, { -57673, 10, -4 }, { -47673, 10, -4 }, { -62673, 10, -4 }, { -57673, 10, -4 }, { 18153, 10, -4 }, { 1125, 10, -3 }, { 11501, 10, -4 }, { 18403, 10, -4 }, { 26501, 10, -4 }, { 33403, 10, -4 }, { -3499, 10, -4 }, { 3403, 10, -4 }, { 30427, 10, -4 }, { 44227, 10, -4 }, { 3578, 10, -3 }, { 68527, 10, -4 }, { 60427, 10, -4 }, { 68873, 10, -4 }, { 8527, 10, -4 }, { 43998, 10, -4 }, { 60656, 10, -4 }, { 427, 10, -4 }, { -14573, 10, -4 }, { -48499, 10, -4 }, { -41597, 10, -4 }, { -36473, 10, -4 }, { -60773, 10, -4 }, { -44573, 10, -4 }, { -68873, 10, -4 }, { -60773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 22, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 20, 21, 21, 25, 13, 15, 14, 16, 17, 19, 18, 22, 18, 23, 24, 23, 25, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 716, 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 4 }, { 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 2 }, { 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 10 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000C15400001E00100000000C00E198063108C3C00400A80222667C008200012002 00098880180C9988262280F1198C300864D60388A80790C0E00E80000200001000000000040000 200000000000000000'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 "benzyl N-[1-[3-(1-naphthylmethylamino)propyl]-2-oxo-pyrimidin-4-yl]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-[1-[3-(1-naphthalenylmethylamino)propyl]-2-oxo-4-pyrimid inyl]carbamic acid (phenylmethyl) 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 "benzyl N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]carbam ate" }, { 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 "benzyl N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxopyrimidin-4-yl]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 "(phenylmethyl) N-[1-[3-(naphthalen-1-ylmethylamino)propyl]-2-oxidanylidene-pyrimidin-4-yl]ca rbamate" }, { 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-keto-1-[3-(1-naphthylmethylamino)propyl]pyrimidin-4-y l]carbamic acid benzyl 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/C26H26N4O3/c31-25-28-24(29-26(32)33-19-20-8-2-1-3 -9-20)14-17-30(25)16-7-15-27-18-22-12-6-11-21-10-4-5-13-23(21)22/h1-6,8-14,17, 27H,7,15-16,18-19H2,(H,28,29,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VLQXMDXJYOSLIH-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 { 36, 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 "442.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC= C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)COC(=O)NC2=NC(=O)N(C=C2)CCCNCC3=CC=CC4=CC=CC= C43" }, { 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 { 83, 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 "442.20049070" } }, count { heavy-atom 33, 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 } } }