PC-Compounds ::= { { id { id cid 53465557 }, 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 { s, 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, 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, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 11, 7, 8, 18, 21, 45, 22, 23, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 14, 15, 17, 35, 20, 23, 19, 36, 18, 25, 26, 37, 19, 40, 38, 39, 41, 24, 44, 22, 42, 43, 24, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 97942, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 106032, 10, -4 }, { 89852, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 109132, 10, -4 }, { 111696, 10, -4 }, { 84188, 10, -4 }, { 86752, 10, -4 }, { 109007, 10, -4 }, { 102294, 10, -4 }, { 9359, 10, -3 }, { 86878, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 2306, 10, -4 }, { 2306, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 7306, 10, -4 }, { 18184, 10, -4 }, { 18184, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { -7694, 10, -4 }, { -12694, 10, -4 }, { -12694, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { 2306, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { -27694, 10, -4 }, { -12694, 10, -4 }, { 7306, 10, -4 }, { 2306, 10, -4 }, { 2306, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { 12814, 10, -4 }, { 20705, 10, -4 }, { 20705, 10, -4 }, { 12814, 10, -4 }, { 28983, 10, -4 }, { 3386, 10, -3 }, { 3386, 10, -3 }, { 28983, 10, -4 }, { -9594, 10, -4 }, { -25794, 10, -4 }, { 8506, 10, -4 }, { 12055, 10, -4 }, { 12055, 10, -4 }, { -25794, 10, -4 }, { -33894, 10, -4 }, { 12055, 10, -4 }, { 12055, 10, -4 }, { -18894, 10, -4 }, { -3894, 10, -4 }, { 5406, 10, -4 }, { -10794, 10, -4 }, { 12675, 10, -4 }, { 10406, 10, -4 }, { 1936, 10, -4 }, { -7694, 10, -4 }, { -13894, 10, -4 }, { -7694, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 12, 13, 14, 14, 15, 17, 20, 22 }, aid2 { 22, 23, 12, 13, 15, 17, 20, 23, 19, 19, 24, 24 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 526, 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 5 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001C04104000000D08C15E043E8192C81002A00334674470C280303102 2008D8B83864980860E2C09191942008609000C8C8071080C00E80000000000400000000000000 080000000000000000'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 "2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)-2-pyridyl ]methyl]propan-1-amine" }, { 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 "2-methyl-N-[[5-[2-(1-pyrrolidinylsulfonyl)phenyl]-2-pyridi nyl]methyl]-1-propanamine" }, { 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 "2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyr idin-2-yl]methyl]propan-1-amine" }, { 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 "2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyridin-2- yl]methyl]propan-1-amine" }, { 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 "2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyridin-2- yl]methyl]propan-1-amine" }, { 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 "isobutyl-[[5-(2-pyrrolidinosulfonylphenyl)-2-pyridyl]methy l]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27N3O2S/c1-16(2)13-21-15-18-10-9-17(14-22-18) 19-7-3-4-8-20(19)26(24,25)23-11-5-6-12-23/h3-4,7-10,14,16,21H,5-6,11-13,15H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XCLGGIPXUHQVFQ-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 { 28, 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 "373.18239829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNCC1=NC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNCC1=NC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3" }, { 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 { 707, 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 "373.18239829" } }, count { heavy-atom 26, 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 } } }