PC-Compounds ::= { { id { id cid 53465710 }, 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 { 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, 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, 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, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 2, 3, 4, 13, 7, 8, 14, 19, 50, 13, 27, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 12, 15, 16, 17, 14, 37, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 22, 21, 51, 52, 23, 24, 25, 26, 28, 53, 25, 54, 26, 55, 56, 57, 28, 58, 59 }, order { double, double, 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, double, 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, 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 { { 106603, 10, -4 }, { 116603, 10, -4 }, { 96602, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 98512, 10, -4 }, { 114693, 10, -4 }, { 101603, 10, -4 }, { 111603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 95412, 10, -4 }, { 92848, 10, -4 }, { 120357, 10, -4 }, { 117793, 10, -4 }, { 95538, 10, -4 }, { 102251, 10, -4 }, { 110954, 10, -4 }, { 117667, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 54641, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 92573, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 } }, y { { -2306, 10, -4 }, { -2306, 10, -4 }, { -2306, 10, -4 }, { -12306, 10, -4 }, { -2306, 10, -4 }, { 12694, 10, -4 }, { -18184, 10, -4 }, { -18184, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { -7306, 10, -4 }, { -2306, 10, -4 }, { 7694, 10, -4 }, { -7306, 10, -4 }, { -12306, 10, -4 }, { 1354, 10, -4 }, { -15966, 10, -4 }, { 12694, 10, -4 }, { -7306, 10, -4 }, { 7694, 10, -4 }, { -2306, 10, -4 }, { 22694, 10, -4 }, { -2306, 10, -4 }, { 12694, 10, -4 }, { -7306, 10, -4 }, { 7694, 10, -4 }, { 22694, 10, -4 }, { 27694, 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 }, { 2444, 10, -4 }, { 2444, 10, -4 }, { -12055, 10, -4 }, { -12055, 10, -4 }, { -6936, 10, -4 }, { -15406, 10, -4 }, { -17675, 10, -4 }, { 4454, 10, -4 }, { 6724, 10, -4 }, { -1746, 10, -4 }, { -19066, 10, -4 }, { -21335, 10, -4 }, { -12866, 10, -4 }, { 3894, 10, -4 }, { -12055, 10, -4 }, { -12055, 10, -4 }, { 25794, 10, -4 }, { -5406, 10, -4 }, { 18894, 10, -4 }, { -13506, 10, -4 }, { 10794, 10, -4 }, { 25794, 10, -4 }, { 33894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 13, 18, 20, 20, 21, 21, 22, 23, 24, 27 }, aid2 { 13, 27, 18, 22, 23, 24, 25, 26, 28, 25, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 568, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003C40 0000000000000001C000001C04104000000E00C15A043E8192C81002A00230674470CAD0303102 2008D8B03864980820E2C09191842008609000C8C8071080C00FC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)ph enyl]methyl]butan-1-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-N-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl ]phenyl]methyl]-1-butanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridi n-3-yl)phenyl]methyl]butan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl) phenyl]methyl]butan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl) phenyl]methyl]butan-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-dimethylbutyl-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benz yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H31N3O2S/c1-22(2,3)12-14-23-17-18-8-10-19(11-9 -18)20-7-6-13-24-21(20)28(26,27)25-15-4-5-16-25/h6-11,13,23H,4-5,12,14-17H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OZDYNHVVZWVNHC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.21369841" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H31N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=O)(=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(N=CC=C2)S(=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 "2021.10.14" }, value fval { 707, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.21369841" } }, count { heavy-atom 28, 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 } } }