PC-Compounds ::= { { id { id cid 24819944 }, 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, 60, 61, 62 }, element { s, 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, 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, 2, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 8, 21, 14, 20, 27, 20, 14, 16, 17, 12, 13, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 20, 42, 43, 44, 19, 45, 46, 19, 47, 48, 49, 50, 22, 23, 24, 51, 25, 52, 26, 28, 26, 53, 29, 30, 54, 55, 31, 56, 32, 57, 58, 59, 60, 32, 61, 62 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 16, top 18, bottom 20, below 42, 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, 60, 61, 62 }, conformers { { x { { 115263, 10, -4 }, { 80622, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 2866, 10, -3 }, { 150183, 10, -4 }, { 150183, 10, -4 }, { 2, 10, 0 }, { 159244, 10, -4 }, { 159244, 10, -4 }, { 89282, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 54641, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 150111, 10, -4 }, { 150111, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 164601, 10, -4 }, { 164601, 10, -4 } }, y { { 4827, 10, -4 }, { -25173, 10, -4 }, { 13487, 10, -4 }, { -3834, 10, -4 }, { -10173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { -173, 10, -4 }, { -10173, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { 4827, 10, -4 }, { -10173, 10, -4 }, { -15173, 10, -4 }, { -10173, 10, -4 }, { -15173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { 4827, 10, -4 }, { -15173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 19827, 10, -4 }, { -15173, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { -10173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { -16373, 10, -4 }, { 5653, 10, -4 }, { -125, 10, -3 }, { -19923, 10, -4 }, { -19923, 10, -4 }, { 9576, 10, -4 }, { 9576, 10, -4 }, { -15999, 10, -4 }, { -9097, 10, -4 }, { -16373, 10, -4 }, { -19923, 10, -4 }, { -19923, 10, -4 }, { -125, 10, -3 }, { 5653, 10, -4 }, { 5653, 10, -4 }, { -125, 10, -3 }, { 9576, 10, -4 }, { 9576, 10, -4 }, { -1373, 10, -4 }, { 22927, 10, -4 }, { 31027, 10, -4 }, { -19923, 10, -4 }, { -19923, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { -4804, 10, -4 }, { -7073, 10, -4 }, { -15543, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 21, 21, 22, 23, 24, 24, 25, 26, 28, 29, 31 }, aid2 { 20, 22, 23, 24, 25, 26, 28, 26, 29, 31, 32, 32 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 772, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000000000000003C78 81000000000000C15000001E04004000000D00E1D8063209C3000402880221D218704200102000 0008881908008808203A8091108620002686008888079C91820E90000080001000002000010000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-[1-(2-naphthylsulfonyl)piperidine-4-carbonyl]piperidine-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[1-(2-naphthalenylsulfonyl)-4-piperidinyl]-oxomethyl]-3 -piperidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-(1-naphthalen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-(1-naphthalen-2-ylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)carbonylpiperidine-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(2-naphthylsulfonyl)isonipecotoyl]nipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H30N2O5S/c1-2-31-24(28)21-8-5-13-25(17-21)23(2 7)19-11-14-26(15-12-19)32(29,30)22-10-9-18-6-3-4-7-20(18)16-22/h3-4,6-7,9-10,1 6,19,21H,2,5,8,11-15,17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UTROIRZHOWFCMZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.18754324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H30N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C =C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C =C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 924, 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 "458.18754324" } }, count { heavy-atom 32, 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 } } }