PC-Compounds ::= { { id { id cid 57400245 }, 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, 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, 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, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 4, 5, 20, 15, 11, 12, 8, 15, 48, 9, 10, 15, 30, 13, 14, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 19, 49, 50, 51, 52, 21, 22, 23, 25, 24, 53, 26, 27, 26, 54, 28, 55, 56, 29, 57, 29, 58, 59 }, order { double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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 { { 39895, 10, -4 }, { 48555, 10, -4 }, { 29895, 10, -4 }, { 49895, 10, -4 }, { 39895, 10, -4 }, { 31235, 10, -4 }, { 39895, 10, -4 }, { 31235, 10, -4 }, { 31235, 10, -4 }, { 48555, 10, -4 }, { 31235, 10, -4 }, { 48555, 10, -4 }, { 22225, 10, -4 }, { 40245, 10, -4 }, { 39895, 10, -4 }, { 2, 10, 0 }, { 4247, 10, -3 }, { 26235, 10, -4 }, { 36235, 10, -4 }, { 39895, 10, -4 }, { 48555, 10, -4 }, { 31235, 10, -4 }, { 48555, 10, -4 }, { 31235, 10, -4 }, { 57495, 10, -4 }, { 39895, 10, -4 }, { 57495, 10, -4 }, { 66556, 10, -4 }, { 66556, 10, -4 }, { 45264, 10, -4 }, { 36485, 10, -4 }, { 25129, 10, -4 }, { 29114, 10, -4 }, { 50676, 10, -4 }, { 54661, 10, -4 }, { 29114, 10, -4 }, { 25129, 10, -4 }, { 54661, 10, -4 }, { 50676, 10, -4 }, { 20846, 10, -4 }, { 16025, 10, -4 }, { 46445, 10, -4 }, { 41624, 10, -4 }, { 14414, 10, -4 }, { 16134, 10, -4 }, { 46335, 10, -4 }, { 48056, 10, -4 }, { 25866, 10, -4 }, { 20649, 10, -4 }, { 27614, 10, -4 }, { 34855, 10, -4 }, { 41821, 10, -4 }, { 25866, 10, -4 }, { 25866, 10, -4 }, { 57423, 10, -4 }, { 39895, 10, -4 }, { 57423, 10, -4 }, { 71913, 10, -4 }, { 71913, 10, -4 } }, y { { 2328, 10, -3 }, { -2172, 10, -3 }, { 2328, 10, -3 }, { 2328, 10, -3 }, { 1328, 10, -3 }, { -2172, 10, -3 }, { -672, 10, -3 }, { -3172, 10, -3 }, { -172, 10, -3 }, { -172, 10, -3 }, { 828, 10, -3 }, { 828, 10, -3 }, { -36059, 10, -4 }, { -36059, 10, -4 }, { -1672, 10, -3 }, { -45808, 10, -4 }, { -45808, 10, -4 }, { -53626, 10, -4 }, { -53626, 10, -4 }, { 3328, 10, -3 }, { 3828, 10, -3 }, { 3828, 10, -3 }, { 4828, 10, -3 }, { 4828, 10, -3 }, { 32933, 10, -4 }, { 5328, 10, -3 }, { 53626, 10, -4 }, { 38072, 10, -4 }, { 48488, 10, -4 }, { -982, 10, -3 }, { -28422, 10, -4 }, { -643, 10, -4 }, { -7546, 10, -4 }, { -7546, 10, -4 }, { -643, 10, -4 }, { 14106, 10, -4 }, { 7203, 10, -4 }, { 7203, 10, -4 }, { 14106, 10, -4 }, { -30014, 10, -4 }, { -36059, 10, -4 }, { -36059, 10, -4 }, { -30014, 10, -4 }, { -43118, 10, -4 }, { -50656, 10, -4 }, { -50656, 10, -4 }, { -43118, 10, -4 }, { -1862, 10, -3 }, { -56317, 10, -4 }, { -59671, 10, -4 }, { -59671, 10, -4 }, { -56317, 10, -4 }, { 3518, 10, -3 }, { 5138, 10, -3 }, { 26734, 10, -4 }, { 5948, 10, -3 }, { 59826, 10, -4 }, { 34951, 10, -4 }, { 51609, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 22, 23, 23, 24, 25, 27, 28 }, aid2 { 21, 22, 23, 25, 24, 26, 27, 26, 28, 29, 29 } } } } } }, 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 { 644, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 4 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000600000000C15000001E04104000000D28C1D8043001C2C000028802215210704200102000 000888990800880820328091108420002096008888071480800E80000080001400000000010000 280000000000000000'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 "N-cycloheptyl-1-(1-naphthylsulfonyl)piperidine-4-carboxami de" }, { 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 "N-cycloheptyl-1-(1-naphthalenylsulfonyl)-4-piperidinecarbo xamide" }, { 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 "N-cycloheptyl-1-naphthalen-1-ylsulfonylpiperidine-4 -carboxamide" }, { 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 "N-cycloheptyl-1-naphthalen-1-ylsulfonylpiperidine-4-carbox amide" }, { 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 "N-cycloheptyl-1-naphthalen-1-ylsulfonyl-piperidine-4-carbo xamide" }, { 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 "N-cycloheptyl-1-(1-naphthylsulfonyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O3S/c26-23(24-20-10-3-1-2-4-11-20)19-14-1 6-25(17-15-19)29(27,28)22-13-7-9-18-8-5-6-12-21(18)22/h5-9,12-13,19-20H,1-4,10 -11,14-17H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FTSNUVFQWWHUBK-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 { 44, 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 "414.19771400" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=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 "2021.10.14" }, value fval { 749, 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 "414.19771400" } }, count { heavy-atom 29, 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 } } }