PC-Compounds ::= { { id { id cid 53465556 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { s, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 3, 4, 7, 22, 20, 63, 21, 67, 12, 13, 19, 11, 15, 9, 10, 18, 34, 12, 35, 36, 13, 37, 38, 14, 20, 39, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 21, 52, 53, 23, 54, 55, 56, 57, 58, 59, 24, 28, 26, 27, 25, 31, 29, 30, 29, 60, 30, 61, 32, 62, 64, 65, 33, 66, 33, 68, 69 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 14, bottom 20, below 39, parity clockwise, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 120632, 10, -4 }, { 146613, 10, -4 }, { 130632, 10, -4 }, { 110632, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 137953, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 129292, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 135398, 10, -4 }, { 131413, 10, -4 }, { 105866, 10, -4 }, { 109851, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 134662, 10, -4 }, { 151982, 10, -4 }, { 108681, 10, -4 }, { 94651, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 134662, 10, -4 }, { 120632, 10, -4 } }, y { { 0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -162, 10, -2 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { 88, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { 112, 10, -2 }, { -131, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { -281, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 31, 32 }, aid2 { 20, 24, 28, 26, 27, 31, 29, 30, 29, 30, 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 { 681, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371F07B38004000000000000000000000000000000000003C78 81000000000000014000001E04004800000D28E1D806300183000202800220420070C200102000 000888180804880A302280911184600864800098880790D0C20EC0000000000400008000000000 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-[1-[[4-[2-[[(2S)-2-(hydroxymethyl)-1-piperidyl]sulfonyl] phenyl]phenyl]methyl]-4-piperidyl]ethanol" }, { 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-[1-[[4-[2-[[(2S)-2-(hydroxymethyl)-1-piperidinyl]sulfony l]phenyl]phenyl]methyl]-4-piperidinyl]ethanol" }, { 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-[1-[[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]s ulfonylphenyl]phenyl]methyl]piperidin-4-yl]ethanol" }, { 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-[1-[[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]sulfonyl phenyl]phenyl]methyl]piperidin-4-yl]ethanol" }, { 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-[1-[[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]sulfonyl phenyl]phenyl]methyl]piperidin-4-yl]ethanol" }, { 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 "2-[1-[4-[2-[(2S)-2-methylolpiperidino]sulfonylphenyl]benzy l]-4-piperidyl]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H36N2O4S/c29-18-14-21-12-16-27(17-13-21)19-22- 8-10-23(11-9-22)25-6-1-2-7-26(25)33(31,32)28-15-4-3-5-24(28)20-30/h1-2,6-11,21 ,24,29-30H,3-5,12-20H2/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PXMRCXLAHHSQJX-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "472.23957881" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H36N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CO)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4CCC(CC4) CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN([C@@H](C1)CO)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN4CCC (CC4)CCO" }, { 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 { 895, 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 "472.23957881" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }