PC-Compounds ::= { { id { id cid 16192040 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 20, 58, 6, 7, 8, 9, 12, 14, 15, 18, 13, 16, 19, 24, 26, 10, 11, 29, 13, 17, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 46, 21, 22, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 24, 25, 26, 27, 59, 28, 28, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 13, bottom 17, below 30, 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 }, conformers { { x { { 80622, 10, -4 }, { 113241, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 2866, 10, -3 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 85991, 10, -4 }, { 75252, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 } }, y { { 3595, 10, -3 }, { -2905, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -405, 10, -3 }, { -21003, 10, -4 }, { -37097, 10, -4 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 2595, 10, -3 }, { -905, 10, -3 }, { 2595, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { 475, 10, -3 }, { 1405, 10, -3 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 19873, 10, -4 }, { 26776, 10, -4 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { 4873, 10, -4 }, { 11776, 10, -4 }, { 12027, 10, -4 }, { 5124, 10, -4 }, { 307, 10, -2 }, { 307, 10, -2 }, { -138, 10, -2 }, { -138, 10, -2 }, { 26776, 10, -4 }, { 19873, 10, -4 }, { 1975, 10, -3 }, { -10127, 10, -4 }, { -3224, 10, -4 }, { 20124, 10, -4 }, { 27027, 10, -4 }, { 26319, 10, -4 }, { 1785, 10, -3 }, { 15581, 10, -4 }, { 3595, 10, -3 }, { 4215, 10, -3 }, { 3595, 10, -3 }, { 3905, 10, -3 }, { -2095, 10, -3 }, { -3715, 10, -3 }, { -4525, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 7, 9, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 7, 24, 26, 17, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 485, 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 7 }, { 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 6 }, { 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 '00000371F07BB0000000000000000000000000000001600000003C58 8000000000005801F000001E00040800000C28E19E0632C0B3100200A103246242008200042012 0028982038749A0870A280D19194600866808088C8073080000E00000040000200200000008000 040040000000000000'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-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-isopropyl-4-pip eridyl)piperazin-2-yl]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-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-propan-2-yl-4-p iperidinyl)-2-piperazinyl]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-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-propan-2-ylpipe ridin-4-yl)piperazin-2-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-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-propan-2-ylpipe ridin-4-yl)piperazin-2-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-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-propan-2-ylpipe ridin-4-yl)piperazin-2-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-[4-(benzofurazan-4-ylmethyl)-1-(1-isopropyl-4-piperidyl) piperazin-2-yl]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/C21H33N5O2/c1-16(2)25-9-6-18(7-10-25)26-12-11-24( 15-19(26)8-13-27)14-17-4-3-5-20-21(17)23-28-22-20/h3-5,16,18-19,27H,6-15H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KPSAPMDGPHMJAV-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 { 2, 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 "387.26342531" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H33N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { 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)N1CCC(CC1)N2CCN(CC2CCO)CC3=CC=CC4=NON=C43" }, { 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)N1CCC(CC1)N2CCN(CC2CCO)CC3=CC=CC4=NON=C43" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 689, 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 "387.26342531" } }, count { heavy-atom 28, 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 } } }