PC-Compounds ::= { { id { id cid 68464386 }, 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 }, element { o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 13, 17, 63, 10, 11, 13, 12, 14, 15, 22, 23, 24, 8, 9, 10, 31, 9, 32, 33, 34, 35, 36, 37, 12, 38, 39, 17, 40, 14, 21, 20, 25, 18, 19, 41, 42, 43, 22, 44, 45, 23, 46, 47, 21, 26, 52, 48, 49, 50, 51, 29, 30, 53, 28, 54, 27, 55, 28, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 11, bottom 17, below 40, 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, 63 }, conformers { { x { { 56653, 10, -4 }, { 112924, 10, -4 }, { 106955, 10, -4 }, { 116974, 10, -4 }, { 967, 10, -2 }, { 36493, 10, -4 }, { 133467, 10, -4 }, { 135584, 10, -4 }, { 142989, 10, -4 }, { 126747, 10, -4 }, { 113755, 10, -4 }, { 10355, 10, -3 }, { 109944, 10, -4 }, { 9979, 10, -3 }, { 867, 10, -2 }, { 49933, 10, -4 }, { 10035, 10, -3 }, { 4016, 10, -3 }, { 52987, 10, -4 }, { 8361, 10, -3 }, { 917, 10, -2 }, { 3344, 10, -3 }, { 46267, 10, -4 }, { 29773, 10, -4 }, { 7985, 10, -3 }, { 73456, 10, -4 }, { 66426, 10, -4 }, { 69645, 10, -4 }, { 2, 10, 0 }, { 32827, 10, -4 }, { 136824, 10, -4 }, { 129844, 10, -4 }, { 138889, 10, -4 }, { 14789, 10, -3 }, { 145879, 10, -4 }, { 131992, 10, -4 }, { 124402, 10, -4 }, { 113939, 10, -4 }, { 119892, 10, -4 }, { 97468, 10, -4 }, { 4804, 10, -3 }, { 9491, 10, -3 }, { 96476, 10, -4 }, { 42504, 10, -4 }, { 34914, 10, -4 }, { 56785, 10, -4 }, { 58472, 10, -4 }, { 29642, 10, -4 }, { 27954, 10, -4 }, { 43922, 10, -4 }, { 51512, 10, -4 }, { 917, 10, -2 }, { 35833, 10, -4 }, { 81834, 10, -4 }, { 71608, 10, -4 }, { 65514, 10, -4 }, { 21312, 10, -4 }, { 1394, 10, -3 }, { 18688, 10, -4 }, { 26923, 10, -4 }, { 3472, 10, -3 }, { 38731, 10, -4 }, { 104971, 10, -4 } }, y { { 12014, 10, -4 }, { 2713, 10, -3 }, { -19078, 10, -4 }, { 9898, 10, -4 }, { 5752, 10, -4 }, { -10202, 10, -4 }, { 4609, 10, -4 }, { -5164, 10, -4 }, { 1555, 10, -4 }, { 12014, 10, -4 }, { -9, 10, -4 }, { -2096, 10, -4 }, { 17585, 10, -4 }, { 15262, 10, -4 }, { 5752, 10, -4 }, { 4609, 10, -4 }, { -1157, 10, -3 }, { 6726, 10, -4 }, { -4913, 10, -4 }, { 15262, 10, -4 }, { 2114, 10, -3 }, { -68, 10, -3 }, { -12319, 10, -4 }, { -17608, 10, -4 }, { -2096, 10, -4 }, { 17585, 10, -4 }, { 9898, 10, -4 }, { -9, 10, -4 }, { -15491, 10, -4 }, { -2713, 10, -3 }, { 9822, 10, -4 }, { -7509, 10, -4 }, { -1041, 10, -3 }, { -2243, 10, -4 }, { 7041, 10, -4 }, { 1532, 10, -3 }, { 17754, 10, -4 }, { -6206, 10, -4 }, { -887, 10, -4 }, { -3303, 10, -4 }, { 10513, 10, -4 }, { -8596, 10, -4 }, { -16411, 10, -4 }, { 12465, 10, -4 }, { 10032, 10, -4 }, { -9814, 10, -4 }, { -2024, 10, -4 }, { 422, 10, -3 }, { -3569, 10, -4 }, { -18059, 10, -4 }, { -15625, 10, -4 }, { 2734, 10, -3 }, { -1892, 10, -3 }, { -797, 10, -3 }, { 23503, 10, -4 }, { -4632, 10, -4 }, { -9432, 10, -4 }, { -14179, 10, -4 }, { -21551, 10, -4 }, { -29023, 10, -4 }, { -33034, 10, -4 }, { -25237, 10, -4 }, { -24952, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 14, 15, 15, 20, 20, 25, 26, 27 }, aid2 { 14, 15, 17, 21, 20, 25, 21, 26, 28, 27, 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 { 617, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371F07B30000000000000000000000018000001600000003C58 8000000000005801F000001E00000800000D3CE19E0632C6F30C1600A803257254008288202722 2008D821BE6CD80E76F2C4B5BB967928E6C611D8E987B8D9B39E00400100000200000080020000 040000000000000000'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-(cyclopropylmethyl)-4-(hydroxymethyl)-8-[(1-isopropyl-4- piperidyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one" }, { 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-(cyclopropylmethyl)-4-(hydroxymethyl)-8-[(1-propan-2-yl- 4-piperidinyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one" }, { 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-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpi peridin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one" }, { 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-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpi peridin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one" }, { 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-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpi peridin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one" }, { 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-(cyclopropylmethyl)-8-[(1-isopropyl-4-piperidyl)oxy]-4-m ethylol-3,4-dihydropyrazin[1,2-a]indol-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H33N3O3/c1-16(2)25-9-7-20(8-10-25)30-21-5-6-22 -18(11-21)12-23-24(29)26(13-17-3-4-17)14-19(15-28)27(22)23/h5-6,11-12,16-17,19 -20,28H,3-4,7-10,13-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YZPFRHWGGIOVRN-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 { 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 "411.25219192" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H33N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { 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)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)CC5CC5)CO" }, { 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)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)CC5CC5)CO" }, { 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 { 579, 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 "411.25219192" } }, count { heavy-atom 30, 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 } } }