PC-Compounds ::= { { id { id cid 51685136 }, 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, 70, 71, 72 }, element { o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 34, 28, 35, 29, 36, 15, 17, 18, 7, 10, 16, 19, 20, 22, 9, 9, 16, 11, 12, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 21, 46, 19, 47, 48, 20, 49, 50, 51, 52, 53, 54, 23, 24, 25, 55, 56, 26, 57, 27, 58, 29, 30, 28, 28, 59, 31, 32, 60, 33, 61, 33, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 21, bottom 16, below 46, parity counterclockwise, 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, 70, 71, 72 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 98418, 10, -4 }, { 54641, 10, -4 }, { 105109, 10, -4 }, { 90327, 10, -4 }, { 100109, 10, -4 }, { 105109, 10, -4 }, { 115054, 10, -4 }, { 10303, 10, -3 }, { 119121, 10, -4 }, { 11169, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 9912, 10, -3 }, { 120951, 10, -4 }, { 113765, 10, -4 }, { 97134, 10, -4 }, { 100509, 10, -4 }, { 122766, 10, -4 }, { 124491, 10, -4 }, { 108045, 10, -4 }, { 116297, 10, -4 }, { 80622, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { 5933, 10, -4 }, { 2, 10, 0 }, { 13364, 10, -4 }, { 19945, 10, -4 }, { 22024, 10, -4 }, { -1499, 10, -4 }, { -454, 10, -4 }, { -1128, 10, -3 }, { -9589, 10, -4 }, { -1628, 10, -3 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -3104, 10, -4 }, { 1462, 10, -4 }, { 5611, 10, -4 }, { -9364, 10, -4 }, { -16944, 10, -4 }, { -14605, 10, -4 }, { -6489, 10, -4 }, { -21296, 10, -4 }, { -20429, 10, -4 }, { 112, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { -12, 10, -2 }, { 69, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 15, 21, 21, 23, 24, 25, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 7, 16, 9, 9, 16, 4, 23, 24, 26, 27, 29, 30, 28, 28, 31, 32, 33, 33 } } } } } }, 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 { 659, 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 8 }, { 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 0 }, { 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 9 }, { 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 '00000371F07BB0000000000000000000000000000001E20000003C60 8000000000000001D000001E00080000000C2CC19B06331687080400A2022262240082080320A0 801DC8003E8C888D662284B91B94302A66C0138AA807B0D0B30E20000100000840004000020000 108000000000000000'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 "1-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)m ethyl]-4-[(2-methoxyphenyl)methyl]piperazine" }, { 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 "1-[(S)-(1-cyclopentyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)m ethyl]-4-[(2-methoxyphenyl)methyl]piperazine" }, { 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 "1-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyp henyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine" }, { 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 "1-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)m ethyl]-4-[(2-methoxyphenyl)methyl]piperazine" }, { 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 "1-[(S)-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)-(3,4-dimethox yphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine" }, { 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 "1-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)m ethyl]-4-o-anisyl-piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H36N6O3/c1-34-23-11-7-4-8-21(23)19-31-14-16-32 (17-15-31)26(20-12-13-24(35-2)25(18-20)36-3)27-28-29-30-33(27)22-9-5-6-10-22/h 4,7-8,11-13,18,22,26H,5-6,9-10,14-17,19H2,1-3H3/t26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BIKKCHFXXIKVBX-SANMLTNESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "492.28488903" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H36N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(C2=NN=NN2C3CCCC3)N4CCN(CC4)CC5=CC=CC=C5O C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)[C@@H](C2=NN=NN2C3CCCC3)N4CCN(CC4)CC5=CC=C C=C5OC)OC" }, { 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 { 778, 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 "492.28488903" } }, count { heavy-atom 36, 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 } } }