PC-Compounds ::= { { id { id cid 51625637 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 33, 27, 34, 9, 10, 11, 12, 13, 17, 7, 14, 15, 8, 15, 8, 15, 16, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 18, 19, 20, 21, 23, 22, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 28, 29, 26, 55, 56, 57, 58, 27, 27, 59, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66, 67, 68, 69, 70 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 16, bottom 15, below 35, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 81097, 10, -4 }, { 73007, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 87788, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 9522, 10, -3 }, { 9448, 10, -3 }, { 80357, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 10473, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 9813, 10, -3 }, { 90334, 10, -4 }, { 89872, 10, -4 }, { 98628, 10, -4 }, { 99087, 10, -4 }, { 76208, 10, -4 }, { 7575, 10, -3 }, { 84506, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 102814, 10, -4 }, { 110627, 10, -4 }, { 106646, 10, -4 }, { 77331, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 } }, y { { -325, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -1567, 10, -4 }, { 12445, 10, -4 }, { 5864, 10, -4 }, { 14524, 10, -4 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -8999, 10, -4 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -2308, 10, -4 }, { -1643, 10, -3 }, { -1569, 10, -3 }, { -175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -5398, 10, -4 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -56, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 3167, 10, -4 }, { 151, 10, -3 }, { -20579, 10, -4 }, { -21038, 10, -4 }, { -12282, 10, -4 }, { -11083, 10, -4 }, { -19839, 10, -4 }, { -20298, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { -11294, 10, -4 }, { -7314, 10, -4 }, { 499, 10, -4 }, { -306, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 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, 6, 6, 7, 9, 16, 16, 21, 22, 22, 23, 25, 26, 28, 29, 30, 31 }, aid2 { 7, 15, 8, 15, 8, 3, 21, 23, 25, 28, 29, 26, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 608, 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 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 '00000371F07BB0000000000000000000000000000001600000003C60 8000000000000001D000001E00080000000CACC19B06331687080400A202226224008208032020 801D88003E8C888D662284B91B94302A64C0138AA807B0D0B30E20000100000040004000020000 008000000000000000'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-benzyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(1,1-dimethylprop yl)tetrazol-5-yl]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)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)-5-tet razolyl]methyl]-4-(phenylmethyl)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-benzyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylb utan-2-yl)tetrazol-5-yl]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-benzyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2- yl)tetrazol-5-yl]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)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)-1,2,3 ,4-tetrazol-5-yl]methyl]-4-(phenylmethyl)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-tert-amyltetrazol-5-yl)-(3,4-dimethoxyphenyl)met hyl]-4-benzyl-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/C26H36N6O2/c1-6-26(2,3)32-25(27-28-29-32)24(21-12 -13-22(33-4)23(18-21)34-5)31-16-14-30(15-17-31)19-20-10-8-7-9-11-20/h7-13,18,2 4H,6,14-17,19H2,1-5H3/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 "VVEUSJFOWNBBST-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 { 38, 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 "464.28997441" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H36N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)N1C(=NN=N1)[C@H](C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC 4=CC=CC=C4" }, { 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 { 685, 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 "464.28997441" } }, count { heavy-atom 34, 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 } } }