PC-Compounds ::= { { id { id cid 179337 }, 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 { s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 17, 20, 13, 14, 15, 21, 28, 60, 33, 34, 7, 8, 12, 9, 35, 36, 10, 37, 38, 11, 39, 40, 11, 41, 42, 43, 44, 13, 45, 46, 47, 48, 18, 19, 16, 17, 20, 25, 24, 22, 49, 23, 50, 26, 22, 23, 51, 52, 29, 30, 27, 53, 28, 54, 28, 55, 31, 56, 32, 57, 33, 58, 33, 59, 61, 62, 63 }, order { 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, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 { { 55443, 10, -4 }, { 31836, 10, -4 }, { 5855, 10, -3 }, { 2, 10, 0 }, { 101279, 10, -4 }, { 31371, 10, -4 }, { 41156, 10, -4 }, { 24692, 10, -4 }, { 44262, 10, -4 }, { 27799, 10, -4 }, { 37584, 10, -4 }, { 28264, 10, -4 }, { 34942, 10, -4 }, { 38514, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 35408, 10, -4 }, { 48299, 10, -4 }, { 45981, 10, -4 }, { 51871, 10, -4 }, { 42086, 10, -4 }, { 54978, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 41361, 10, -4 }, { 47294, 10, -4 }, { 19223, 10, -4 }, { 20867, 10, -4 }, { 49732, 10, -4 }, { 48088, 10, -4 }, { 27593, 10, -4 }, { 21661, 10, -4 }, { 42848, 10, -4 }, { 35271, 10, -4 }, { 22795, 10, -4 }, { 24438, 10, -4 }, { 40412, 10, -4 }, { 38768, 10, -4 }, { 29341, 10, -4 }, { 50225, 10, -4 }, { 4016, 10, -3 }, { 61044, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 2, 10, 0 }, { 10091, 10, -3 }, { 109379, 10, -4 }, { 111648, 10, -4 } }, y { { -46342, 10, -4 }, { 903, 10, -3 }, { -20742, 10, -4 }, { -48294, 10, -4 }, { -38294, 10, -4 }, { 35484, 10, -4 }, { 37546, 10, -4 }, { 42927, 10, -4 }, { 47051, 10, -4 }, { 52432, 10, -4 }, { 54494, 10, -4 }, { 25979, 10, -4 }, { 18536, 10, -4 }, { 1587, 10, -4 }, { -30247, 10, -4 }, { -33294, 10, -4 }, { -38294, 10, -4 }, { -7918, 10, -4 }, { 365, 10, -3 }, { -43294, 10, -4 }, { -13299, 10, -4 }, { -15361, 10, -4 }, { -3793, 10, -4 }, { -38294, 10, -4 }, { -28294, 10, -4 }, { -48294, 10, -4 }, { -33294, 10, -4 }, { -43294, 10, -4 }, { -29634, 10, -4 }, { -46954, 10, -4 }, { -29634, 10, -4 }, { -46954, 10, -4 }, { -38294, 10, -4 }, { -46954, 10, -4 }, { 31349, 10, -4 }, { 36672, 10, -4 }, { 45847, 10, -4 }, { 38048, 10, -4 }, { 44131, 10, -4 }, { 5193, 10, -3 }, { 58629, 10, -4 }, { 53306, 10, -4 }, { 57771, 10, -4 }, { 60247, 10, -4 }, { 28899, 10, -4 }, { 211, 10, -2 }, { 15615, 10, -4 }, { 23415, 10, -4 }, { -9196, 10, -4 }, { 9543, 10, -4 }, { -21254, 10, -4 }, { -2515, 10, -4 }, { -22094, 10, -4 }, { -54494, 10, -4 }, { -30194, 10, -4 }, { -24265, 10, -4 }, { -52324, 10, -4 }, { -24265, 10, -4 }, { -52324, 10, -4 }, { -54494, 10, -4 }, { -50054, 10, -4 }, { -52324, 10, -4 }, { -43854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 15, 15, 16, 16, 18, 19, 20, 21, 21, 24, 24, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 17, 20, 18, 19, 16, 17, 20, 25, 22, 23, 26, 22, 23, 29, 30, 27, 28, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 601, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001200000003C60 C100000000004801F400001E04000800000C04E1D8063207C30006088402204200000308802028 1048881A0E08880E2622A6B11A877820A4C011B8B807D0E0EC0E21000004000400004200000800 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]phenoxy]be nzothiophen-6-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-[2-(1-piperidinyl)ethoxy]phenoxy] -1-benzothiophen-6-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]- 1-benzothiophen-6-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]- 1-benzothiophen-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenoxy]- 1-benzothiophen-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)phenoxy]benzo thiophen-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-2 1(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,1 9,30H,2-4,15-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MCGDSOGUHLTADD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.18172958" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5 CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5 CCCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 794, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.18172958" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }