PC-Compounds ::= { { id { id cid 66384 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 23, 24, 13, 21, 13, 14, 15, 20, 6, 7, 8, 25, 9, 26, 27, 10, 28, 29, 12, 13, 30, 11, 31, 32, 11, 33, 34, 35, 36, 22, 23, 16, 37, 38, 17, 39, 40, 18, 41, 42, 19, 43, 44, 19, 45, 46, 47, 48, 21, 49, 50, 51, 52, 24, 53, 54, 55 }, order { single, single, 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, 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, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 13, 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 }, conformers { { x { { 25, 10, -1 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 52798, 10, -4 }, { 70817, 10, -4 }, { 50573, 10, -4 }, { 73042, 10, -4 }, { 56808, 10, -4 }, { 66808, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 37126, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 46598, 10, -4 }, { 51418, 10, -4 }, { 72197, 10, -4 }, { 77017, 10, -4 }, { 46707, 10, -4 }, { 44987, 10, -4 }, { 78628, 10, -4 }, { 76908, 10, -4 }, { 58187, 10, -4 }, { 51222, 10, -4 }, { 72394, 10, -4 }, { 65428, 10, -4 }, { 63928, 10, -4 }, { 67913, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 25402, 10, -4 }, { 39389, 10, -4 }, { 13834, 10, -4 } }, y { { -37978, 10, -4 }, { -5953, 10, -4 }, { -5953, 10, -4 }, { 19047, 10, -4 }, { -25953, 10, -4 }, { -20953, 10, -4 }, { -35953, 10, -4 }, { -20953, 10, -4 }, { -25953, 10, -4 }, { -40953, 10, -4 }, { -35953, 10, -4 }, { -25953, 10, -4 }, { -10953, 10, -4 }, { 23386, 10, -4 }, { 23386, 10, -4 }, { 33135, 10, -4 }, { 33135, 10, -4 }, { 40953, 10, -4 }, { 40953, 10, -4 }, { 9047, 10, -4 }, { 4047, 10, -4 }, { -21886, 10, -4 }, { -35898, 10, -4 }, { -29317, 10, -4 }, { -19753, 10, -4 }, { -16204, 10, -4 }, { -16204, 10, -4 }, { -34877, 10, -4 }, { -41779, 10, -4 }, { -16703, 10, -4 }, { -2703, 10, -3 }, { -20127, 10, -4 }, { -45703, 10, -4 }, { -45703, 10, -4 }, { -41779, 10, -4 }, { -34877, 10, -4 }, { 23386, 10, -4 }, { 17341, 10, -4 }, { 17341, 10, -4 }, { 23386, 10, -4 }, { 37982, 10, -4 }, { 30445, 10, -4 }, { 30445, 10, -4 }, { 37982, 10, -4 }, { 46998, 10, -4 }, { 43643, 10, -4 }, { 43643, 10, -4 }, { 46998, 10, -4 }, { 3221, 10, -4 }, { 10123, 10, -4 }, { 9873, 10, -4 }, { 297, 10, -3 }, { -15821, 10, -4 }, { -40047, 10, -4 }, { -28669, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 12, 12, 22 }, aid2 { 23, 24, 30, 22, 23, 24 } } } } } }, 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 { 376, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 '00000371E07A30004000000000000000000000000001200000003000 00000580000000018000001E04000000000D00E5D806B009830004088C0220D208000300802008 104888190800880A201220950087000024C001B8080398C8E08E80000000000000000000000000 000000000000000000'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-(azepan-1-yl)ethyl 2-cyclohexyl-2-(3-thienyl)acetate" }, { 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-cyclohexyl-2-(3-thiophenyl)acetic acid 2-(1-azepanyl)ethyl ester" }, { 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-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate" }, { 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-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate" }, { 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-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-yl-ethanoate" }, { 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-cyclohexyl-2-(3-thienyl)acetic acid 2-(azepan-1-yl)ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19 (18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MMNICIJVQJJHHF-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 { 54, 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 "349.20755041" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H31NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3" }, { 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 { 578, 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 "349.20755041" } }, count { heavy-atom 24, 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 } } }