PC-Compounds ::= { { id { id cid 5002 }, 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 }, element { s, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 18, 13, 20, 25, 52, 7, 8, 11, 9, 10, 12, 12, 17, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 38, 39, 15, 16, 19, 21, 40, 18, 23, 24, 22, 41, 25, 42, 43, 22, 44, 45, 26, 46, 27, 47, 48, 49, 27, 50, 51 }, order { 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, double, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4883, 10, -3 }, { 27769, 10, -4 }, { 34697, 10, -4 }, { 30814, 10, -4 }, { 39491, 10, -4 }, { 5383, 10, -3 }, { 40786, 10, -4 }, { 2518, 10, -3 }, { 45125, 10, -4 }, { 29519, 10, -4 }, { 26475, 10, -4 }, { 4383, 10, -3 }, { 32108, 10, -4 }, { 37595, 10, -4 }, { 3982, 10, -3 }, { 2769, 10, -3 }, { 60065, 10, -4 }, { 5784, 10, -3 }, { 32295, 10, -4 }, { 33403, 10, -4 }, { 2, 10, 0 }, { 22318, 10, -4 }, { 6997, 10, -3 }, { 65365, 10, -4 }, { 29064, 10, -4 }, { 7766, 10, -3 }, { 75342, 10, -4 }, { 46754, 10, -4 }, { 40168, 10, -4 }, { 20742, 10, -4 }, { 20146, 10, -4 }, { 49563, 10, -4 }, { 50159, 10, -4 }, { 23551, 10, -4 }, { 30137, 10, -4 }, { 22037, 10, -4 }, { 21441, 10, -4 }, { 36547, 10, -4 }, { 37142, 10, -4 }, { 2638, 10, -3 }, { 33744, 10, -4 }, { 37841, 10, -4 }, { 38437, 10, -4 }, { 14083, 10, -4 }, { 17789, 10, -4 }, { 7128, 10, -3 }, { 63916, 10, -4 }, { 24626, 10, -4 }, { 2403, 10, -3 }, { 83578, 10, -4 }, { 79871, 10, -4 }, { 32007, 10, -4 } }, y { { -51737, 10, -4 }, { 2348, 10, -3 }, { 49014, 10, -4 }, { -2802, 10, -4 }, { -20821, 10, -4 }, { -29831, 10, -4 }, { -3549, 10, -4 }, { -11064, 10, -4 }, { -12559, 10, -4 }, { -20074, 10, -4 }, { 6208, 10, -4 }, { -29831, 10, -4 }, { 1447, 10, -3 }, { -37649, 10, -4 }, { -47398, 10, -4 }, { -34426, 10, -4 }, { -37649, 10, -4 }, { -47399, 10, -4 }, { -546, 10, -2 }, { 31742, 10, -4 }, { -41452, 10, -4 }, { -51607, 10, -4 }, { -34426, 10, -4 }, { -546, 10, -2 }, { 40752, 10, -4 }, { -41452, 10, -4 }, { -51607, 10, -4 }, { -187, 10, -3 }, { 262, 10, -3 }, { -6735, 10, -4 }, { -14683, 10, -4 }, { -16888, 10, -4 }, { -894, 10, -3 }, { -21753, 10, -4 }, { -26243, 10, -4 }, { 10537, 10, -4 }, { 2589, 10, -4 }, { 10141, 10, -4 }, { 1809, 10, -3 }, { -28366, 10, -4 }, { -60628, 10, -4 }, { 27413, 10, -4 }, { 35362, 10, -4 }, { -39601, 10, -4 }, { -55841, 10, -4 }, { -28366, 10, -4 }, { -60629, 10, -4 }, { 45081, 10, -4 }, { 37133, 10, -4 }, { -39602, 10, -4 }, { -55842, 10, -4 }, { 546, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 17, 18, 19, 21, 23, 24, 26 }, aid2 { 15, 16, 19, 21, 18, 23, 24, 22, 22, 26, 27, 27 } } } } } }, 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 { 496, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 80000400000000014000001E04000800000C08E1D80631C183000608A00226626400820001200A 1009881C2864980B70A2A09991972008608000BBC8071080000E00000000000401000000000000 080200000000000000'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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)eth oxy]ethanol" }, { 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-[2-[4-(6-benzo[b][1,4]benzothiazepinyl)-1-piperazinyl]et hoxy]ethanol" }, { 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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)eth oxy]ethanol" }, { 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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)eth oxy]ethanol" }, { 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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)eth oxy]ethanol" }, { 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-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazino)ethoxy] ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-2 3)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "URKOMYMAXPYINW-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 { 21, 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 "383.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42" }, { 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 { 736, 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 "383.16674822" } }, count { heavy-atom 27, 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 } } }