PC-Compound ::= { id { id cid 6623298 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 23, 15, 24, 7, 8, 12, 14, 15, 45, 17, 24, 49, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 39, 40, 14, 41, 42, 43, 44, 16, 18, 20, 18, 19, 46, 21, 21, 47, 48, 23, 24, 25, 26, 27, 50, 28, 51, 28, 52, 53 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, 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, 53 }, conformers { { x { { 116434, 10, -4 }, { 75872, 10, -4 }, { 125773, 10, -4 }, { 36901, 10, -4 }, { 70703, 10, -4 }, { 111434, 10, -4 }, { 27357, 10, -4 }, { 39088, 10, -4 }, { 2, 10, 0 }, { 31732, 10, -4 }, { 22188, 10, -4 }, { 44258, 10, -4 }, { 53802, 10, -4 }, { 61159, 10, -4 }, { 7806, 10, -3 }, { 87604, 10, -4 }, { 105199, 10, -4 }, { 95294, 10, -4 }, { 107424, 10, -4 }, { 89922, 10, -4 }, { 99899, 10, -4 }, { 127669, 10, -4 }, { 125444, 10, -4 }, { 121434, 10, -4 }, { 137574, 10, -4 }, { 132969, 10, -4 }, { 145264, 10, -4 }, { 142946, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 42432, 10, -4 }, { 44811, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 64008, 10, -4 }, { 56231, 10, -4 }, { 72059, 10, -4 }, { 93985, 10, -4 }, { 85393, 10, -4 }, { 101348, 10, -4 }, { 108744, 10, -4 }, { 138884, 10, -4 }, { 13152, 10, -3 }, { 151182, 10, -4 }, { 147475, 10, -4 } }, y { { -6652, 10, -4 }, { 16376, 10, -4 }, { 24264, 10, -4 }, { -7733, 10, -4 }, { -155, 10, -4 }, { 15254, 10, -4 }, { -4748, 10, -4 }, { -17491, 10, -4 }, { -11522, 10, -4 }, { -24264, 10, -4 }, { -2128, 10, -3 }, { -96, 10, -3 }, { -3944, 10, -4 }, { 2829, 10, -4 }, { 6618, 10, -4 }, { 3634, 10, -4 }, { 7436, 10, -4 }, { 1066, 10, -3 }, { -2313, 10, -4 }, { -6521, 10, -4 }, { -9515, 10, -4 }, { 7436, 10, -4 }, { -2313, 10, -4 }, { 15254, 10, -4 }, { 10659, 10, -4 }, { -9515, 10, -4 }, { 3633, 10, -4 }, { -6522, 10, -4 }, { 758, 10, -4 }, { -986, 10, -4 }, { -22712, 10, -4 }, { -15104, 10, -4 }, { -6301, 10, -4 }, { -13908, 10, -4 }, { -2977, 10, -3 }, { -28027, 10, -4 }, { -21565, 10, -4 }, { -27428, 10, -4 }, { 4547, 10, -4 }, { 2803, 10, -4 }, { -945, 10, -3 }, { -7707, 10, -4 }, { 8336, 10, -4 }, { 6592, 10, -4 }, { -6205, 10, -4 }, { 1672, 10, -3 }, { -10756, 10, -4 }, { -15543, 10, -4 }, { 2084, 10, -3 }, { 16719, 10, -4 }, { -15543, 10, -4 }, { 5484, 10, -4 }, { -10756, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 19, 20, 22, 22, 23, 25, 26, 27 }, aid2 { 18, 20, 18, 19, 21, 21, 23, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 552, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B30004000000000000000000000000000000000003C6080 000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A10 08889D0864C8082032E0D591842108609600E8C9871C88008E1000004000040100200000800008 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-oxo-N-[3-(1-piperidyl)propyl]-5H-benzo[b][1,4]benzothiazep ine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-oxo-N-[3-(1-piperidinyl)propyl]-5H-benzo[b][1,4]benzothiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-oxo-N-(3-piperidin-1-ylpropyl)-5H-benzo[b][1,4]benzothiaze pine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-oxidanylidene-N-(3-piperidin-1-ylpropyl)-5H-benzo[b][1,4]b enzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-keto-N-(3-piperidinopropyl)-5H-benzo[b][1,4]benzothiazepin e-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C22H25N3O2S/c26-21(23-11-6-14-25-12-4-1-5-13-25)16- 9-10-20-18(15-16)24-22(27)17-7-2-3-8-19(17)28-20/h2-3,7-10,15H,1,4-6,11-14H2,( H,23,26)(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LTPFNIUBEYTRLN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395166748, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H25N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3955178, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395166748, 10, -6 } } }, count { heavy-atom 28, 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 4 } }