PC-Compound ::= { id { id cid 23733181 }, 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 }, 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, 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 } }, 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, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 23, 25, 17, 24, 7, 13, 14, 15, 16, 17, 21, 24, 53, 8, 9, 31, 10, 34, 35, 11, 32, 33, 12, 37, 38, 12, 36, 39, 40, 41, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 18, 19, 20, 21, 50, 22, 51, 23, 23, 52, 26, 26, 27, 28, 29, 54, 30, 55, 30, 56, 57 }, 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, single, single, single, single, single, double, single, single, single, double, 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, 54, 55, 56, 57 }, conformers { { x { { 104702, 10, -4 }, { 6414, 10, -3 }, { 114041, 10, -4 }, { 44258, 10, -4 }, { 58971, 10, -4 }, { 99702, 10, -4 }, { 36901, 10, -4 }, { 39088, 10, -4 }, { 27357, 10, -4 }, { 31732, 10, -4 }, { 2, 10, 0 }, { 22188, 10, -4 }, { 53802, 10, -4 }, { 4207, 10, -3 }, { 61159, 10, -4 }, { 49427, 10, -4 }, { 66328, 10, -4 }, { 75872, 10, -4 }, { 83562, 10, -4 }, { 7819, 10, -3 }, { 93467, 10, -4 }, { 88167, 10, -4 }, { 95692, 10, -4 }, { 109702, 10, -4 }, { 113712, 10, -4 }, { 115937, 10, -4 }, { 121237, 10, -4 }, { 125842, 10, -4 }, { 131214, 10, -4 }, { 133532, 10, -4 }, { 42819, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 42432, 10, -4 }, { 44811, 10, -4 }, { 16656, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 14278, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 38726, 10, -4 }, { 36348, 10, -4 }, { 64502, 10, -4 }, { 66881, 10, -4 }, { 52277, 10, -4 }, { 44499, 10, -4 }, { 82253, 10, -4 }, { 73661, 10, -4 }, { 89616, 10, -4 }, { 97012, 10, -4 }, { 119788, 10, -4 }, { 127152, 10, -4 }, { 135743, 10, -4 }, { 13945, 10, -3 } }, y { { -281, 10, -4 }, { 22747, 10, -4 }, { 30635, 10, -4 }, { -7331, 10, -4 }, { 6216, 10, -4 }, { 21626, 10, -4 }, { -14104, 10, -4 }, { -23862, 10, -4 }, { -1112, 10, -3 }, { -30635, 10, -4 }, { -17893, 10, -4 }, { -27651, 10, -4 }, { -10315, 10, -4 }, { 2427, 10, -4 }, { -3542, 10, -4 }, { 9201, 10, -4 }, { 12989, 10, -4 }, { 10005, 10, -4 }, { 17031, 10, -4 }, { -15, 10, -3 }, { 13807, 10, -4 }, { -3144, 10, -4 }, { 4058, 10, -4 }, { 21626, 10, -4 }, { 4058, 10, -4 }, { 13807, 10, -4 }, { -3144, 10, -4 }, { 1703, 10, -3 }, { -151, 10, -4 }, { 10005, 10, -4 }, { -15954, 10, -4 }, { -5613, 10, -4 }, { -7357, 10, -4 }, { -29083, 10, -4 }, { -21476, 10, -4 }, { -12672, 10, -4 }, { -36141, 10, -4 }, { -34398, 10, -4 }, { -20279, 10, -4 }, { -27936, 10, -4 }, { -338, 10, -2 }, { -15821, 10, -4 }, { -14078, 10, -4 }, { 7648, 10, -4 }, { 41, 10, -4 }, { -8763, 10, -4 }, { -1156, 10, -4 }, { 14707, 10, -4 }, { 12963, 10, -4 }, { 23091, 10, -4 }, { -4385, 10, -4 }, { -9172, 10, -4 }, { 27212, 10, -4 }, { -9172, 10, -4 }, { 2309, 10, -3 }, { -4385, 10, -4 }, { 11855, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 21, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 19, 20, 21, 22, 23, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 63, 10, 1 } }, { 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 1 }, { 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 2 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60C1 000580000000014000001E04100000000C28C1D80430C183C00008880225525000820000250A10 08881D0864C8086032E09591942108609600E8C9871C88008E1000004000040100200000800008 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 "3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzot hiazepin-6-one" }, { 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 "3-[(4-cyclohexyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]b enzothiazepin-6-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzot hiazepin-6-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(4-cyclohexylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzo thiazepin-6-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzot hiazepin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H27N3O2S/c28-23-19-8-4-5-9-21(19)30-22-11-10-17( 16-20(22)25-23)24(29)27-14-12-26(13-15-27)18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3 ,6-7,12-15H2,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ARXUBLOOQGAODJ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 421182398, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H27N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 42155508, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 421182398, 10, -6 } } }, count { heavy-atom 30, 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 2 } }