PC-Compounds ::= { { id { id cid 60553198 }, 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, 64, 65, 66, 67, 68, 69 }, element { s, o, o, n, 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, 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, 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, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 32, 35, 21, 29, 8, 9, 12, 10, 11, 14, 15, 21, 52, 27, 29, 64, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 46, 47, 16, 17, 48, 49, 18, 50, 19, 51, 20, 53, 20, 54, 55, 22, 24, 28, 25, 26, 56, 57, 27, 58, 29, 59, 60, 32, 61, 62, 30, 31, 63, 31, 65, 66, 33, 34, 67, 35, 68, 69 }, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 90327, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 98418, 10, -4 }, { 105109, 10, -4 }, { 100109, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 49272, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 63301, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 99706, 10, -4 }, { 111275, 10, -4 }, { 102631, 10, -4 } }, y { { 81433, 10, -4 }, { 11488, 10, -4 }, { 36488, 10, -4 }, { -33512, 10, -4 }, { -53512, 10, -4 }, { -3512, 10, -4 }, { 36488, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { -48512, 10, -4 }, { -48512, 10, -4 }, { -23512, 10, -4 }, { -18512, 10, -4 }, { -63512, 10, -4 }, { -8512, 10, -4 }, { -68512, 10, -4 }, { -68512, 10, -4 }, { -78512, 10, -4 }, { -78512, 10, -4 }, { -83512, 10, -4 }, { 6488, 10, -4 }, { 11488, 10, -4 }, { 56488, 10, -4 }, { 21488, 10, -4 }, { 51488, 10, -4 }, { 66488, 10, -4 }, { 26488, 10, -4 }, { 6488, 10, -4 }, { 41488, 10, -4 }, { 21488, 10, -4 }, { 11488, 10, -4 }, { 71488, 10, -4 }, { 6742, 10, -3 }, { 74852, 10, -4 }, { 83512, 10, -4 }, { -32686, 10, -4 }, { -39589, 10, -4 }, { -39589, 10, -4 }, { -32686, 10, -4 }, { -47436, 10, -4 }, { -54338, 10, -4 }, { -54338, 10, -4 }, { -47436, 10, -4 }, { -17686, 10, -4 }, { -24589, 10, -4 }, { -24338, 10, -4 }, { -17436, 10, -4 }, { -2686, 10, -4 }, { -9589, 10, -4 }, { -65412, 10, -4 }, { -65412, 10, -4 }, { -6612, 10, -4 }, { -81612, 10, -4 }, { -81612, 10, -4 }, { -89712, 10, -4 }, { 50662, 10, -4 }, { 57564, 10, -4 }, { 24588, 10, -4 }, { 57314, 10, -4 }, { 50411, 10, -4 }, { 72314, 10, -4 }, { 65411, 10, -4 }, { 288, 10, -4 }, { 39588, 10, -4 }, { 24588, 10, -4 }, { 8388, 10, -4 }, { 61356, 10, -4 }, { 74204, 10, -4 }, { 89176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 16, 17, 18, 19, 22, 22, 24, 27, 28, 30, 32, 33, 34 }, aid2 { 32, 35, 16, 17, 18, 19, 20, 20, 24, 28, 27, 30, 31, 31, 33, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 649, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { 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 "2021.05.07" }, value binary '00000371F07BB0004000000000000000000000000001200000003C60 8000000000000001D000001E04100000000C08C5D804B0C183C000088C0225525000830080250A 104888990864C8086032E0D591942108609600E8C9871C88808E00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(4-phenylpiperazin-1-yl)propyl]-3-[4-(2-thienyl)butan oylamino]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(1-oxo-4-thiophen-2-ylbutyl)amino]-N-[3-(4-phenyl-1-pip erazinyl)propyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(4-thiophen- 2-ylbutanoylamino)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(4-thiophen-2-ylbut anoylamino)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(4-phenylpiperazin-1-yl)propyl]-3-(4-thiophen-2-ylbut anoylamino)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(4-phenylpiperazino)propyl]-3-[4-(2-thienyl)butanoyla mino]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H34N4O2S/c33-27(14-5-12-26-13-6-21-35-26)30-24 -9-4-8-23(22-24)28(34)29-15-7-16-31-17-19-32(20-18-31)25-10-2-1-3-11-25/h1-4,6 ,8-11,13,21-22H,5,7,12,14-20H2,(H,29,34)(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MJEQHZMBLFYTAQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.24024751" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H34N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCCNC(=O)C2=CC(=CC=C2)NC(=O)CCCC3=CC=CS3)C4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCCNC(=O)C2=CC(=CC=C2)NC(=O)CCCC3=CC=CS3)C4=CC=CC =C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.24024751" } }, count { heavy-atom 35, 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 } } }