PC-Compounds ::= { { id { id cid 16193462 }, 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 }, element { s, o, o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 33 }, aid2 { 30, 13, 22, 31, 9, 10, 13, 11, 12, 16, 21, 25, 55, 25, 30, 27, 30, 58, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 14, 15, 42, 43, 17, 44, 45, 19, 20, 18, 46, 47, 21, 48, 49, 22, 50, 23, 53, 51, 52, 24, 24, 54, 56, 26, 27, 28, 29, 32, 57, 33, 59, 61, 62, 63, 33, 60, 64 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 124603, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 101913, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 41291, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 121503, 10, -4 }, { 129972, 10, -4 }, { 127703, 10, -4 }, { 14643, 10, -4 } }, y { { 594, 10, -2 }, { -206, 10, -2 }, { -606, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { 594, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { 144, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { -506, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { 394, 10, -2 }, { 444, 10, -2 }, { 544, 10, -2 }, { 39053, 10, -4 }, { 59747, 10, -4 }, { 544, 10, -2 }, { -656, 10, -2 }, { 44192, 10, -4 }, { 54608, 10, -4 }, { -29523, 10, -4 }, { -36426, 10, -4 }, { -1085, 10, -3 }, { -1085, 10, -3 }, { -4035, 10, -3 }, { -4035, 10, -3 }, { -21677, 10, -4 }, { -14774, 10, -4 }, { -6677, 10, -4 }, { 226, 10, -4 }, { 477, 10, -4 }, { -6426, 10, -4 }, { 8323, 10, -4 }, { 15226, 10, -4 }, { 15477, 10, -4 }, { 8574, 10, -4 }, { -487, 10, -2 }, { 23323, 10, -4 }, { 30226, 10, -4 }, { -244, 10, -2 }, { -325, 10, -2 }, { 263, 10, -2 }, { -487, 10, -2 }, { 32854, 10, -4 }, { 656, 10, -2 }, { 65946, 10, -4 }, { 41071, 10, -4 }, { -70969, 10, -4 }, { -687, 10, -2 }, { -60231, 10, -4 }, { 57729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 16, 19, 20, 22, 23, 25, 26, 26, 27, 28, 29, 32 }, aid2 { 25, 30, 27, 30, 19, 20, 22, 23, 24, 24, 26, 27, 28, 29, 32, 33, 33 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 694, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0004000000000000000000000000000000000003C60 81000000000000814000001E04100000000C0CC1980633C683C00400AC02277274008208012122 090988812E6C988C66B2C4F99B94302866D61BC8E82798D8030E00000002000200000000000400 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-thioxo-1H-quin azolin-4-yl)amino]hexan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)-1-piperazinyl]-6-[(2-sulfanylidene- 1H-quinazolin-4-yl)amino]-1-hexanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene- 1H-quinazolin-4-yl)amino]hexan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene- 1H-quinazolin-4-yl)amino]hexan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene- 1H-quinazolin-4-yl)amino]hexan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(3-methoxyphenyl)piperazino]-6-[(2-thioxo-1H-quinazol in-4-yl)amino]hexan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H31N5O2S/c1-32-20-9-7-8-19(18-20)29-14-16-30(1 7-15-29)23(31)12-3-2-6-13-26-24-21-10-4-5-11-22(21)27-25(33)28-24/h4-5,7-11,18 H,2-3,6,12-17H2,1H3,(H2,26,27,28,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBNFHJVQEYBEQY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "465.21984642" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.21984642" } }, count { heavy-atom 33, 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 } } }