PC-Compound ::= { id { id cid 44454306 }, 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 }, element { 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 31, 11, 12, 13, 15, 16, 20, 10, 17, 14, 17, 48, 10, 19, 8, 9, 10, 32, 9, 33, 36, 34, 35, 14, 37, 38, 15, 41, 42, 16, 39, 40, 21, 43, 44, 45, 46, 47, 18, 19, 23, 24, 22, 25, 49, 50, 51, 28, 26, 52, 27, 53, 29, 54, 27, 55, 56, 30, 57, 30, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 21, bottom 11, below 43, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 53301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67685, 10, -4 }, { 63051, 10, -4 }, { 47475, 10, -4 }, { 52225, 10, -4 }, { 53552, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 77331, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 85991, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 4269, 10, -3 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -1433, 10, -3 }, { -1433, 10, -3 }, { -2433, 10, -3 }, { 2067, 10, -3 }, { 567, 10, -3 }, { 3567, 10, -3 }, { 3567, 10, -3 }, { 4433, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -2433, 10, -3 }, { 67, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { 1567, 10, -3 }, { 2067, 10, -3 }, { 3067, 10, -3 }, { -2933, 10, -3 }, { 567, 10, -3 }, { -2433, 10, -3 }, { 15323, 10, -4 }, { 36016, 10, -4 }, { -3933, 10, -3 }, { 20462, 10, -4 }, { 30878, 10, -4 }, { -2933, 10, -3 }, { -4433, 10, -3 }, { -3933, 10, -3 }, { -933, 10, -3 }, { 40054, 10, -4 }, { 48315, 10, -4 }, { 3779, 10, -3 }, { 29564, 10, -4 }, { 48315, 10, -4 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { -30156, 10, -4 }, { -23253, 10, -4 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { -243, 10, -3 }, { -8504, 10, -4 }, { -15407, 10, -4 }, { -3408, 10, -3 }, { -3408, 10, -3 }, { 257, 10, -3 }, { 11039, 10, -4 }, { 877, 10, -3 }, { 301, 10, -4 }, { 9124, 10, -4 }, { 42216, 10, -4 }, { -4243, 10, -3 }, { 17341, 10, -4 }, { 33999, 10, -4 }, { -2623, 10, -3 }, { -5053, 10, -3 }, { -4243, 10, -3 }, { -3961, 10, -4 }, { -623, 10, -3 }, { -147, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 14, 17, 18, 18, 19, 20, 20, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 10, 17, 10, 19, 5, 18, 19, 23, 24, 22, 25, 28, 26, 27, 29, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 564, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BA0000000000000000000000018000000000000003C7881 000000000000B1F400001E00100000000D2CC19F0633F6F7C81400A003266264008288292122A0 0998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0000E0000000000021000000000000004 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-N-[(1S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]- 1-methyl-ethyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)-1-piperazinyl]p ropan-2-yl]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]p ropan-2-yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]p ropan-2-yl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2-cyclopropylquinazolin-4-yl)-[(1S)-2-[4-(2-methoxyphenyl)p iperazino]-1-methyl-ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C25H31N5O/c1-18(17-29-13-15-30(16-14-29)22-9-5-6-10 -23(22)31-2)26-25-20-7-3-4-8-21(20)27-24(28-25)19-11-12-19/h3-10,18-19H,11-17H 2,1-2H3,(H,26,27,28)/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DVJBHFKQRUZCLO-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 417252861, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H31N5O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 41754654, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C[C@@H](CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 535, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 417252861, 10, -6 } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }