PC-Compound ::= { id { id cid 3542384 }, 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 }, element { n, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 9, 28, 18, 22, 23, 14, 41, 42, 5, 6, 7, 8, 24, 25, 11, 9, 12, 10, 26, 27, 13, 14, 29, 30, 15, 16, 17, 31, 19, 32, 33, 34, 18, 35, 20, 36, 19, 37, 21, 38, 21, 39, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 42746, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 46318, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 39639, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 48709, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3417, 10, -3 }, { 35814, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 38605, 10, -4 }, { 48812, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 } }, y { { -23089, 10, -4 }, { -32362, 10, -4 }, { 36408, 10, -4 }, { -6994, 10, -4 }, { 2511, 10, -4 }, { -15041, 10, -4 }, { -10041, 10, -4 }, { 9954, 10, -4 }, { -20041, 10, -4 }, { 19459, 10, -4 }, { -15041, 10, -4 }, { -5041, 10, -4 }, { -25041, 10, -4 }, { 26902, 10, -4 }, { -23702, 10, -4 }, { -6381, 10, -4 }, { -10041, 10, -4 }, { -23702, 10, -4 }, { -20041, 10, -4 }, { -6381, 10, -4 }, { -15041, 10, -4 }, { -32362, 10, -4 }, { -41022, 10, -4 }, { -409, 10, -4 }, { 739, 10, -3 }, { 12874, 10, -4 }, { 5075, 10, -4 }, { -28982, 10, -4 }, { 16539, 10, -4 }, { 24338, 10, -4 }, { 1159, 10, -4 }, { -31241, 10, -4 }, { 29822, 10, -4 }, { 22023, 10, -4 }, { -29071, 10, -4 }, { -1012, 10, -4 }, { -6941, 10, -4 }, { -23141, 10, -4 }, { -1012, 10, -4 }, { -15041, 10, -4 }, { 41022, 10, -4 }, { 37686, 10, -4 }, { -38562, 10, -4 }, { -32362, 10, -4 }, { -26162, 10, -4 }, { -37922, 10, -4 }, { -46392, 10, -4 }, { -44122, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 9, 11, 11, 12, 13, 15, 16, 17, 18, 20 }, aid2 { 6, 9, 6, 7, 9, 12, 13, 15, 16, 17, 19, 18, 20, 19, 21, 21 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 357, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B0000000000000000000000000000000160000000306000 00000000005801F400001C00100000000C08C11E0432C0F3C99000A00324624400828020210220 0899A03864980820E2C09191842008609000C8C8071080C00E8000004000020000000000800004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethyl-aniline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-(4-azanylbutyl)-1H-indol-2-yl]-N,N-dimethyl-aniline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[3-[3-(4-aminobutyl)-1H-indol-2-yl]phenyl]-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H25N3/c1-23(2)16-9-7-8-15(14-16)20-18(11-5-6-13- 21)17-10-3-4-12-19(17)22-20/h3-4,7-10,12,14,22H,5-6,11,13,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "QZEIWLXSXFCYHT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 307204848, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H25N3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3074326, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)C1=CC=CC(=C1)C2=C(C3=CC=CC=C3N2)CCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)C1=CC=CC(=C1)C2=C(C3=CC=CC=C3N2)CCCCN" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 45, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 307204848, 10, -6 } } }, count { heavy-atom 23, 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 } }