PC-Compounds ::= { { id { id cid 42601134 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 20, 23, 28, 29, 6, 10, 13, 6, 7, 34, 8, 10, 8, 9, 30, 31, 11, 12, 32, 33, 14, 15, 16, 18, 35, 36, 17, 37, 19, 38, 20, 39, 21, 40, 19, 41, 42, 43, 44, 45, 22, 22, 46, 47, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 82619, 10, -4 }, { 122619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 52619, 10, -4 }, { 46318, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 39639, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 42746, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 55956, 10, -4 }, { 3417, 10, -3 }, { 35814, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 48639, 10, -4 }, { 44672, 10, -4 }, { 36852, 10, -4 }, { 14631, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 } }, y { { -30055, 10, -4 }, { -30055, 10, -4 }, { -7734, 10, -4 }, { 4818, 10, -4 }, { -20781, 10, -4 }, { -4687, 10, -4 }, { 12261, 10, -4 }, { -12734, 10, -4 }, { 21767, 10, -4 }, { -17734, 10, -4 }, { -12734, 10, -4 }, { 2921, 10, -3 }, { -2734, 10, -4 }, { -22734, 10, -4 }, { -21394, 10, -4 }, { -4074, 10, -4 }, { -7734, 10, -4 }, { 38715, 10, -4 }, { -17734, 10, -4 }, { -21394, 10, -4 }, { -4074, 10, -4 }, { -12734, 10, -4 }, { -30055, 10, -4 }, { -38715, 10, -4 }, { -21394, 10, -4 }, { -38715, 10, -4 }, { -21394, 10, -4 }, { -30055, 10, -4 }, { -38715, 10, -4 }, { 15182, 10, -4 }, { 7382, 10, -4 }, { 18846, 10, -4 }, { 26646, 10, -4 }, { 6097, 10, -4 }, { 3213, 10, -3 }, { 24331, 10, -4 }, { 3466, 10, -4 }, { -28934, 10, -4 }, { -26764, 10, -4 }, { 1296, 10, -4 }, { -4634, 10, -4 }, { 36789, 10, -4 }, { 44608, 10, -4 }, { 40641, 10, -4 }, { -20834, 10, -4 }, { 1296, 10, -4 }, { -12734, 10, -4 }, { -44084, 10, -4 }, { -16025, 10, -4 }, { -44084, 10, -4 }, { -16025, 10, -4 }, { -41815, 10, -4 }, { -44084, 10, -4 }, { -35615, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 6, 10, 11, 11, 13, 14, 15, 16, 17, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 10, 13, 8, 10, 8, 14, 15, 16, 17, 19, 20, 21, 19, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 485, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07B20004000000000000000000000000001600000003C60 8000000000005801F400001E04100000000C0CC1DF063FB79FCC1C08A0033667640082882D313A B009D8B83E7C988C6EE2E4B99B9430286CD013E8E82790C0800E00800080000000000100010000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a ]pyridin-3-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-[(4-methoxyphenyl)thio]phenyl]-3-imidazo[1,2- a]pyridinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidaz o[1,2-a]pyridin-3-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a ]pyridin-3-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a ]pyridin-3-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butyl-[2-[3-[(4-methoxyphenyl)thio]phenyl]imidazo[1,2-a]py ridin-3-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25N3OS/c1-3-4-15-25-24-23(26-22-10-5-6-16-27( 22)24)18-8-7-9-21(17-18)29-20-13-11-19(28-2)12-14-20/h5-14,16-17,25H,3-4,15H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XSSHVZIZVFIZRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.17183360" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=CC=C3)SC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=CC=C3)SC4=CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 639, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.17183360" } }, count { heavy-atom 29, 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 } } }