PC-Compounds ::= { { id { id cid 70000452 }, 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, 70, 71, 72, 73, 74, 75, 76 }, element { cl, o, o, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 33, 17, 18, 19, 28, 13, 15, 48, 21, 26, 24, 25, 55, 24, 26, 25, 31, 66, 25, 29, 30, 38, 67, 12, 13, 14, 39, 15, 40, 41, 42, 43, 16, 44, 45, 46, 47, 17, 49, 50, 51, 52, 19, 20, 23, 21, 53, 22, 23, 24, 54, 56, 29, 30, 57, 58, 61, 62, 63, 59, 60, 64, 65, 32, 33, 34, 35, 36, 37, 68, 69, 70, 71, 37, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 39, parity any, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 120039, 10, -4 }, { 59313, 10, -4 }, { 59313, 10, -4 }, { 26166, 10, -4 }, { 94233, 10, -4 }, { 94118, 10, -4 }, { 103294, 10, -4 }, { 102604, 10, -4 }, { 111437, 10, -4 }, { 129103, 10, -4 }, { 41993, 10, -4 }, { 40948, 10, -4 }, { 32857, 10, -4 }, { 50653, 10, -4 }, { 31166, 10, -4 }, { 50653, 10, -4 }, { 59313, 10, -4 }, { 67974, 10, -4 }, { 67974, 10, -4 }, { 76634, 10, -4 }, { 85294, 10, -4 }, { 85294, 10, -4 }, { 76634, 10, -4 }, { 94233, 10, -4 }, { 10272, 10, -3 }, { 103294, 10, -4 }, { 12027, 10, -3 }, { 59313, 10, -4 }, { 111553, 10, -4 }, { 120386, 10, -4 }, { 111206, 10, -4 }, { 11109, 10, -3 }, { 119923, 10, -4 }, { 119692, 10, -4 }, { 102373, 10, -4 }, { 128525, 10, -4 }, { 12841, 10, -3 }, { 129219, 10, -4 }, { 41668, 10, -4 }, { 47148, 10, -4 }, { 41596, 10, -4 }, { 27841, 10, -4 }, { 35957, 10, -4 }, { 56759, 10, -4 }, { 52774, 10, -4 }, { 33082, 10, -4 }, { 25502, 10, -4 }, { 2, 10, 0 }, { 44547, 10, -4 }, { 48532, 10, -4 }, { 65419, 10, -4 }, { 61434, 10, -4 }, { 76634, 10, -4 }, { 76634, 10, -4 }, { 88713, 10, -4 }, { 108652, 10, -4 }, { 122323, 10, -4 }, { 126388, 10, -4 }, { 1095, 10, -2 }, { 105435, 10, -4 }, { 53113, 10, -4 }, { 59313, 10, -4 }, { 65513, 10, -4 }, { 118333, 10, -4 }, { 114268, 10, -4 }, { 97199, 10, -4 }, { 134437, 10, -4 }, { 11962, 10, -3 }, { 99335, 10, -4 }, { 96968, 10, -4 }, { 105411, 10, -4 }, { 13393, 10, -3 }, { 133743, 10, -4 }, { 135419, 10, -4 }, { 129291, 10, -4 }, { 123019, 10, -4 } }, y { { -23836, 10, -4 }, { 1181, 10, -3 }, { -819, 10, -3 }, { 45174, 10, -4 }, { 12156, 10, -4 }, { -18536, 10, -4 }, { -3398, 10, -4 }, { -33635, 10, -4 }, { -18736, 10, -4 }, { 11061, 10, -4 }, { 4181, 10, -3 }, { 51755, 10, -4 }, { 37742, 10, -4 }, { 3681, 10, -3 }, { 53834, 10, -4 }, { 2681, 10, -3 }, { 2181, 10, -3 }, { 681, 10, -3 }, { -319, 10, -3 }, { 1181, 10, -3 }, { 681, 10, -3 }, { -319, 10, -3 }, { -819, 10, -3 }, { -8537, 10, -4 }, { -23636, 10, -4 }, { 7018, 10, -4 }, { -3838, 10, -4 }, { -1819, 10, -3 }, { -8737, 10, -4 }, { 6162, 10, -4 }, { -38735, 10, -4 }, { -48734, 10, -4 }, { -33836, 10, -4 }, { -53834, 10, -4 }, { -53634, 10, -4 }, { -38935, 10, -4 }, { -48935, 10, -4 }, { 21061, 10, -4 }, { 35618, 10, -4 }, { 51755, 10, -4 }, { 57921, 10, -4 }, { 34098, 10, -4 }, { 32373, 10, -4 }, { 35733, 10, -4 }, { 42636, 10, -4 }, { 59731, 10, -4 }, { 56356, 10, -4 }, { 44526, 10, -4 }, { 27886, 10, -4 }, { 20984, 10, -4 }, { 20733, 10, -4 }, { 27636, 10, -4 }, { 1801, 10, -3 }, { -1439, 10, -3 }, { -21574, 10, -4 }, { 10139, 10, -4 }, { -9688, 10, -4 }, { -2832, 10, -4 }, { -2887, 10, -4 }, { -9743, 10, -4 }, { -1819, 10, -3 }, { -2439, 10, -3 }, { -1819, 10, -3 }, { 12012, 10, -4 }, { 5156, 10, -4 }, { -36673, 10, -4 }, { 7899, 10, -4 }, { -60034, 10, -4 }, { -48229, 10, -4 }, { -56672, 10, -4 }, { -59039, 10, -4 }, { -35898, 10, -4 }, { -52096, 10, -4 }, { 20989, 10, -4 }, { 2726, 10, -3 }, { 21132, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 11, 18, 18, 19, 20, 21, 22, 22, 31, 31, 32, 33, 34, 36 }, aid2 { 21, 26, 24, 26, 14, 19, 20, 23, 21, 22, 23, 24, 32, 33, 34, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 717, 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 7 }, { 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 4 }, { 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 14 }, { 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 '00000371F07BB0000400000000000000000000000001600000003C60 80000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127 A009D8A03EEE988D2EA2C5FBDBC63C2AEED01BCAE827B0D0130E20400122000240104080024400 048020000000000000'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 "1-(2-chloro-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolidin- 3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine" }, { 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 "1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[3-(3-pyrrolidi nyl)propoxy]-4-quinazolinyl]-2-[3-(methylamino)propyl]guanidine" }, { 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 "1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-3 -ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine" }, { 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 "1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-3 -ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine" }, { 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 "1-(2-chloranyl-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolid in-3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine" }, { 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 "1-(2-chloro-6-methyl-phenyl)-3-[6-methoxy-7-(3-pyrrolidin- 3-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H38ClN7O2/c1-19-7-4-9-22(29)26(19)35-28(32-12- 6-11-30-2)36-27-21-15-24(37-3)25(16-23(21)33-18-34-27)38-14-5-8-20-10-13-31-17 -20/h4,7,9,15-16,18,20,30-31H,5-6,8,10-14,17H2,1-3H3,(H2,32,33,34,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LZWFRYNXQTUILI-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 { 41, 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 "539.2775512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H38ClN7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=NCCCNC)NC2=NC=NC3=CC(=C(C=C32)OC)OCC CC4CCNC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=NCCCNC)NC2=NC=NC3=CC(=C(C=C32)OC)OCC CC4CCNC4" }, { 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 { 105, 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 "539.2775512" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }