PC-Compounds ::= { { id { id cid 3539 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 13, 17, 15, 17, 4, 7, 27, 10, 22, 38, 39, 7, 8, 23, 24, 14, 25, 9, 11, 10, 12, 16, 13, 26, 15, 28, 15, 29, 30, 31, 18, 19, 32, 33, 20, 34, 21, 35, 22, 36, 22, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 14, below 25, 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 }, conformers { { x { { 2, 10, 0 }, { 33938, 10, -4 }, { 51114, 10, -4 }, { 56649, 10, -4 }, { 83264, 10, -4 }, { 34634, 10, -4 }, { 41334, 10, -4 }, { 3603, 10, -3 }, { 44691, 10, -4 }, { 53796, 10, -4 }, { 2737, 10, -3 }, { 44691, 10, -4 }, { 2737, 10, -3 }, { 37706, 10, -4 }, { 3603, 10, -3 }, { 61163, 10, -4 }, { 24051, 10, -4 }, { 70703, 10, -4 }, { 58991, 10, -4 }, { 7807, 10, -3 }, { 66358, 10, -4 }, { 75897, 10, -4 }, { 31167, 10, -4 }, { 28849, 10, -4 }, { 45026, 10, -4 }, { 22001, 10, -4 }, { 54214, 10, -4 }, { 5006, 10, -3 }, { 43483, 10, -4 }, { 35456, 10, -4 }, { 31928, 10, -4 }, { 18155, 10, -4 }, { 25338, 10, -4 }, { 7205, 10, -3 }, { 53076, 10, -4 }, { 83985, 10, -4 }, { 65011, 10, -4 }, { 89179, 10, -4 }, { 81917, 10, -4 } }, y { { -17538, 10, -4 }, { -25585, 10, -4 }, { 20258, 10, -4 }, { 12162, 10, -4 }, { -24271, 10, -4 }, { 13841, 10, -4 }, { 21004, 10, -4 }, { 4133, 10, -4 }, { -867, 10, -4 }, { 2778, 10, -4 }, { -867, 10, -4 }, { -10867, 10, -4 }, { -10867, 10, -4 }, { 30323, 10, -4 }, { -15867, 10, -4 }, { -3984, 10, -4 }, { -26615, 10, -4 }, { -985, 10, -4 }, { -13745, 10, -4 }, { -7747, 10, -4 }, { -20508, 10, -4 }, { -17509, 10, -4 }, { 18981, 10, -4 }, { 1161, 10, -3 }, { 25985, 10, -4 }, { 2233, 10, -4 }, { 25627, 10, -4 }, { -13967, 10, -4 }, { 32572, 10, -4 }, { 361, 10, -2 }, { 28073, 10, -4 }, { -28533, 10, -4 }, { -3268, 10, -3 }, { 5067, 10, -4 }, { -15605, 10, -4 }, { -5888, 10, -4 }, { -26559, 10, -4 }, { -22411, 10, -4 }, { -30323, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 11, 12, 13, 16, 16, 18, 19, 20, 21 }, aid2 { 14, 9, 11, 12, 13, 15, 15, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 434, 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 5 }, { 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 2 }, { 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 1 }, { 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 '00000371E07B30000000000000000000000000000001200000003060 00000400000048014000001E00180000000C2CC1980732CE80620400A003246240009208002022 0018888026EC981D26A284B19BA0302264D8110EE80790D0F10EA8000100001040005000020000 208000000000000000'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 "4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodi azepin-5-yl)aniline" }, { 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 "4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodi azepin-5-yl)aniline" }, { 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 "4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3] benzodiazepin-5-yl)aniline" }, { 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 "4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodi azepin-5-yl)aniline" }, { 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 "4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodi azepin-5-yl)aniline" }, { 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 "[4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzod iazepin-5-yl)phenyl]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/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12) 17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQTITSBNGSVQNZ-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 { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "295.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "295.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3" }, { 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 { 689, 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 "295.132076794" } }, count { heavy-atom 22, 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 } } }