PC-Compounds ::= { { id { id cid 11957707 }, 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 }, element { cl, o, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 40, 16, 9, 10, 16, 11, 17, 18, 16, 19, 35, 21, 23, 8, 9, 12, 10, 24, 25, 14, 26, 27, 12, 13, 28, 14, 15, 29, 17, 30, 31, 32, 33, 34, 20, 21, 22, 36, 37, 23, 38, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 36619, 10, -4 }, { 44709, 10, -4 }, { 48281, 10, -4 }, { 12036, 10, -4 }, { 61173, 10, -4 }, { 60708, 10, -4 }, { 38819, 10, -4 }, { 48281, 10, -4 }, { 38819, 10, -4 }, { 54117, 10, -4 }, { 21498, 10, -4 }, { 30158, 10, -4 }, { 21498, 10, -4 }, { 30158, 10, -4 }, { 12036, 10, -4 }, { 51388, 10, -4 }, { 62, 10, -2 }, { 8929, 10, -4 }, { 64279, 10, -4 }, { 74064, 10, -4 }, { 57601, 10, -4 }, { 77171, 10, -4 }, { 70492, 10, -4 }, { 45771, 10, -4 }, { 53655, 10, -4 }, { 58726, 10, -4 }, { 58726, 10, -4 }, { 30158, 10, -4 }, { 30158, 10, -4 }, { 1011, 10, -3 }, { 0, 10, 0 }, { 3036, 10, -4 }, { 7003, 10, -4 }, { 14823, 10, -4 }, { 65313, 10, -4 }, { 78205, 10, -4 }, { 51534, 10, -4 }, { 83238, 10, -4 }, { 72419, 10, -4 }, { 46619, 10, -4 } }, y { { 0, 10, 0 }, { 73394, 10, -4 }, { 56446, 10, -4 }, { 40351, 10, -4 }, { 68013, 10, -4 }, { 94466, 10, -4 }, { 43398, 10, -4 }, { 40351, 10, -4 }, { 53398, 10, -4 }, { 48398, 10, -4 }, { 43398, 10, -4 }, { 38398, 10, -4 }, { 53398, 10, -4 }, { 58398, 10, -4 }, { 56446, 10, -4 }, { 65951, 10, -4 }, { 48398, 10, -4 }, { 30846, 10, -4 }, { 77518, 10, -4 }, { 7958, 10, -3 }, { 84961, 10, -4 }, { 89086, 10, -4 }, { 96529, 10, -4 }, { 34682, 10, -4 }, { 37259, 10, -4 }, { 44251, 10, -4 }, { 52546, 10, -4 }, { 32198, 10, -4 }, { 64598, 10, -4 }, { 62339, 10, -4 }, { 48398, 10, -4 }, { 32772, 10, -4 }, { 24953, 10, -4 }, { 2892, 10, -3 }, { 63398, 10, -4 }, { 74966, 10, -4 }, { 83683, 10, -4 }, { 90364, 10, -4 }, { 102422, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 9, 11, 11, 13, 13, 15, 19, 19, 20, 22 }, aid2 { 11, 17, 21, 23, 9, 12, 14, 12, 13, 14, 15, 17, 20, 21, 22, 23 } } } } } }, 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 { 429, 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 2 }, { 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 '00000371E07BA000040000000000000000000000000162C000003C40 0000000000005801FC00001E00100000000C08C11E043FC0F3CC1000A803346754008280203112 2008D8203874988860E2C09191942008689602C8C8271080C00E40008040000200008001008000 040000000000000000'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 "1-methyl-N-(3-pyridyl)-6,7-dihydropyrrolo[2,3-f]indole-5-c arboxamide;hydrochloride" }, { 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 "1-methyl-N-(3-pyridinyl)-6,7-dihydropyrrolo[2,3-f]indole-5 -carboxamide;hydrochloride" }, { 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 "1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]in dole-5-carboxamide;hydrochloride" }, { 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 "1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]indole-5- carboxamide;hydrochloride" }, { 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 "1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]indole-5- carboxamide;hydrochloride" }, { 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 "1-methyl-N-(3-pyridyl)-6,7-dihydropyrrol[2,3-f]indole-5-ca rboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N4O.ClH/c1-20-7-4-12-10-16-13(9-15(12)20)5- 8-21(16)17(22)19-14-3-2-6-18-11-14;/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VGEMBOFBPSNOIO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.1090889" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H17ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21.Cl" }, { 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 { 502, 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 "328.1090889" } }, 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 2, tautomers 2 } } }