PC-Compounds ::= { { id { id cid 60193575 }, 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 }, element { o, o, o, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 55, 22, 27, 30, 9, 10, 14, 12, 18, 22, 17, 20, 24, 22, 28, 54, 9, 10, 12, 13, 32, 33, 34, 35, 14, 15, 16, 36, 37, 38, 17, 19, 39, 40, 16, 41, 42, 43, 44, 18, 21, 45, 20, 23, 25, 46, 47, 26, 48, 49, 50, 51, 27, 52, 27, 53, 29, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 45, parity clockwise, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 86286, 10, -4 }, { 91286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 124587, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 82891, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 81537, 10, -4 }, { 91036, 10, -4 }, { 97112, 10, -4 }, { 92363, 10, -4 }, { 77995, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 111942, 10, -4 }, { 119912, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 127687, 10, -4 }, { 129957, 10, -4 }, { 121487, 10, -4 } }, y { { 33301, 10, -4 }, { 28301, 10, -4 }, { -3035, 10, -4 }, { -15841, 10, -4 }, { 13301, 10, -4 }, { 16348, 10, -4 }, { 13301, 10, -4 }, { -1699, 10, -4 }, { -877, 10, -3 }, { -877, 10, -3 }, { -30841, 10, -4 }, { 3301, 10, -4 }, { 3301, 10, -4 }, { -25841, 10, -4 }, { -39501, 10, -4 }, { -30841, 10, -4 }, { 13301, 10, -4 }, { 18301, 10, -4 }, { 254, 10, -4 }, { 8301, 10, -4 }, { 28301, 10, -4 }, { 18301, 10, -4 }, { -9266, 10, -4 }, { 25854, 10, -4 }, { 7387, 10, -4 }, { -10419, 10, -4 }, { -2036, 10, -4 }, { 18301, 10, -4 }, { 13301, 10, -4 }, { -12151, 10, -4 }, { 18301, 10, -4 }, { -4386, 10, -4 }, { -13154, 10, -4 }, { -13154, 10, -4 }, { -4386, 10, -4 }, { -24852, 10, -4 }, { -2525, 10, -4 }, { 4378, 10, -4 }, { -24764, 10, -4 }, { -31667, 10, -4 }, { -43486, 10, -4 }, { -43486, 10, -4 }, { -32962, 10, -4 }, { -24735, 10, -4 }, { 21401, 10, -4 }, { 27225, 10, -4 }, { 34127, 10, -4 }, { -14242, 10, -4 }, { 2778, 10, -3 }, { 31747, 10, -4 }, { 23928, 10, -4 }, { 12448, 10, -4 }, { -1609, 10, -3 }, { 7101, 10, -4 }, { 39501, 10, -4 }, { 23051, 10, -4 }, { 23051, 10, -4 }, { 8552, 10, -4 }, { 8552, 10, -4 }, { -9602, 10, -4 }, { -17803, 10, -4 }, { -14699, 10, -4 }, { 12932, 10, -4 }, { 21401, 10, -4 }, { 23671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 13, 13, 18, 19, 19, 20, 23, 25, 26 }, aid2 { 17, 20, 17, 19, 21, 20, 23, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 665, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 '00000371F07BB0000000000000000000000018005801600000003C40 0000000000005801F000001E00100800000F2CE19E0633C6F3CC1600A803246254008288202122 2008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400 040000000000000000'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 "(1S)-1 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3- dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 "(1S)-1 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1, 3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide" }, { 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 "(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)- 7-methoxy-9-methyl-N-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apo s;-azetidine]-2-carboxamide" }, { 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 "(1S)-1 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propylspiro[1,3-d ihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 "(1S)-1 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3- dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 "(1S)-1 '-(cyclopropylmethyl)-7-methoxy-9-methyl-1-methylol-N-propyl-spiro[1,3-dihydro -beta-carboline-4,3'-azetidine]-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H34N4O3/c1-4-9-25-23(30)28-15-24(13-27(14-24)1 1-16-5-6-16)21-18-8-7-17(31-3)10-19(18)26(2)22(21)20(28)12-29/h7-8,10,16,20,29 H,4-6,9,11-15H2,1-3H3,(H,25,30)/t20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PUKRFCORAGAWOD-HXUWFJFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "426.26309096" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H34N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)N1CC2(CN(C2)CC3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)N1CC2(CN(C2)CC3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5) OC)C" }, { 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 { 7, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.26309096" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }