PC-Compounds ::= { { id { id cid 11387903 }, 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, 77, 78 }, element { cl, s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35, 36, 37, 37, 38, 39, 40, 40, 41, 41 }, aid2 { 42, 39, 42, 22, 75, 25, 26, 11, 38, 15, 16, 18, 17, 21, 25, 12, 26, 60, 27, 29, 34, 36, 13, 14, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 19, 22, 52, 23, 24, 53, 20, 54, 55, 21, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66, 67, 68, 28, 27, 31, 32, 33, 30, 35, 31, 32, 69, 70, 35, 71, 36, 72, 73, 74, 37, 38, 76, 39, 40, 41, 77, 42, 78 }, order { single, single, single, single, single, double, double, 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, 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, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 17, above 8, top 19, bottom 22, below 52, 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, 77, 78 }, conformers { { x { { 33532, 10, -4 }, { 51326, 10, -4 }, { 21289, 10, -4 }, { 50674, 10, -4 }, { 106953, 10, -4 }, { 7599, 10, -3 }, { 91954, 10, -4 }, { 42014, 10, -4 }, { 106953, 10, -4 }, { 86117, 10, -4 }, { 84642, 10, -4 }, { 101953, 10, -4 }, { 91954, 10, -4 }, { 106953, 10, -4 }, { 86954, 10, -4 }, { 101953, 10, -4 }, { 32879, 10, -4 }, { 86954, 10, -4 }, { 26187, 10, -4 }, { 31187, 10, -4 }, { 40969, 10, -4 }, { 308, 10, -2 }, { 91954, 10, -4 }, { 76954, 10, -4 }, { 50674, 10, -4 }, { 101953, 10, -4 }, { 91954, 10, -4 }, { 59335, 10, -4 }, { 76655, 10, -4 }, { 76655, 10, -4 }, { 86117, 10, -4 }, { 67995, 10, -4 }, { 59335, 10, -4 }, { 89224, 10, -4 }, { 67995, 10, -4 }, { 82546, 10, -4 }, { 72599, 10, -4 }, { 68547, 10, -4 }, { 58769, 10, -4 }, { 54718, 10, -4 }, { 44771, 10, -4 }, { 42675, 10, -4 }, { 98854, 10, -4 }, { 86127, 10, -4 }, { 9303, 10, -3 }, { 111703, 10, -4 }, { 111703, 10, -4 }, { 82204, 10, -4 }, { 82204, 10, -4 }, { 10778, 10, -3 }, { 100877, 10, -4 }, { 37697, 10, -4 }, { 93154, 10, -4 }, { 22039, 10, -4 }, { 21172, 10, -4 }, { 25523, 10, -4 }, { 33103, 10, -4 }, { 41617, 10, -4 }, { 47169, 10, -4 }, { 113153, 10, -4 }, { 36996, 10, -4 }, { 31662, 10, -4 }, { 97323, 10, -4 }, { 95054, 10, -4 }, { 86584, 10, -4 }, { 76954, 10, -4 }, { 70754, 10, -4 }, { 76954, 10, -4 }, { 88044, 10, -4 }, { 67995, 10, -4 }, { 53965, 10, -4 }, { 9305, 10, -3 }, { 94693, 10, -4 }, { 67995, 10, -4 }, { 2, 10, 0 }, { 69489, 10, -4 }, { 57827, 10, -4 }, { 4063, 10, -3 } }, y { { -33298, 10, -4 }, { -32334, 10, -4 }, { 18132, 10, -4 }, { 16194, 10, -4 }, { -12467, 10, -4 }, { -43595, 10, -4 }, { 30834, 10, -4 }, { 1193, 10, -4 }, { 4854, 10, -4 }, { -11854, 10, -4 }, { -3858, 10, -3 }, { 13514, 10, -4 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 22174, 10, -4 }, { 30834, 10, -4 }, { 5261, 10, -4 }, { 39495, 10, -4 }, { -2171, 10, -4 }, { -10831, 10, -4 }, { -8752, 10, -4 }, { 15042, 10, -4 }, { 48155, 10, -4 }, { 39495, 10, -4 }, { 6193, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { 1193, 10, -4 }, { -8807, 10, -4 }, { 1193, 10, -4 }, { 4241, 10, -4 }, { 6193, 10, -4 }, { -8807, 10, -4 }, { -21359, 10, -4 }, { -13806, 10, -4 }, { -28802, 10, -4 }, { -27774, 10, -4 }, { -36916, 10, -4 }, { -39012, 10, -4 }, { -48155, 10, -4 }, { -47127, 10, -4 }, { -37349, 10, -4 }, { 8145, 10, -4 }, { 11394, 10, -4 }, { 7408, 10, -4 }, { 18189, 10, -4 }, { 2616, 10, -3 }, { 2616, 10, -3 }, { 18189, 10, -4 }, { 32955, 10, -4 }, { 3694, 10, -3 }, { 9163, 10, -4 }, { 39495, 10, -4 }, { 2437, 10, -4 }, { -5815, 10, -4 }, { -13353, 10, -4 }, { -16727, 10, -4 }, { -14918, 10, -4 }, { -8752, 10, -4 }, { 4854, 10, -4 }, { 15259, 10, -4 }, { 21182, 10, -4 }, { 45055, 10, -4 }, { 53524, 10, -4 }, { 51255, 10, -4 }, { 45695, 10, -4 }, { 39495, 10, -4 }, { 33295, 10, -4 }, { 10134, 10, -4 }, { 12394, 10, -4 }, { -11906, 10, -4 }, { -26238, 10, -4 }, { -18439, 10, -4 }, { -20006, 10, -4 }, { 24197, 10, -4 }, { -2241, 10, -3 }, { -53519, 10, -4 }, { -51742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 10, 10, 11, 17, 27, 28, 28, 29, 29, 30, 30, 33, 36, 37, 39, 40, 41 }, aid2 { 39, 42, 11, 38, 27, 29, 36, 22, 31, 32, 33, 30, 35, 31, 32, 35, 37, 38, 40, 41, 42 } } } } } }, 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 { 954, 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 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 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 "2021.05.07" }, value binary '00000371F07BB800440000000000000000000000000162C589003C40 0000000000005801FE00001E06140800000C2EE1DE2632C5F3DC1208AD03A57256008380A0272F 3068D8B9BE6EDA0A76FAE1D7B394718866D619F8C9C7BC99C29E08000200000200001000040000 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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[2-(hydr oxymethyl)pyrrolidine-1-carbonyl]-N-(1-isopropyl-4-piperidyl)indole-2-carboxam ide" }, { 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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[[2-( hydroxymethyl)-1-pyrrolidinyl]-oxomethyl]-N-(1-propan-2-yl-4-piperidinyl)-2-in dolecarboxamide" }, { 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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2 -(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-propan-2-ylpiperidin-4-yl) indole-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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2 -(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-propan-2-ylpiperidin-4-yl)indole- 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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5 -[2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl-N-(1-propan-2-ylpiperidin-4-yl)ind ole-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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr opyl-4-piperidyl)-5-(2-methylolpyrrolidine-1-carbonyl)indole-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/C31H36ClN5O4S/c1-19(2)35-12-9-22(10-13-35)33-30(3 9)26-15-21-14-20(31(40)36-11-3-4-24(36)18-38)5-6-25(21)37(26)17-23-16-27(41-34 -23)28-7-8-29(32)42-28/h5-8,14-16,19,22,24,38H,3-4,9-13,17-18H2,1-2H3,(H,33,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QZMGYEGYSZATBJ-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 { 47, 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 "609.2176535" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H36ClN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "610.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)N6CCCC6CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)C(=O)N6CCCC6CO" }, { 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 { 132, 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 "609.2176535" } }, count { heavy-atom 42, 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 } } }