PC-Compounds ::= { { id { id cid 58975213 }, 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 }, element { s, f, o, o, o, 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, 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, 1, 1, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 3, 4, 7, 20, 35, 28, 9, 10, 14, 16, 17, 28, 29, 55, 11, 36, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 15, 16, 17, 18, 46, 19, 21, 47, 22, 48, 23, 24, 22, 49, 50, 25, 51, 26, 52, 27, 53, 27, 54, 28, 30, 56, 57, 31, 32, 33, 58, 34, 59, 35, 60, 35, 61 }, order { double, double, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 49889, 10, -4 }, { 114348, 10, -4 }, { 59394, 10, -4 }, { 40384, 10, -4 }, { 55637, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 72101, 10, -4 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 65888, 10, -4 }, { 49424, 10, -4 }, { 59209, 10, -4 }, { 62316, 10, -4 }, { 75208, 10, -4 }, { 84993, 10, -4 }, { 91671, 10, -4 }, { 88099, 10, -4 }, { 101456, 10, -4 }, { 97884, 10, -4 }, { 104563, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 6825, 10, -3 }, { 66607, 10, -4 }, { 46112, 10, -4 }, { 40179, 10, -4 }, { 61366, 10, -4 }, { 5379, 10, -3 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 66922, 10, -4 }, { 40251, 10, -4 }, { 71954, 10, -4 }, { 45284, 10, -4 }, { 76242, 10, -4 }, { 69069, 10, -4 }, { 75002, 10, -4 }, { 89745, 10, -4 }, { 83958, 10, -4 }, { 105597, 10, -4 }, { 9981, 10, -3 } }, y { { 4551, 10, -4 }, { -53286, 10, -4 }, { 7658, 10, -4 }, { 1445, 10, -4 }, { -40913, 10, -4 }, { 39656, 10, -4 }, { 14056, 10, -4 }, { -35532, 10, -4 }, { 41718, 10, -4 }, { 47099, 10, -4 }, { 51224, 10, -4 }, { 56604, 10, -4 }, { 58667, 10, -4 }, { 30151, 10, -4 }, { 27104, 10, -4 }, { 22104, 10, -4 }, { 17104, 10, -4 }, { 32104, 10, -4 }, { 12104, 10, -4 }, { -4954, 10, -4 }, { 27104, 10, -4 }, { 17104, 10, -4 }, { -7016, 10, -4 }, { -12397, 10, -4 }, { -16521, 10, -4 }, { -21902, 10, -4 }, { -23965, 10, -4 }, { -3347, 10, -3 }, { -45037, 10, -4 }, { -47099, 10, -4 }, { -39656, 10, -4 }, { -56604, 10, -4 }, { -41718, 10, -4 }, { -58667, 10, -4 }, { -51224, 10, -4 }, { 35522, 10, -4 }, { 40845, 10, -4 }, { 50019, 10, -4 }, { 4222, 10, -3 }, { 48303, 10, -4 }, { 56103, 10, -4 }, { 62801, 10, -4 }, { 57478, 10, -4 }, { 61943, 10, -4 }, { 64419, 10, -4 }, { 22104, 10, -4 }, { 38304, 10, -4 }, { 5904, 10, -4 }, { 30204, 10, -4 }, { 14004, 10, -4 }, { -2402, 10, -4 }, { -11118, 10, -4 }, { -178, 10, -2 }, { -26517, 10, -4 }, { -30917, 10, -4 }, { -4591, 10, -3 }, { -51234, 10, -4 }, { -33763, 10, -4 }, { -61219, 10, -4 }, { -37104, 10, -4 }, { -6456, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 14, 14, 15, 15, 17, 18, 19, 20, 20, 21, 23, 24, 25, 26, 30, 30, 31, 32, 33, 34 }, aid2 { 16, 17, 15, 16, 17, 18, 19, 21, 22, 23, 24, 22, 25, 26, 27, 27, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 812, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B31004000000000000000000000000001600000003C60 C100000000005801F400001F04104000000C08C1DE0C3CC1F3C81002A80335775470C280303512 2008D8B93874D80860F2C0D5D1942508608600C8C9871888808E10000000000200002000000000 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 "N-[(4-fluorophenyl)methyl]-4-[3-(1-piperidyl)indol-1-yl]su lfonyl-benzamide" }, { 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 "N-[(4-fluorophenyl)methyl]-4-[[3-(1-piperidinyl)-1-indolyl ]sulfonyl]benzamide" }, { 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 "N-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol -1-yl)sulfonylbenzamide" }, { 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 "N-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol-1-yl)s ulfonylbenzamide" }, { 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 "N-[(4-fluorophenyl)methyl]-4-(3-piperidin-1-ylindol-1-yl)s ulfonyl-benzamide" }, { 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 "N-(4-fluorobenzyl)-4-(3-piperidinoindol-1-yl)sulfonyl-benz amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26FN3O3S/c28-22-12-8-20(9-13-22)18-29-27(32)2 1-10-14-23(15-11-21)35(33,34)31-19-26(30-16-4-1-5-17-30)24-6-2-3-7-25(24)31/h2 -3,6-15,19H,1,4-5,16-18H2,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXTQWWFLLRSBCM-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 { 51, 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 "491.16789104" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)NC C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)NC C5=CC=C(C=C5)F" }, { 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 { 798, 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 "491.16789104" } }, count { heavy-atom 35, 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 1, tautomers -1 } } }