PC-Compounds ::= { { id { id cid 60468988 }, 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 }, element { s, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 5, 13, 24, 8, 9, 10, 11, 12, 24, 25, 54, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 21, 24, 39, 20, 22, 15, 16, 20, 17, 23, 18, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 48, 49, 50, 51, 23, 52, 53, 26, 27, 28, 55, 29, 56, 30, 57, 30, 58, 59 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 21, bottom 24, below 39, 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 }, conformers { { x { { 97942, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 132862, 10, -4 }, { 132862, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 68671, 10, -4 }, { 128816, 10, -4 }, { 136799, 10, -4 }, { 136799, 10, -4 }, { 128816, 10, -4 }, { 144014, 10, -4 }, { 148032, 10, -4 }, { 148032, 10, -4 }, { 144014, 10, -4 }, { 115263, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 4827, 10, -4 }, { 13487, 10, -4 }, { -3834, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -10173, 10, -4 }, { -15173, 10, -4 }, { 4827, 10, -4 }, { -10173, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { -15173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { 4827, 10, -4 }, { -25173, 10, -4 }, { 19827, 10, -4 }, { 24827, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { -15173, 10, -4 }, { -173, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { -173, 10, -4 }, { 9576, 10, -4 }, { 9576, 10, -4 }, { -15999, 10, -4 }, { -9097, 10, -4 }, { 5653, 10, -4 }, { -125, 10, -3 }, { -19923, 10, -4 }, { -19923, 10, -4 }, { -18273, 10, -4 }, { -218, 10, -4 }, { -31, 10, -3 }, { 29964, 10, -4 }, { 29871, 10, -4 }, { 3782, 10, -4 }, { 1068, 10, -3 }, { 18974, 10, -4 }, { 25872, 10, -4 }, { -1373, 10, -4 }, { -25173, 10, -4 }, { -31373, 10, -4 }, { -25173, 10, -4 }, { 22927, 10, -4 }, { 31027, 10, -4 }, { -21373, 10, -4 }, { -21373, 10, -4 }, { 2927, 10, -4 }, { -13273, 10, -4 }, { 11027, 10, -4 }, { 2927, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 13, 14, 14, 15, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 21, 20, 22, 15, 20, 23, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 678, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 C1000000000000C14000001E04104000000C28C1D80432C183C00002880225525070C200102102 00088819886488086022C091B1942008609400C8C8071080800E90000080001000002000010000 200000000000000000'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 "N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazin-1-yl)propanam 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 "N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)- 1-piperazinyl]propanamide" }, { 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 "N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsul fonyl)piperazin-1-yl]propanamide" }, { 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 "N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)p iperazin-1-yl]propanamide" }, { 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 "N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)p iperazin-1-yl]propanamide" }, { 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 "N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazino)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N3O3S/c1-18(23(27)24-21-9-3-2-4-10-21)25-13 -15-26(16-14-25)30(28,29)22-12-11-19-7-5-6-8-20(19)17-22/h2-4,9-12,17-18H,5-8, 13-16H2,1H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PSORDDMTDGAPEU-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 { 36, 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 "427.19296297" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.6" }, { 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(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3" }, { 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(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3" }, { 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 { 781, 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 "427.19296297" } }, count { heavy-atom 30, 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 } } }