PC-Compounds ::= { { id { id cid 53118933 }, 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 }, element { s, 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, 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, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 6, 17, 17, 22, 16, 13, 14, 16, 18, 43, 27, 28, 29, 10, 11, 12, 30, 13, 31, 32, 14, 33, 34, 15, 16, 35, 36, 37, 38, 39, 40, 41, 42, 19, 20, 44, 45, 21, 46, 23, 24, 22, 47, 48, 25, 49, 26, 50, 27, 51, 27, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 15, bottom 16, below 35, 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 }, conformers { { x { { 3, 10, 0 }, { 3809, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 2191, 10, -3 }, { 4732, 10, -3 }, { 25, 10, -1 }, { 35, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 3, 10, 0 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 2444, 10, -3 }, { 1597, 10, -3 }, { 1824, 10, -3 }, { 33291, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 16013, 10, -4 }, { 21356, 10, -4 }, { 38644, 10, -4 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 } }, y { { -39806, 10, -4 }, { -55684, 10, -4 }, { -39806, 10, -4 }, { -39806, 10, -4 }, { 194, 10, -4 }, { -29806, 10, -4 }, { 15194, 10, -4 }, { 60194, 10, -4 }, { -9806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { 194, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { 5194, 10, -4 }, { 5194, 10, -4 }, { -49806, 10, -4 }, { 20194, 10, -4 }, { -55684, 10, -4 }, { 30194, 10, -4 }, { -65194, 10, -4 }, { -65194, 10, -4 }, { 35194, 10, -4 }, { 35194, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { 50194, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { -6706, 10, -4 }, { -898, 10, -3 }, { -15882, 10, -4 }, { -15882, 10, -4 }, { -898, 10, -3 }, { 6394, 10, -4 }, { -23729, 10, -4 }, { -30632, 10, -4 }, { -30632, 10, -4 }, { -23729, 10, -4 }, { 10564, 10, -4 }, { 8294, 10, -4 }, { -175, 10, -4 }, { 18294, 10, -4 }, { 14368, 10, -4 }, { 21271, 10, -4 }, { -53768, 10, -4 }, { -7021, 10, -3 }, { -7021, 10, -3 }, { 32094, 10, -4 }, { 32094, 10, -4 }, { 48294, 10, -4 }, { 48294, 10, -4 }, { 59825, 10, -4 }, { 68294, 10, -4 }, { 70564, 10, -4 }, { 70564, 10, -4 }, { 68294, 10, -4 }, { 59825, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 17, 19, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 17, 22, 15, 19, 21, 23, 24, 22, 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 { 634, 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 6 }, { 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 7 }, { 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 '00000371E07B30006000000000000000000000000001200000003C40 0000000000000001C000001E04104000000D08C5D804B2C183C0000A8C0225525070C30190210A 10488899086488082032E09191842008609600E8C8071881000E88000000000000001000000000 000000000000000000'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-[[4-(dimethylamino)phenyl]methyl]-2-[1-(2-thienylsulfony l)-4-piperidyl]propanamide" }, { 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-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulf onyl-4-piperidinyl)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-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2 -ylsulfonylpiperidin-4-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-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulf onylpiperidin-4-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-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulf onylpiperidin-4-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-[4-(dimethylamino)benzyl]-2-[1-(2-thienylsulfonyl)-4-pip eridyl]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/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)2 3(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2, 1-3H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMSFMFYJOWHAFV-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 { 33, 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 "435.16503414" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(C)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 { 106, 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 "435.16503414" } }, count { heavy-atom 29, 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 } } }