PC-Compounds ::= { { id { id cid 55715228 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 7, 23, 23, 31, 21, 11, 16, 19, 17, 18, 21, 24, 55, 11, 12, 20, 32, 13, 14, 21, 33, 34, 35, 15, 36, 37, 17, 38, 39, 18, 40, 41, 16, 42, 43, 44, 45, 46, 47, 48, 49, 22, 50, 51, 52, 53, 54, 25, 26, 29, 27, 28, 27, 56, 28, 57, 58, 59, 30, 60, 31, 61, 62 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 11, top 12, bottom 20, below 32, 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 }, conformers { { x { { 3, 10, 0 }, { 3809, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 25, 10, -1 }, { 35, 10, -1 }, { 6135, 10, -3 }, { 35369, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 70747, 10, -4 }, { 66762, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 66762, 10, -4 }, { 70747, 10, -4 }, { 51996, 10, -4 }, { 59966, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 49781, 10, -4 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 16013, 10, -4 }, { 21356, 10, -4 }, { 38644, 10, -4 } }, y { { -44806, 10, -4 }, { -60684, 10, -4 }, { -44806, 10, -4 }, { -44806, 10, -4 }, { 194, 10, -4 }, { 45194, 10, -4 }, { -34806, 10, -4 }, { 194, 10, -4 }, { 60194, 10, -4 }, { -14806, 10, -4 }, { 55194, 10, -4 }, { 55194, 10, -4 }, { -19806, 10, -4 }, { -19806, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { -29806, 10, -4 }, { -29806, 10, -4 }, { 40194, 10, -4 }, { 70194, 10, -4 }, { -4806, 10, -4 }, { 30194, 10, -4 }, { -54806, 10, -4 }, { 10194, 10, -4 }, { 25194, 10, -4 }, { 25194, 10, -4 }, { 15194, 10, -4 }, { 15194, 10, -4 }, { -60684, 10, -4 }, { -70194, 10, -4 }, { -70194, 10, -4 }, { 63294, 10, -4 }, { -11706, 10, -4 }, { 6102, 10, -3 }, { 54118, 10, -4 }, { 54118, 10, -4 }, { 6102, 10, -3 }, { -1398, 10, -3 }, { -20882, 10, -4 }, { -20882, 10, -4 }, { -1398, 10, -3 }, { 39368, 10, -4 }, { 46271, 10, -4 }, { 35445, 10, -4 }, { 35445, 10, -4 }, { -28729, 10, -4 }, { -35632, 10, -4 }, { -35632, 10, -4 }, { -28729, 10, -4 }, { 4602, 10, -3 }, { 39118, 10, -4 }, { 70194, 10, -4 }, { 76394, 10, -4 }, { 70194, 10, -4 }, { -2906, 10, -4 }, { 28294, 10, -4 }, { 28294, 10, -4 }, { 12094, 10, -4 }, { 12094, 10, -4 }, { -58768, 10, -4 }, { -7521, 10, -3 }, { -7521, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 22, 22, 23, 24, 24, 25, 26, 29, 30 }, aid2 { 23, 31, 20, 25, 26, 29, 27, 28, 27, 28, 30, 31 } } } } } }, 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 { 695, 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 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 '00000371E07B30006000000000000000000000000001200000003C58 8000000000000001C000001E04104000000D08C5D804B2C183C0000A8C0225525070C30190210A 10488819086488082032E09191842008609400E8C8071480000E08000000000000001000000000 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-[(3-methyl-1-piperidyl)methyl]phenyl]-1-(2-thienylsul fonyl)piperidine-4-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 "N-[4-[(3-methyl-1-piperidinyl)methyl]phenyl]-1-thiophen-2- ylsulfonyl-4-piperidinecarboxamide" }, { 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-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thio phen-2-ylsulfonylpiperidine-4-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 "N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thiophen-2- ylsulfonylpiperidine-4-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 "N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-thiophen-2- ylsulfonyl-piperidine-4-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 "N-[4-[(3-methylpiperidino)methyl]phenyl]-1-(2-thienylsulfo nyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H31N3O3S2/c1-18-4-2-12-25(16-18)17-19-6-8-21(9 -7-19)24-23(27)20-10-13-26(14-11-20)31(28,29)22-5-3-15-30-22/h3,5-9,15,18,20H, 2,4,10-14,16-17H2,1H3,(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 "HSFJCGQJFGCAOI-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 { 35, 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 "461.18068421" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H31N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4" }, { 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 "461.18068421" } }, count { heavy-atom 31, 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 } } }