PC-Compounds ::= { { id { id cid 60586796 }, 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, 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, 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, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 4, 5, 6, 19, 31, 14, 9, 12, 14, 15, 16, 13, 20, 48, 10, 14, 32, 11, 33, 34, 12, 35, 36, 37, 38, 17, 18, 39, 17, 40, 41, 18, 42, 43, 44, 45, 46, 47, 21, 22, 23, 24, 25, 49, 26, 50, 28, 51, 29, 52, 27, 53, 27, 54, 30, 31, 55, 31, 56, 57, 58, 59 }, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 32, parity clockwise, 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 { { 46765, 10, -4 }, { 8368, 10, -3 }, { 577, 10, -2 }, { 54197, 10, -4 }, { 53456, 10, -4 }, { 39334, 10, -4 }, { 49039, 10, -4 }, { 49039, 10, -4 }, { 40379, 10, -4 }, { 31244, 10, -4 }, { 24552, 10, -4 }, { 29552, 10, -4 }, { 49039, 10, -4 }, { 49039, 10, -4 }, { 40379, 10, -4 }, { 577, 10, -2 }, { 40379, 10, -4 }, { 577, 10, -2 }, { 40074, 10, -4 }, { 577, 10, -2 }, { 43164, 10, -4 }, { 30292, 10, -4 }, { 577, 10, -2 }, { 6636, 10, -3 }, { 36473, 10, -4 }, { 23601, 10, -4 }, { 26691, 10, -4 }, { 6636, 10, -3 }, { 7502, 10, -3 }, { 2, 10, 0 }, { 7502, 10, -3 }, { 45579, 10, -4 }, { 34344, 10, -4 }, { 26228, 10, -4 }, { 20404, 10, -4 }, { 19536, 10, -4 }, { 23888, 10, -4 }, { 31468, 10, -4 }, { 54409, 10, -4 }, { 34273, 10, -4 }, { 38258, 10, -4 }, { 5982, 10, -3 }, { 63805, 10, -4 }, { 38258, 10, -4 }, { 34273, 10, -4 }, { 63805, 10, -4 }, { 5982, 10, -3 }, { 4367, 10, -3 }, { 49229, 10, -4 }, { 28376, 10, -4 }, { 5233, 10, -3 }, { 6636, 10, -3 }, { 38389, 10, -4 }, { 17537, 10, -4 }, { 6636, 10, -3 }, { 80389, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 }, { 24608, 10, -4 } }, y { { -25955, 10, -4 }, { 55681, 10, -4 }, { -9319, 10, -4 }, { -32647, 10, -4 }, { -18524, 10, -4 }, { -19264, 10, -4 }, { 5681, 10, -4 }, { 35681, 10, -4 }, { -9319, 10, -4 }, { -5251, 10, -4 }, { -12683, 10, -4 }, { -21343, 10, -4 }, { 25681, 10, -4 }, { -4319, 10, -4 }, { 10681, 10, -4 }, { 10681, 10, -4 }, { 20681, 10, -4 }, { 20681, 10, -4 }, { -33387, 10, -4 }, { 40681, 10, -4 }, { -42897, 10, -4 }, { -31308, 10, -4 }, { 50681, 10, -4 }, { 35681, 10, -4 }, { -50329, 10, -4 }, { -38739, 10, -4 }, { -4825, 10, -3 }, { 55681, 10, -4 }, { 40681, 10, -4 }, { -55681, 10, -4 }, { 50681, 10, -4 }, { -12696, 10, -4 }, { 118, 10, -4 }, { -1607, 10, -4 }, { -8075, 10, -4 }, { -16327, 10, -4 }, { -23865, 10, -4 }, { -2724, 10, -3 }, { 28781, 10, -4 }, { 11758, 10, -4 }, { 4855, 10, -4 }, { 4855, 10, -4 }, { 11758, 10, -4 }, { 26507, 10, -4 }, { 19604, 10, -4 }, { 19604, 10, -4 }, { 26507, 10, -4 }, { 38781, 10, -4 }, { -44186, 10, -4 }, { -25411, 10, -4 }, { 53781, 10, -4 }, { 29481, 10, -4 }, { -56225, 10, -4 }, { -3745, 10, -3 }, { 61881, 10, -4 }, { 37581, 10, -4 }, { -51532, 10, -4 }, { -60289, 10, -4 }, { -5983, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 14, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 31, 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 { 704, 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 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 '00000371E07B31004000000000000000000000000001600000003C60 80000000000000014000001F04104000000C28C1D80C32C183C00002880225525070C200102102 00088899886488086032C0D1B1942008609600C8C8071881000E10000000000000002000000000 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 "[4-(4-fluoroanilino)-1-piperidyl]-[(2S)-1-(p-tolylsulfonyl )pyrrolidin-2-yl]methanone" }, { 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 "[4-(4-fluoroanilino)-1-piperidinyl]-[(2S)-1-(4-methylpheny l)sulfonyl-2-pyrrolidinyl]methanone" }, { 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 "[4-(4-fluoroanilino)piperidin-1-yl]-[(2S)-1-(4-meth ylphenyl)sulfonylpyrrolidin-2-yl]methanone" }, { 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 "[4-(4-fluoroanilino)piperidin-1-yl]-[(2S)-1-(4-methylpheny l)sulfonylpyrrolidin-2-yl]methanone" }, { 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 "[4-[(4-fluorophenyl)amino]piperidin-1-yl]-[(2S)-1-(4-methy lphenyl)sulfonylpyrrolidin-2-yl]methanone" }, { 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 "[4-(4-fluoroanilino)piperidino]-[(2S)-1-tosylpyrrolidin-2- yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28FN3O3S/c1-17-4-10-21(11-5-17)31(29,30)27-14 -2-3-22(27)23(28)26-15-12-20(13-16-26)25-19-8-6-18(24)7-9-19/h4-11,20,22,25H,2 -3,12-16H2,1H3/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJYNGJPXNVLHGW-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "445.18354110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)N3CCC(CC3)NC4=CC=C(C=C4 )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)N3CCC(CC3)NC4=CC=C( C=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "445.18354110" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }