PC-Compounds ::= { { id { id cid 44490020 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { f, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 17, 24, 25, 27, 74, 33, 13, 18, 21, 20, 23, 25, 31, 33, 75, 33, 34, 76, 11, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 19, 53, 54, 55, 20, 22, 56, 57, 58, 59, 60, 61, 62, 63, 64, 27, 28, 65, 26, 29, 26, 30, 66, 67, 68, 69, 70, 32, 71, 31, 72, 32, 73, 35, 36, 37, 77, 38, 78, 39, 79, 39, 80 }, order { single, single, single, 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, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 18, bottom 19, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 22, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 27, bottom 28, below 65, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 38459, 10, -4 }, { 68952, 10, -4 }, { 98328, 10, -4 }, { 120084, 10, -4 }, { 59502, 10, -4 }, { 56049, 10, -4 }, { 95084, 10, -4 }, { 76665, 10, -4 }, { 70099, 10, -4 }, { 39318, 10, -4 }, { 32247, 10, -4 }, { 3673, 10, -3 }, { 48978, 10, -4 }, { 22588, 10, -4 }, { 27071, 10, -4 }, { 2, 10, 0 }, { 72779, 10, -4 }, { 65708, 10, -4 }, { 82018, 10, -4 }, { 91257, 10, -4 }, { 53461, 10, -4 }, { 82018, 10, -4 }, { 105084, 10, -4 }, { 72779, 10, -4 }, { 91257, 10, -4 }, { 82018, 10, -4 }, { 110084, 10, -4 }, { 110084, 10, -4 }, { 64419, 10, -4 }, { 83537, 10, -4 }, { 75322, 10, -4 }, { 65698, 10, -4 }, { 68755, 10, -4 }, { 62189, 10, -4 }, { 63532, 10, -4 }, { 52935, 10, -4 }, { 55622, 10, -4 }, { 45025, 10, -4 }, { 46369, 10, -4 }, { 43703, 10, -4 }, { 37326, 10, -4 }, { 29627, 10, -4 }, { 37271, 10, -4 }, { 42907, 10, -4 }, { 54056, 10, -4 }, { 46358, 10, -4 }, { 22048, 10, -4 }, { 16412, 10, -4 }, { 21992, 10, -4 }, { 29691, 10, -4 }, { 14381, 10, -4 }, { 16444, 10, -4 }, { 66698, 10, -4 }, { 70787, 10, -4 }, { 63088, 10, -4 }, { 87173, 10, -4 }, { 97404, 10, -4 }, { 92066, 10, -4 }, { 47472, 10, -4 }, { 51856, 10, -4 }, { 59449, 10, -4 }, { 88218, 10, -4 }, { 82018, 10, -4 }, { 75818, 10, -4 }, { 101984, 10, -4 }, { 11116, 10, -3 }, { 104257, 10, -4 }, { 104714, 10, -4 }, { 113184, 10, -4 }, { 115453, 10, -4 }, { 58718, 10, -4 }, { 89292, 10, -4 }, { 60765, 10, -4 }, { 123184, 10, -4 }, { 82403, 10, -4 }, { 75836, 10, -4 }, { 6927, 10, -3 }, { 52102, 10, -4 }, { 56455, 10, -4 }, { 39288, 10, -4 } }, y { { -5273, 10, -3 }, { 27454, 10, -4 }, { 11145, 10, -4 }, { 36115, 10, -4 }, { -14557, 10, -4 }, { 41176, 10, -4 }, { 27454, 10, -4 }, { -1223, 10, -3 }, { -28258, 10, -4 }, { 45659, 10, -4 }, { 5273, 10, -3 }, { 36, 10, -1 }, { 48247, 10, -4 }, { 50142, 10, -4 }, { 33412, 10, -4 }, { 40483, 10, -4 }, { 36693, 10, -4 }, { 43764, 10, -4 }, { 4052, 10, -3 }, { 36693, 10, -4 }, { 31517, 10, -4 }, { 5052, 10, -3 }, { 27454, 10, -4 }, { 18216, 10, -4 }, { 18216, 10, -4 }, { 14389, 10, -4 }, { 36115, 10, -4 }, { 18794, 10, -4 }, { 12003, 10, -4 }, { 4084, 10, -4 }, { -2321, 10, -4 }, { 1665, 10, -4 }, { -18348, 10, -4 }, { -34376, 10, -4 }, { -44285, 10, -4 }, { -30584, 10, -4 }, { -50403, 10, -4 }, { -36703, 10, -4 }, { -46612, 10, -4 }, { 41275, 10, -4 }, { 56286, 10, -4 }, { 58349, 10, -4 }, { 29823, 10, -4 }, { 35459, 10, -4 }, { 51803, 10, -4 }, { 53866, 10, -4 }, { 56318, 10, -4 }, { 50682, 10, -4 }, { 29855, 10, -4 }, { 27793, 10, -4 }, { 43103, 10, -4 }, { 35404, 10, -4 }, { 35484, 10, -4 }, { 4732, 10, -3 }, { 49384, 10, -4 }, { 43965, 10, -4 }, { 37503, 10, -4 }, { 4284, 10, -3 }, { 33122, 10, -4 }, { 25528, 10, -4 }, { 29912, 10, -4 }, { 5052, 10, -3 }, { 5672, 10, -3 }, { 5052, 10, -3 }, { 22085, 10, -4 }, { 42221, 10, -4 }, { 38235, 10, -4 }, { 15694, 10, -4 }, { 13425, 10, -4 }, { 21894, 10, -4 }, { 14442, 10, -4 }, { 1778, 10, -4 }, { -209, 10, -3 }, { 41484, 10, -4 }, { -14581, 10, -4 }, { -30608, 10, -4 }, { -46636, 10, -4 }, { -24441, 10, -4 }, { -56547, 10, -4 }, { -34352, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 23, 24, 24, 26, 29, 30, 31, 34, 34, 35, 36, 37, 38 }, aid2 { 18, 22, 28, 26, 29, 30, 32, 31, 32, 35, 36, 37, 38, 39, 39 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 789, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB9000000000000000000000000000000000000003060 C0000000160000014000001F00100800000D3CE1980E33C683C006008802255250008208002522 000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCC8208E00400040000800000080008000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1 R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8- yl]-3-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2 R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]- 3-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino ]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H -1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2 R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]- 3-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-3-met hyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxaz ocin-8-yl]-3-(4-fluorophenyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1 R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8 -yl]-3-(4-fluorophenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25 (33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6 -8-22/h9-15,20-22,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LXRLVBFXBBYPLC-CJYOKPGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "540.31118396" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H41FN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4 CCCCC4)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H] 1CN(C)CC4CCCCC4)[C@H](C)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 941, 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 "540.31118396" } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }