PC-Compounds ::= { { id { id cid 44330511 }, 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 }, element { p, f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 37, 39, 39, 39 }, aid2 { 7, 8, 9, 38, 38, 38, 27, 28, 34, 78, 79, 21, 22, 27, 23, 28, 66, 29, 34, 70, 14, 15, 16, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 19, 47, 48, 19, 49, 50, 51, 52, 21, 53, 54, 55, 56, 24, 57, 58, 25, 27, 59, 26, 60, 61, 26, 62, 63, 64, 65, 29, 30, 67, 31, 68, 69, 32, 33, 36, 71, 37, 72, 39, 36, 37, 38, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, double, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 11, top 25, bottom 27, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 12, top 30, bottom 28, below 67, parity counterclockwise, 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 }, conformers { { x { { 33966, 10, -4 }, { 4149, 10, -3 }, { 45941, 10, -4 }, { 106367, 10, -4 }, { 106065, 10, -4 }, { 103118, 10, -4 }, { 24217, 10, -4 }, { 31741, 10, -4 }, { 36192, 10, -4 }, { 123195, 10, -4 }, { 102211, 10, -4 }, { 86567, 10, -4 }, { 140516, 10, -4 }, { 140516, 10, -4 }, { 149176, 10, -4 }, { 131856, 10, -4 }, { 149176, 10, -4 }, { 157836, 10, -4 }, { 157836, 10, -4 }, { 131856, 10, -4 }, { 123195, 10, -4 }, { 132205, 10, -4 }, { 111961, 10, -4 }, { 13443, 10, -3 }, { 118195, 10, -4 }, { 128195, 10, -4 }, { 114186, 10, -4 }, { 99264, 10, -4 }, { 89514, 10, -4 }, { 82713, 10, -4 }, { 72964, 10, -4 }, { 66162, 10, -4 }, { 70016, 10, -4 }, { 93369, 10, -4 }, { 53465, 10, -4 }, { 56412, 10, -4 }, { 60267, 10, -4 }, { 43716, 10, -4 }, { 90421, 10, -4 }, { 135147, 10, -4 }, { 13441, 10, -3 }, { 138395, 10, -4 }, { 153162, 10, -4 }, { 145191, 10, -4 }, { 12575, 10, -3 }, { 129735, 10, -4 }, { 145191, 10, -4 }, { 153162, 10, -4 }, { 163942, 10, -4 }, { 159957, 10, -4 }, { 159957, 10, -4 }, { 163942, 10, -4 }, { 137962, 10, -4 }, { 133976, 10, -4 }, { 11709, 10, -3 }, { 121075, 10, -4 }, { 133585, 10, -4 }, { 138405, 10, -4 }, { 107577, 10, -4 }, { 140016, 10, -4 }, { 138296, 10, -4 }, { 119575, 10, -4 }, { 112609, 10, -4 }, { 133781, 10, -4 }, { 126816, 10, -4 }, { 97994, 10, -4 }, { 8347, 10, -3 }, { 80304, 10, -4 }, { 87921, 10, -4 }, { 80522, 10, -4 }, { 67989, 10, -4 }, { 74233, 10, -4 }, { 52195, 10, -4 }, { 58439, 10, -4 }, { 96346, 10, -4 }, { 88594, 10, -4 }, { 84496, 10, -4 }, { 2, 10, 0 }, { 25817, 10, -4 } }, y { { 27122, 10, -4 }, { 15147, 10, -4 }, { 34646, 10, -4 }, { -6664, 10, -4 }, { 28432, 10, -4 }, { 37987, 10, -4 }, { 29347, 10, -4 }, { 17372, 10, -4 }, { 36871, 10, -4 }, { -4768, 10, -4 }, { 11545, 10, -4 }, { 32882, 10, -4 }, { -34768, 10, -4 }, { -44768, 10, -4 }, { -29768, 10, -4 }, { -29768, 10, -4 }, { -49768, 10, -4 }, { -34768, 10, -4 }, { -44768, 10, -4 }, { -19768, 10, -4 }, { -14768, 10, -4 }, { -429, 10, -4 }, { 932, 10, -3 }, { 932, 10, -3 }, { 17138, 10, -4 }, { 17138, 10, -4 }, { -429, 10, -4 }, { 21101, 10, -4 }, { 23326, 10, -4 }, { 15996, 10, -4 }, { 18221, 10, -4 }, { 1089, 10, -3 }, { 27777, 10, -4 }, { 40212, 10, -4 }, { 22671, 10, -4 }, { 13116, 10, -4 }, { 30002, 10, -4 }, { 24896, 10, -4 }, { 49768, 10, -4 }, { -37868, 10, -4 }, { -43692, 10, -4 }, { -50594, 10, -4 }, { -25019, 10, -4 }, { -25019, 10, -4 }, { -28692, 10, -4 }, { -35594, 10, -4 }, { -54518, 10, -4 }, { -54518, 10, -4 }, { -35845, 10, -4 }, { -28942, 10, -4 }, { -50594, 10, -4 }, { -43692, 10, -4 }, { -20845, 10, -4 }, { -13942, 10, -4 }, { -13692, 10, -4 }, { -20594, 10, -4 }, { -6474, 10, -4 }, { -429, 10, -4 }, { 4936, 10, -4 }, { 663, 10, -3 }, { 14167, 10, -4 }, { 23183, 10, -4 }, { 19828, 10, -4 }, { 19828, 10, -4 }, { 23183, 10, -4 }, { 7, 10, -1 }, { 24706, 10, -4 }, { 10283, 10, -4 }, { 12632, 10, -4 }, { 34262, 10, -4 }, { 4966, 10, -4 }, { 32322, 10, -4 }, { 8571, 10, -4 }, { 35926, 10, -4 }, { 51596, 10, -4 }, { 55693, 10, -4 }, { 47941, 10, -4 }, { 24802, 10, -4 }, { 15545, 10, -4 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 29, 31, 31, 32, 33, 35, 35 }, aid2 { 11, 12, 32, 33, 36, 37, 36, 37 } } } } } }, 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 { 887, 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 8 }, { 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 4 }, { 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 11 }, { 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 '00000371F07B39820000000000000000000000000000000000003060 00000580000000010000001F08100820000D28C19814320083C000108842215210800200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-ox o-azepan-3-yl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid" }, { 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 "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-ox o-3-azepanyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohex ylpropyl)-2-oxoazepan-3-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphoni c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-ox oazepan-3-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-ox idanylidene-azepan-3-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)me thyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-ke to-azepan-3-yl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H40F2N3O6P/c1-19(33)30-24(18-21-12-14-22(15-13 -21)27(28,29)39(36,37)38)25(34)31-23-11-5-6-16-32(26(23)35)17-7-10-20-8-3-2-4- 9-20/h12-15,20,23-24H,2-11,16-18H2,1H3,(H,30,33)(H,31,34)(H2,36,37,38)/t23-,24 -/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FFADFKAUBUZNPR-ZEQRLZLVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "571.26227933" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H40F2N3O6P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O )CCCC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2C CCCN(C2=O)CCCC3CCCCC3" }, { 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 { 136, 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 "571.26227933" } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }