PC-Compounds ::= { { id { id cid 70693613 }, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, element { o, o, o, o, o, o, o, n, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 38, 38, 39, 39, 40, 40, 40, 42, 42, 43, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 59, 59, 60, 60 }, aid2 { 22, 23, 25, 30, 37, 41, 61, 121, 16, 25, 34, 17, 22, 69, 20, 23, 36, 21, 37, 84, 30, 33, 46, 32, 41, 95, 43, 44, 105, 42, 110, 111, 19, 22, 62, 18, 23, 63, 28, 29, 64, 24, 65, 66, 27, 30, 67, 25, 26, 68, 31, 70, 71, 35, 72, 73, 38, 74, 75, 76, 77, 78, 79, 80, 81, 42, 82, 83, 37, 40, 85, 41, 45, 86, 87, 88, 89, 39, 43, 90, 91, 92, 49, 50, 44, 48, 47, 93, 94, 96, 97, 98, 51, 99, 100, 101, 102, 103, 104, 56, 57, 52, 106, 54, 107, 55, 108, 53, 109, 53, 112, 113, 58, 114, 58, 115, 59, 116, 60, 117, 118, 61, 119, 61, 120 }, order { double, double, double, 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, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 22, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 23, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 27, bottom 30, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 11, top 25, bottom 26, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 40, bottom 37, below 85, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 12, top 45, bottom 41, below 86, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, conformers { { x { { 68671, 10, -4 }, { 6001, 10, -3 }, { 65011, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 50351, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 78519, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 58671, 10, -4 }, { 94651, 10, -4 }, { 84947, 10, -4 }, { 80516, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 41954, 10, -4 }, { 5367, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 43784, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 57722, 10, -4 }, { 41722, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 3634, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 32216, 10, -4 }, { 26836, 10, -4 }, { 24773, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 45981, 10, -4 }, { 70791, 10, -4 }, { 84507, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 85991, 10, -4 }, { 70275, 10, -4 }, { 54641, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 59747, 10, -4 }, { 52845, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 80197, 10, -4 }, { 88932, 10, -4 }, { 89696, 10, -4 }, { 86622, 10, -4 }, { 81592, 10, -4 }, { 7441, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 77331, 10, -4 }, { 100021, 10, -4 }, { 88451, 10, -4 }, { 44075, 10, -4 }, { 36128, 10, -4 }, { 39832, 10, -4 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 108681, 10, -4 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 63788, 10, -4 }, { 88451, 10, -4 }, { 94651, 10, -4 }, { 100851, 10, -4 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 }, { 51021, 10, -4 }, { 37619, 10, -4 }, { 80622, 10, -4 }, { 108681, 10, -4 }, { 30938, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 22221, 10, -4 }, { 1888, 10, -3 }, { 80622, 10, -4 }, { 108681, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 94651, 10, -4 }, { 126002, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 } }, y { { -69, 10, -2 }, { 281, 10, -2 }, { -3056, 10, -3 }, { 81, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { -519, 10, -2 }, { -169, 10, -2 }, { 81, 10, -2 }, { 281, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { -169, 10, -2 }, { -41309, 10, -4 }, { 281, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { 14836, 10, -4 }, { -19, 10, -2 }, { 231, 10, -2 }, { -169, 10, -2 }, { -19, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { -169, 10, -2 }, { 281, 10, -2 }, { 7176, 10, -4 }, { 26162, 10, -4 }, { 131, 10, -2 }, { 131, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { -13478, 10, -4 }, { -2556, 10, -3 }, { 381, 10, -2 }, { -169, 10, -2 }, { 381, 10, -2 }, { -2659, 10, -3 }, { -319, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { -34638, 10, -4 }, { -36376, 10, -4 }, { -119, 10, -2 }, { 131, 10, -2 }, { -369, 10, -2 }, { -19912, 10, -4 }, { 431, 10, -2 }, { 431, 10, -2 }, { -39482, 10, -4 }, { -2302, 10, -3 }, { -32804, 10, -4 }, { 531, 10, -2 }, { 531, 10, -2 }, { -319, 10, -2 }, { -469, 10, -2 }, { 581, 10, -2 }, { -369, 10, -2 }, { -519, 10, -2 }, { -469, 10, -2 }, { -1, 10, 0 }, { 7274, 10, -4 }, { 16441, 10, -4 }, { -823, 10, -4 }, { -7726, 10, -4 }, { 293, 10, -2 }, { -10911, 10, -4 }, { 112, 10, -2 }, { 7023, 10, -4 }, { 13926, 10, -4 }, { -10794, 10, -4 }, { -14779, 10, -4 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { 3191, 10, -4 }, { 2427, 10, -4 }, { 11161, 10, -4 }, { 25085, 10, -4 }, { 32268, 10, -4 }, { 27238, 10, -4 }, { 14177, 10, -4 }, { 7274, 10, -4 }, { -281, 10, -2 }, { -25, 10, -1 }, { -19, 10, -2 }, { -7653, 10, -4 }, { -11357, 10, -4 }, { -19304, 10, -4 }, { 381, 10, -2 }, { 443, 10, -2 }, { 381, 10, -2 }, { -30823, 10, -4 }, { -37726, 10, -4 }, { -2, 10, 0 }, { 22023, 10, -4 }, { 28926, 10, -4 }, { -35917, 10, -4 }, { -119, 10, -2 }, { -181, 10, -2 }, { -119, 10, -2 }, { 7731, 10, -4 }, { 162, 10, -2 }, { 18469, 10, -4 }, { -47473, 10, -4 }, { -13846, 10, -4 }, { 4, 10, 0 }, { 4, 10, 0 }, { -45549, 10, -4 }, { 343, 10, -2 }, { 25, 10, -1 }, { -18879, 10, -4 }, { -3473, 10, -3 }, { 562, 10, -2 }, { 562, 10, -2 }, { -257, 10, -2 }, { -5, 10, 0 }, { 643, 10, -2 }, { -338, 10, -2 }, { -581, 10, -2 }, { -581, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 20, 21, 32, 33, 35, 35, 38, 38, 39, 39, 44, 47, 47, 48, 49, 50, 51, 52, 54, 55, 56, 57, 59, 60 }, aid2 { 43, 44, 19, 18, 27, 26, 40, 45, 39, 43, 49, 50, 44, 48, 51, 56, 57, 52, 54, 55, 53, 53, 58, 58, 59, 60, 61, 61 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 15, 10, 2 } }, { 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 8 }, { 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 6 }, { 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 11 }, { 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 '00000371F07FF8000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D2CC19E043EC6F3C99200A803357754008280203122 2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000 040000000000000000'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 "(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hy droxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,10,18-tetramethyl -1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-15-[(4-hydroxyphen yl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,10,18-tetramethyl-3-(phenylmethyl)-6-p ropan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6S,9S,12R,15S,18 S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-in dol-3-ylmethyl)-1,4,10,18-tetramethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclo octadecane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hy droxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,10,18-tetramethyl-6-propan-2- yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6S,9S,12R,15S,18S)-9-(4-azanylbutyl)-15-[(4-hydroxyphe nyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,10,18-tetramethyl-3-(phenylmethyl)-6- propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-(4-hyd roxybenzyl)-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,10,18-tetramethyl-1,4,7,1 0,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C46H60N8O7/c1-28(2)40-46(61)54(6)39(25-30-14-8-7- 9-15-30)45(60)52(4)29(3)41(56)49-36(24-31-19-21-33(55)22-20-31)42(57)50-37(26- 32-27-48-35-17-11-10-16-34(32)35)44(59)53(5)38(43(58)51-40)18-12-13-23-47/h7-1 1,14-17,19-22,27-29,36-40,48,55H,12-13,18,23-26,47H2,1-6H3,(H,49,56)(H,50,57)( H,51,58)/t29-,36-,37+,38-,39-,40-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGEQBDZLGVZTTP-ZFNCLPAISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "836.45849628" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C46H60N8O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "837.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1C)CC2= CC=CC=C2)C)C(C)C)CCCCN)C)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C (=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)C)CC3=CNC4=CC=CC=C43)CC5=CC=C( C=C5)O" }, { 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 { 21, 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 "836.45849628" } }, count { heavy-atom 61, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }