PC-Compounds ::= { { id { id cid 70335576 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 22, 11, 23, 57, 8, 58, 59, 22, 25, 62, 27, 29, 7, 9, 10, 30, 8, 31, 32, 13, 22, 11, 33, 34, 14, 35, 36, 15, 37, 16, 17, 18, 38, 16, 39, 40, 15, 41, 42, 43, 44, 45, 46, 19, 47, 48, 20, 49, 50, 21, 51, 52, 21, 53, 54, 55, 56, 24, 60, 61, 26, 27, 63, 64, 65, 28, 66, 67, 29, 68, 69 }, order { double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 15, below 37, 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 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 66962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 91962, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 86962, 10, -4 }, { 86962, 10, -4 }, { 101962, 10, -4 }, { 91962, 10, -4 }, { 106962, 10, -4 }, { 101962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 54641, 10, -4 }, { 95062, 10, -4 }, { 71135, 10, -4 }, { 78038, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 92788, 10, -4 }, { 85885, 10, -4 }, { 82212, 10, -4 }, { 82212, 10, -4 }, { 107788, 10, -4 }, { 100885, 10, -4 }, { 86135, 10, -4 }, { 93038, 10, -4 }, { 111711, 10, -4 }, { 111711, 10, -4 }, { 100885, 10, -4 }, { 107788, 10, -4 }, { 40611, 10, -4 }, { 60762, 10, -4 }, { 70062, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 75252, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 225, 10, -2 }, { -125, 10, -2 }, { 3116, 10, -3 }, { 375, 10, -2 }, { -425, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 5179, 10, -4 }, { 1384, 10, -3 }, { -75, 10, -2 }, { -125, 10, -2 }, { 1384, 10, -3 }, { -3481, 10, -4 }, { 5179, 10, -4 }, { -12141, 10, -4 }, { -3481, 10, -4 }, { -12141, 10, -4 }, { 275, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { 106, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -137, 10, -2 }, { 10549, 10, -4 }, { 11719, 10, -4 }, { 7734, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { 1596, 10, -3 }, { 19946, 10, -4 }, { 505, 10, -4 }, { -7466, 10, -4 }, { 73, 10, -2 }, { 11285, 10, -4 }, { -14262, 10, -4 }, { -18247, 10, -4 }, { -7466, 10, -4 }, { 505, 10, -4 }, { -18247, 10, -4 }, { -14262, 10, -4 }, { -94, 10, -2 }, { 3116, 10, -3 }, { 3653, 10, -3 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { 406, 10, -2 }, { 37131, 10, -4 }, { 456, 10, -2 }, { 47869, 10, -4 }, { -163, 10, -2 }, { -406, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 11, 24, 24, 26, 28 }, aid2 { 27, 29, 7, 3, 2, 26, 27, 28, 29 } } } } } }, 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 { 493, 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 4 }, { 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 3 }, { 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 9 }, { 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 '00000371F07BA0000000000000000000000000000000000000003C60 80000000000000018000001E00100000000DA8C19A043E8092C81000A802317754008280203102 2008D8A1B864980860F2C0D191942008609200C8C8071888C08E00000000000000000000008000 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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridy lmethylamino)cyclohexyl]methyl]butanamide" }, { 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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridi nylmethylamino)cyclohexyl]methyl]butanamide" }, { 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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1 S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]methyl]butanamide" }, { 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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin- 3-ylmethylamino)cyclohexyl]methyl]butanamide" }, { 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 "(2R)-2-azanyl-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin -3-ylmethylamino)cyclohexyl]methyl]butanamide" }, { 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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridy lmethylamino)cyclohexyl]methyl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H40N4O/c1-26-23(29)24(25,13-12-19-7-3-2-4-8-19 )16-20-9-5-11-22(15-20)28-18-21-10-6-14-27-17-21/h6,10,14,17,19-20,22,28H,2-5, 7-9,11-13,15-16,18,25H2,1H3,(H,26,29)/t20-,22+,24+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ASGYZEQYZSLUMM-BGWNEDDSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.32021191" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H40N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C(CCC1CCCCC1)(CC2CCCC(C2)NCC3=CN=CC=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)[C@@](CCC1CCCCC1)(C[C@H]2CCC[C@H](C2)NCC3=CN=CC=C3)N" }, { 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 { 8, 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 "400.32021191" } }, count { heavy-atom 29, 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 } } }