PC-Compounds ::= { { id { id cid 60159989 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 18, 11, 8, 9, 12, 22, 25, 6, 7, 10, 11, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 15, 16, 17, 19, 20, 42, 21, 43, 22, 24, 26, 45, 46, 25, 44, 23, 47, 23, 48, 27, 49, 28, 50, 51, 52, 53, 54, 29, 55, 29, 56, 57 }, order { single, single, double, 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, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 72641, 10, -4 }, { 87641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 82641, 10, -4 }, { 77641, 10, -4 }, { 4666, 10, -3 }, { 87641, 10, -4 }, { 4666, 10, -3 }, { 82641, 10, -4 }, { 97641, 10, -4 }, { 38, 10, -1 }, { 77641, 10, -4 }, { 55321, 10, -4 }, { 87641, 10, -4 }, { 102641, 10, -4 }, { 38, 10, -1 }, { 97641, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 88467, 10, -4 }, { 81564, 10, -4 }, { 4454, 10, -3 }, { 40555, 10, -4 }, { 76441, 10, -4 }, { 100741, 10, -4 }, { 6069, 10, -3 }, { 82391, 10, -4 }, { 82391, 10, -4 }, { 84541, 10, -4 }, { 108841, 10, -4 }, { 100741, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 67272, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 22673, 10, -4 }, { 14013, 10, -4 }, { -4647, 10, -4 }, { -39647, 10, -4 }, { 5353, 10, -4 }, { -4647, 10, -4 }, { 10353, 10, -4 }, { -9647, 10, -4 }, { 5353, 10, -4 }, { 5353, 10, -4 }, { 14013, 10, -4 }, { -9647, 10, -4 }, { -3307, 10, -4 }, { -19647, 10, -4 }, { -11968, 10, -4 }, { -3307, 10, -4 }, { -24647, 10, -4 }, { 31334, 10, -4 }, { -24647, 10, -4 }, { -20628, 10, -4 }, { -11968, 10, -4 }, { -34647, 10, -4 }, { -20628, 10, -4 }, { -19301, 10, -4 }, { -34647, 10, -4 }, { 39994, 10, -4 }, { -39994, 10, -4 }, { -24439, 10, -4 }, { -34855, 10, -4 }, { -10473, 10, -4 }, { -3571, 10, -4 }, { 15102, 10, -4 }, { 15102, 10, -4 }, { -14397, 10, -4 }, { -14397, 10, -4 }, { 11179, 10, -4 }, { 4276, 10, -4 }, { 7473, 10, -4 }, { 11459, 10, -4 }, { -3821, 10, -4 }, { -10724, 10, -4 }, { -11968, 10, -4 }, { 2062, 10, -4 }, { -21547, 10, -4 }, { 27348, 10, -4 }, { 35319, 10, -4 }, { -25997, 10, -4 }, { -11968, 10, -4 }, { -25997, 10, -4 }, { -13101, 10, -4 }, { -37747, 10, -4 }, { 43094, 10, -4 }, { 45363, 10, -4 }, { 36894, 10, -4 }, { -46193, 10, -4 }, { -21318, 10, -4 }, { -37976, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 13, 14, 14, 15, 16, 17, 17, 19, 20, 21, 22, 24, 27, 28 }, aid2 { 22, 25, 15, 16, 17, 19, 20, 21, 22, 24, 25, 23, 23, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 523, 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 4 }, { 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 0 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003C78 81000000000000B1F400001E00000000000E08E19E063EC8F3081400A80334F74C008280203102 2008D8213864980820F2C09191862008648000C8C807BCC8E08F80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-benzyl-1-(4-quinolylmethyl)piperidine-4-carboxylate" }, { 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-(phenylmethyl)-1-(4-quinolinylmethyl)-4-piperidinecarbox ylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-benzyl-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-benzyl-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-(phenylmethyl)-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-benzyl-1-(4-quinolylmethyl)isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)13 -16-27(17-14-25)19-21-12-15-26-23-11-7-6-10-22(21)23/h3-12,15H,2,13-14,16-19H2 ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WFGZBJLAXPVQOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "388.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=NC3=CC=CC=C23)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=NC3=CC=CC=C23)CC4=CC=CC=C4" }, { 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 { 424, 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 "388.215078140" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }