PC-Compounds ::= { { id { id cid 70966989 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 6, 13, 14, 4, 5, 6, 18, 7, 9, 19, 8, 20, 21, 22, 23, 11, 12, 10, 24, 25, 26, 27, 28, 29, 30, 31, 15, 32, 16, 33, 34, 35, 36, 37, 38, 39, 17, 40, 17, 41 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 19, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { -35, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 38, 10, -2 }, { 112, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 } }, style { annotation { wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 7, 7, 11, 12, 15, 16 }, aid2 { 5, 9, 11, 12, 15, 16, 17, 17 } } } } } }, 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 { 197, 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 1 }, { 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 6 }, { 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 '00000371E07200000400000000000000000000000000000000003000 00000000000000010000001C02000000000D02C118243200830000008002204200000200002005 000888000802880820228193108420002080000888071080C00E84000000000000000800000000 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 "2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-pentan-1-ami ne" }, { 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 "2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-1-pentanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N- dimethylpentan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethylpentan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(1S)-1-(4-chlorophenyl)ethyl]-N,N-dimethyl-pentan-1-ami ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(1S)-1-(4-chlorophenyl)ethyl]pentyl-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H24ClN/c1-5-6-14(11-17(3)4)12(2)13-7-9-15(16)1 0-8-13/h7-10,12,14H,5-6,11H2,1-4H3/t12-,14?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VCNOAIDLKOGDRF-PUODRLBUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 49, 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 "253.1597275" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H24ClN" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.81" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(CN(C)C)C(C)C1=CC=C(C=C1)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(CN(C)C)[C@H](C)C1=CC=C(C=C1)Cl" }, { 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 { 32, 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 "253.1597275" } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }