PC-Compounds ::= { { id { id cid 2965335 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 26, 6, 10, 12, 17, 47, 5, 7, 8, 9, 6, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 15, 16, 34, 35, 13, 14, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 45, 19, 46, 21, 22, 48, 20, 49, 20, 50, 23, 51, 52, 53, 24, 54, 55, 56, 25, 57, 26, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 21, bottom 22, below 48, parity any, 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 }, conformers { { x { { 22079, 10, -4 }, { 67024, 10, -4 }, { 47024, 10, -4 }, { 67024, 10, -4 }, { 58364, 10, -4 }, { 58364, 10, -4 }, { 75685, 10, -4 }, { 62024, 10, -4 }, { 72024, 10, -4 }, { 75685, 10, -4 }, { 49704, 10, -4 }, { 52024, 10, -4 }, { 49704, 10, -4 }, { 41044, 10, -4 }, { 67024, 10, -4 }, { 82024, 10, -4 }, { 37024, 10, -4 }, { 72024, 10, -4 }, { 87024, 10, -4 }, { 82024, 10, -4 }, { 32024, 10, -4 }, { 32024, 10, -4 }, { 87024, 10, -4 }, { 36092, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 56244, 10, -4 }, { 52258, 10, -4 }, { 58364, 10, -4 }, { 8179, 10, -3 }, { 77805, 10, -4 }, { 6785, 10, -3 }, { 60948, 10, -4 }, { 77805, 10, -4 }, { 8179, 10, -3 }, { 49704, 10, -4 }, { 46198, 10, -4 }, { 53101, 10, -4 }, { 43504, 10, -4 }, { 49704, 10, -4 }, { 55904, 10, -4 }, { 44144, 10, -4 }, { 35674, 10, -4 }, { 37944, 10, -4 }, { 60824, 10, -4 }, { 85124, 10, -4 }, { 50124, 10, -4 }, { 40124, 10, -4 }, { 68924, 10, -4 }, { 93224, 10, -4 }, { 26655, 10, -4 }, { 28924, 10, -4 }, { 37394, 10, -4 }, { 92394, 10, -4 }, { 90124, 10, -4 }, { 81655, 10, -4 }, { 42156, 10, -4 }, { 29308, 10, -4 }, { 14336, 10, -4 } }, y { { 21122, 10, -4 }, { -25904, 10, -4 }, { 11417, 10, -4 }, { -5904, 10, -4 }, { -10904, 10, -4 }, { -20904, 10, -4 }, { -10904, 10, -4 }, { 2756, 10, -4 }, { 2756, 10, -4 }, { -20904, 10, -4 }, { -25904, 10, -4 }, { 2756, 10, -4 }, { -35904, 10, -4 }, { -20904, 10, -4 }, { 11417, 10, -4 }, { 2756, 10, -4 }, { 11417, 10, -4 }, { 20077, 10, -4 }, { 11417, 10, -4 }, { 20077, 10, -4 }, { 2756, 10, -4 }, { 20077, 10, -4 }, { 28737, 10, -4 }, { 29212, 10, -4 }, { 35904, 10, -4 }, { 30904, 10, -4 }, { -5078, 10, -4 }, { -1198, 10, -3 }, { -27104, 10, -4 }, { -1198, 10, -3 }, { -5078, 10, -4 }, { 4877, 10, -4 }, { 8862, 10, -4 }, { -2673, 10, -3 }, { -19827, 10, -4 }, { -19704, 10, -4 }, { 636, 10, -4 }, { -3349, 10, -4 }, { -35904, 10, -4 }, { -42104, 10, -4 }, { -35904, 10, -4 }, { -15534, 10, -4 }, { -17804, 10, -4 }, { -26273, 10, -4 }, { 11417, 10, -4 }, { -2613, 10, -4 }, { 16786, 10, -4 }, { 6047, 10, -4 }, { 25446, 10, -4 }, { 11417, 10, -4 }, { 5856, 10, -4 }, { -2613, 10, -4 }, { -344, 10, -4 }, { 25637, 10, -4 }, { 34107, 10, -4 }, { 31837, 10, -4 }, { 30502, 10, -4 }, { 4207, 10, -3 }, { 33426, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 6, 9, 9, 15, 16, 17, 18, 19, 22, 24, 25 }, aid2 { 22, 26, 8, 11, 15, 16, 18, 19, 21, 20, 20, 24, 25, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 42, 10, 1 } }, { 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 3 }, { 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 1 }, { 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 7 }, { 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 '00000371F07A20004000000000000000000000000001200000003440 0000000000000001C000001E04100000000F3CE5D806B20182C004088402204200008300802008 10488898080488082022A09111862008649000A8880790D0E20FC0000000000000008000000000 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 "N-[2-[2-isopropyl-4-(p-tolyl)tetrahydropyran-4-yl]ethyl]-1 -(2-thienyl)ethanamine" }, { 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 "N-[2-[4-(4-methylphenyl)-2-propan-2-yl-4-oxanyl]ethyl]-1-t hiophen-2-ylethanamine" }, { 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 "N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]eth yl]-1-thiophen-2-ylethanamine" }, { 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 "N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]-1-t hiophen-2-ylethanamine" }, { 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 "N-[2-[4-(4-methylphenyl)-2-propan-2-yl-oxan-4-yl]ethyl]-1- thiophen-2-yl-ethanamine" }, { 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 "2-[2-isopropyl-4-(p-tolyl)tetrahydropyran-4-yl]ethyl-[1-(2 -thienyl)ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H33NOS/c1-17(2)21-16-23(12-14-25-21,20-9-7-18( 3)8-10-20)11-13-24-19(4)22-6-5-15-26-22/h5-10,15,17,19,21,24H,11-14,16H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CGUCFXKLVWDOLG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "371.22828585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H33NOS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2(CCOC(C2)C(C)C)CCNC(C)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2(CCOC(C2)C(C)C)CCNC(C)C3=CC=CS3" }, { 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 { 495, 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 "371.22828585" } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }