PC-Compounds ::= { { id { id cid 4034 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 4, 5, 8, 6, 7, 9, 6, 29, 30, 7, 31, 32, 33, 34, 35, 36, 10, 11, 37, 12, 38, 39, 13, 14, 15, 16, 17, 18, 19, 40, 20, 41, 21, 42, 22, 43, 23, 44, 26, 45, 24, 46, 24, 47, 25, 48, 25, 49, 27, 28, 50, 27, 51, 52, 53, 54, 55 }, order { 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, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 11, below 37, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -262, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -138, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { -219, 10, -2 }, { -462, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26 }, aid2 { 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 24, 24, 25, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 448, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07B00000400000000000000000000000000000000003C60 C1000000000000015000001C02000000000C2AC118243200830000008002204200008200002005 000888000806880860228193119420086080008888071080C00E04000200000000000800040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenyl-methyl]-4-(m-tolylmethyl)pipera zine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methy l]piperazine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methy l]piperazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methy l]piperazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenyl-methyl]-4-[(3-methylphenyl)meth yl]piperazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-chlorophenyl)-phenyl-methyl]-4-(3-methylbenzyl)piper azine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17 -15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OCJYIGYOJCODJL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.1862766" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H27ClN2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.1862766" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }