PC-Compounds ::= { { id { id cid 24793603 }, 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 }, element { cl, cl, s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 17, 20, 21, 26, 8, 10, 11, 8, 12, 9, 21, 41, 21, 25, 9, 14, 35, 12, 15, 13, 36, 37, 16, 18, 19, 38, 39, 40, 17, 42, 20, 43, 20, 22, 44, 23, 45, 24, 46, 24, 47, 28, 26, 27, 48, 29, 30, 49, 50, 51, 32, 52, 33, 53, 32, 33, 34, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 14, below 35, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 92157, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 92157, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 51871, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 42086, 10, -4 }, { 54978, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 35408, 10, -4 }, { 48299, 10, -4 }, { 38514, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 109758, 10, -4 }, { 31836, 10, -4 }, { 108712, 10, -4 }, { 118893, 10, -4 }, { 125938, 10, -4 }, { 116803, 10, -4 }, { 126983, 10, -4 }, { 134028, 10, -4 }, { 77479, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 81648, 10, -4 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 4016, 10, -3 }, { 61044, 10, -4 }, { 29341, 10, -4 }, { 50225, 10, -4 }, { 106683, 10, -4 }, { 3645, 10, -3 }, { 27695, 10, -4 }, { 27221, 10, -4 }, { 103048, 10, -4 }, { 119541, 10, -4 }, { 116154, 10, -4 }, { 132647, 10, -4 }, { 137672, 10, -4 }, { 139044, 10, -4 }, { 130384, 10, -4 } }, y { { -5287, 10, -4 }, { -25287, 10, -4 }, { -32038, 10, -4 }, { -724, 10, -3 }, { -23334, 10, -4 }, { -23947, 10, -4 }, { -15857, 10, -4 }, { -15287, 10, -4 }, { -15287, 10, -4 }, { -10287, 10, -4 }, { 2265, 10, -4 }, { -20287, 10, -4 }, { 9708, 10, -4 }, { -6627, 10, -4 }, { -5287, 10, -4 }, { -25287, 10, -4 }, { -10287, 10, -4 }, { 7646, 10, -4 }, { 19214, 10, -4 }, { -20287, 10, -4 }, { -23947, 10, -4 }, { 15089, 10, -4 }, { 26657, 10, -4 }, { 24594, 10, -4 }, { -18947, 10, -4 }, { -28947, 10, -4 }, { -1307, 10, -3 }, { 32038, 10, -4 }, { -3124, 10, -4 }, { -17137, 10, -4 }, { -1314, 10, -4 }, { 2754, 10, -4 }, { -11259, 10, -4 }, { 4564, 10, -4 }, { -15287, 10, -4 }, { -655, 10, -4 }, { 7144, 10, -4 }, { -9727, 10, -4 }, { -1257, 10, -4 }, { -3527, 10, -4 }, { -29317, 10, -4 }, { 913, 10, -4 }, { -31487, 10, -4 }, { 1753, 10, -4 }, { 20492, 10, -4 }, { 13811, 10, -4 }, { 3255, 10, -3 }, { -32592, 10, -4 }, { 36178, 10, -4 }, { 36652, 10, -4 }, { 27897, 10, -4 }, { -602, 10, -4 }, { -23303, 10, -4 }, { 892, 10, -3 }, { -13781, 10, -4 }, { -452, 10, -4 }, { 8208, 10, -4 }, { 958, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 9, 10, 10, 12, 13, 13, 15, 16, 17, 18, 19, 22, 23, 25, 27, 27, 29, 30, 31, 31 }, aid2 { 21, 26, 8, 10, 8, 12, 21, 25, 14, 12, 15, 16, 18, 19, 17, 20, 20, 22, 23, 24, 24, 26, 29, 30, 32, 33, 32, 33 } } } } } }, 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 { 655, 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 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 6 }, { 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 '00000371E07B8000460000000000000000000000000162C000003060 C000000000005801FC00001C06100000000C2AC55F24B3D1B7CC1008A4032662640082F0AD611F B909DAF43876988868A2E19B91942008689002C8C8271080C00E40004000020000248000800004 000048000000000000'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-[1-[5,6-dichloro-1-(p-tolylmethyl)benzimidazol-2-yl]ethy l]-4-(p-tolyl)thiazol-2-amine" }, { 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-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]-2-benzimidaz olyl]ethyl]-4-(4-methylphenyl)-2-thiazolamine" }, { 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-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzim idazol-2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine" }, { 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-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol- 2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine" }, { 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-[1-[5,6-bis(chloranyl)-1-[(4-methylphenyl)methyl]benzimi dazol-2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine" }, { 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 "1-[5,6-dichloro-1-(4-methylbenzyl)benzimidazol-2-yl]ethyl- [4-(p-tolyl)thiazol-2-yl]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/C27H24Cl2N4S/c1-16-4-8-19(9-5-16)14-33-25-13-22(2 9)21(28)12-23(25)31-26(33)18(3)30-27-32-24(15-34-27)20-10-6-17(2)7-11-20/h4-13 ,15,18H,14H2,1-3H3,(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IVLYTCLGHVRWSZ-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 { 8, 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 "506.1098733" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H24Cl2N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.5" }, { 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)CN2C3=CC(=C(C=C3N=C2C(C)NC4=NC(=CS4)C5=CC=C( C=C5)C)Cl)Cl" }, { 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)CN2C3=CC(=C(C=C3N=C2C(C)NC4=NC(=CS4)C5=CC=C( C=C5)C)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 71, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.1098733" } }, count { heavy-atom 34, 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 } } }