PC-Compounds ::= { { id { id cid 16755649 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { cl, cl, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 32, 35, 16, 25, 37, 26, 36, 40, 11, 13, 16, 12, 13, 16, 18, 19, 22, 26, 54, 12, 14, 41, 15, 42, 17, 20, 21, 23, 24, 25, 27, 22, 43, 44, 26, 45, 46, 28, 47, 29, 48, 49, 50, 30, 51, 31, 52, 33, 34, 53, 32, 55, 32, 56, 35, 57, 35, 58, 36, 59, 36, 60, 38, 39, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 14, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 15, below 42, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 83152, 10, -4 }, { 2613, 10, -3 }, { 74321, 10, -4 }, { 3732, 10, -3 }, { 105187, 10, -4 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 46551, 10, -4 }, { 82023, 10, -4 }, { 101586, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 65519, 10, -4 }, { 43763, 10, -4 }, { 72242, 10, -4 }, { 54641, 10, -4 }, { 85113, 10, -4 }, { 88714, 10, -4 }, { 61452, 10, -4 }, { 75464, 10, -4 }, { 94895, 10, -4 }, { 33818, 10, -4 }, { 4783, 10, -3 }, { 45981, 10, -4 }, { 98496, 10, -4 }, { 63301, 10, -4 }, { 67329, 10, -4 }, { 81342, 10, -4 }, { 2794, 10, -3 }, { 41953, 10, -4 }, { 77275, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 32008, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 65765, 10, -4 }, { 52456, 10, -4 }, { 84897, 10, -4 }, { 78974, 10, -4 }, { 83457, 10, -4 }, { 91037, 10, -4 }, { 55286, 10, -4 }, { 77986, 10, -4 }, { 100153, 10, -4 }, { 92572, 10, -4 }, { 31296, 10, -4 }, { 53997, 10, -4 }, { 68671, 10, -4 }, { 107651, 10, -4 }, { 64808, 10, -4 }, { 87508, 10, -4 }, { 21774, 10, -4 }, { 44474, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 } }, y { { 46374, 10, -4 }, { 46374, 10, -4 }, { -8368, 10, -4 }, { -11374, 10, -4 }, { -9292, 10, -4 }, { -41374, 10, -4 }, { 4503, 10, -4 }, { 4503, 10, -4 }, { 3492, 10, -4 }, { 765, 10, -3 }, { 14014, 10, -4 }, { 14014, 10, -4 }, { -1375, 10, -4 }, { 22104, 10, -4 }, { 22104, 10, -4 }, { 1413, 10, -4 }, { -11374, 10, -4 }, { 13003, 10, -4 }, { -3939, 10, -4 }, { 31239, 10, -4 }, { 21059, 10, -4 }, { 15082, 10, -4 }, { 21059, 10, -4 }, { 31239, 10, -4 }, { -16374, 10, -4 }, { -186, 10, -3 }, { -16374, 10, -4 }, { 3933, 10, -3 }, { 29149, 10, -4 }, { 29149, 10, -4 }, { 3933, 10, -3 }, { 38284, 10, -4 }, { -26374, 10, -4 }, { -26374, 10, -4 }, { 38284, 10, -4 }, { -31374, 10, -4 }, { -16374, 10, -4 }, { -11374, 10, -4 }, { -26374, 10, -4 }, { -46374, 10, -4 }, { 13044, 10, -4 }, { 19538, 10, -4 }, { 19199, 10, -4 }, { 13866, 10, -4 }, { -7225, 10, -4 }, { -9688, 10, -4 }, { 31888, 10, -4 }, { 15395, 10, -4 }, { 18367, 10, -4 }, { 2083, 10, -3 }, { 15395, 10, -4 }, { 31888, 10, -4 }, { -13274, 10, -4 }, { 894, 10, -3 }, { 44994, 10, -4 }, { 28501, 10, -4 }, { 28501, 10, -4 }, { 44994, 10, -4 }, { -29474, 10, -4 }, { -29474, 10, -4 }, { -10174, 10, -4 }, { -6005, 10, -4 }, { -8275, 10, -4 }, { -16744, 10, -4 }, { -26374, 10, -4 }, { -32574, 10, -4 }, { -26374, 10, -4 }, { -51744, 10, -4 }, { -49474, 10, -4 }, { -41005, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 14, 14, 15, 15, 17, 17, 20, 21, 23, 24, 25, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 14, 15, 20, 21, 23, 24, 25, 27, 28, 29, 30, 31, 33, 34, 32, 32, 35, 35, 36, 36 } } } } } }, 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 { 919, 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 5 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB8000600000000000000000000000001000000003C60 C1000000000000015000001E02100000000C3EE19826330683C00400A802237234008208012025 00098880AE0E988C67A285BB3B963828EFD61788A80790F0EE0E24000008000800004800001000 100000000000000000'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 "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-metho xy-phenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one" }, { 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 "4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan- 2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone" }, { 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 "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-meth oxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one" }, { 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 "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2 -yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one" }, { 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 "4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan- 2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one" }, { 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 "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-metho xy-phenyl)-2-imidazoline-1-carbonyl]piperazin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(2 5)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-3 3-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDUHCSBCVGXTJM-IZLXSDGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 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 "580.1644108" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H30Cl2N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "581.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C (C=C4)Cl)C5=CC=C(C=C5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCNC(=O) C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)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 { 835, 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 "580.1644108" } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }