PC-Compounds ::= { { id { id cid 54649362 }, 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, 71, 72, 73, 74, 75, 76, 77, 78 }, element { s, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 2, 5, 14, 18, 70, 23, 9, 11, 15, 17, 23, 24, 25, 26, 27, 35, 10, 13, 39, 12, 15, 12, 40, 41, 16, 18, 42, 43, 20, 21, 22, 19, 17, 44, 23, 45, 46, 28, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 27, 58, 59, 60, 61, 62, 63, 29, 64, 31, 36, 37, 65, 32, 38, 33, 66, 67, 34, 68, 69, 38, 71, 72, 73, 74, 75, 37, 76, 77, 78 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 14, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 13, below 39, 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, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 87106, 10, -4 }, { 92106, 10, -4 }, { 87268, 10, -4 }, { 27166, 10, -4 }, { 77106, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 7127, 10, -3 }, { 61808, 10, -4 }, { 7127, 10, -3 }, { 61808, 10, -4 }, { 74376, 10, -4 }, { 92106, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 84161, 10, -4 }, { 53147, 10, -4 }, { 97106, 10, -4 }, { 100766, 10, -4 }, { 83446, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 27166, 10, -4 }, { 44487, 10, -4 }, { 27166, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 77395, 10, -4 }, { 76644, 10, -4 }, { 68759, 10, -4 }, { 68238, 10, -4 }, { 74171, 10, -4 }, { 53147, 10, -4 }, { 903, 10, -2 }, { 84367, 10, -4 }, { 102475, 10, -4 }, { 100206, 10, -4 }, { 91736, 10, -4 }, { 97666, 10, -4 }, { 106135, 10, -4 }, { 103866, 10, -4 }, { 86546, 10, -4 }, { 78076, 10, -4 }, { 80346, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 21061, 10, -4 }, { 25046, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 25046, 10, -4 }, { 21061, 10, -4 }, { 39118, 10, -4 }, { 67177, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 93335, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 42027, 10, -4 }, { 35827, 10, -4 }, { 29627, 10, -4 }, { 53147, 10, -4 }, { 67177, 10, -4 }, { 25402, 10, -4 } }, y { { 1012, 10, -4 }, { -7648, 10, -4 }, { -28108, 10, -4 }, { 6012, 10, -4 }, { 1012, 10, -4 }, { -3988, 10, -4 }, { 21012, 10, -4 }, { 41012, 10, -4 }, { -7035, 10, -4 }, { -3988, 10, -4 }, { 9059, 10, -4 }, { 6012, 10, -4 }, { -1654, 10, -3 }, { 9672, 10, -4 }, { -8988, 10, -4 }, { 11012, 10, -4 }, { 6012, 10, -4 }, { -18602, 10, -4 }, { -18988, 10, -4 }, { 18333, 10, -4 }, { 4672, 10, -4 }, { 14672, 10, -4 }, { 11012, 10, -4 }, { 26012, 10, -4 }, { 26012, 10, -4 }, { 36012, 10, -4 }, { 36012, 10, -4 }, { -23988, 10, -4 }, { -33988, 10, -4 }, { -23988, 10, -4 }, { -38988, 10, -4 }, { -48933, 10, -4 }, { -51012, 10, -4 }, { -42352, 10, -4 }, { 51012, 10, -4 }, { -38988, 10, -4 }, { -33988, 10, -4 }, { -3492, 10, -3 }, { -7997, 10, -4 }, { 12152, 10, -4 }, { 14729, 10, -4 }, { -17414, 10, -4 }, { -22737, 10, -4 }, { 17212, 10, -4 }, { -17729, 10, -4 }, { -12406, 10, -4 }, { 15233, 10, -4 }, { 23702, 10, -4 }, { 21433, 10, -4 }, { -697, 10, -4 }, { 1572, 10, -4 }, { 10042, 10, -4 }, { 20042, 10, -4 }, { 17772, 10, -4 }, { 9303, 10, -4 }, { 20186, 10, -4 }, { 27089, 10, -4 }, { 27089, 10, -4 }, { 20186, 10, -4 }, { 34936, 10, -4 }, { 41838, 10, -4 }, { 41838, 10, -4 }, { 34936, 10, -4 }, { -20888, 10, -4 }, { -20888, 10, -4 }, { -55099, 10, -4 }, { -48933, 10, -4 }, { -53534, 10, -4 }, { -56909, 10, -4 }, { -29386, 10, -4 }, { -37744, 10, -4 }, { -45996, 10, -4 }, { 51012, 10, -4 }, { 57212, 10, -4 }, { 51012, 10, -4 }, { -45188, 10, -4 }, { -37088, 10, -4 }, { -28856, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 6, 6, 9, 10, 10, 12, 16, 19, 19, 28, 29, 30, 36 }, aid2 { 5, 15, 17, 13, 12, 15, 16, 17, 28, 30, 29, 36, 37, 37 } } } } } }, 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 { 896, 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 7 }, { 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 '00000371F07BB0004000000000000000000000000001620000003C58 8000000000005801C000001E04004800000C28E1DE06328093081202A80325725440C280202702 20089821B864D80870F2C0D5B1946108668600C8C98798D9F38E80000200000000000000040000 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper azin-1-yl)methanone" }, { 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phe nyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-pip erazinyl)methanone" }, { 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3 -(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin -6-yl]-(4-methylpiperazin-1-yl)methanone" }, { 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper azin-1-yl)methanone" }, { 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper azin-1-yl)methanone" }, { 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 "[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper azino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H40N4O3S/c1-30(2,3)38(37)34-20-24-19-25(29(36) 33-15-13-32(4)14-16-33)31-28(27(24)26(34)12-17-35)23-11-7-10-22(18-23)21-8-5-6 -9-21/h7-8,10-11,18-19,26,35H,5-6,9,12-17,20H2,1-4H3/t26-,38-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSPYGNDYHLSTDT-UOBPVEMNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 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 "536.28211232" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H40N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "536.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C (=O)N5CCN(CC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)C4 =CCCC4)C(=O)N5CCN(CC5)C" }, { 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 { 962, 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 "536.28211232" } }, count { heavy-atom 38, 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 } } }