PC-Compounds ::= { { id { id cid 441185 }, 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 { s, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 18, 19, 15, 53, 28, 7, 8, 11, 9, 10, 13, 14, 16, 17, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 12, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 18, 20, 19, 21, 22, 23, 25, 48, 26, 49, 24, 50, 27, 51, 25, 28, 52, 27, 54, 55, 29, 56, 57, 58 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, 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 { { 71962, 10, -4 }, { 2, 10, 0 }, { 107224, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 54362, 10, -4 }, { 89561, 10, -4 }, { 54362, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 45301, 10, -4 }, { 45301, 10, -4 }, { 107263, 10, -4 }, { 115942, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 8949, 10, -3 }, { 54434, 10, -4 }, { 8949, 10, -3 }, { 54434, 10, -4 }, { 103979, 10, -4 }, { 2, 10, 0 }, { 39944, 10, -4 }, { 39944, 10, -4 }, { 119022, 10, -4 }, { 121324, 10, -4 }, { 112863, 10, -4 } }, y { { -37979, 10, -4 }, { 42021, 10, -4 }, { -48221, 10, -4 }, { 12021, 10, -4 }, { 22021, 10, -4 }, { -17979, 10, -4 }, { 7021, 10, -4 }, { 22021, 10, -4 }, { 12021, 10, -4 }, { 27021, 10, -4 }, { 7021, 10, -4 }, { -2979, 10, -4 }, { 27021, 10, -4 }, { -7979, 10, -4 }, { 37021, 10, -4 }, { -22979, 10, -4 }, { -22979, 10, -4 }, { -32979, 10, -4 }, { -32979, 10, -4 }, { -17633, 10, -4 }, { -17633, 10, -4 }, { -38326, 10, -4 }, { -38326, 10, -4 }, { -33187, 10, -4 }, { -22771, 10, -4 }, { -22771, 10, -4 }, { -33187, 10, -4 }, { -38221, 10, -4 }, { -33254, 10, -4 }, { 2271, 10, -4 }, { 2271, 10, -4 }, { 20944, 10, -4 }, { 27847, 10, -4 }, { 13097, 10, -4 }, { 6195, 10, -4 }, { 3177, 10, -3 }, { 3177, 10, -3 }, { 5944, 10, -4 }, { 12847, 10, -4 }, { -1903, 10, -4 }, { -8805, 10, -4 }, { 28097, 10, -4 }, { 21195, 10, -4 }, { -9056, 10, -4 }, { -2153, 10, -4 }, { 35944, 10, -4 }, { 42847, 10, -4 }, { -11433, 10, -4 }, { -11433, 10, -4 }, { -44525, 10, -4 }, { -44525, 10, -4 }, { -1965, 10, -3 }, { 48221, 10, -4 }, { -1965, 10, -3 }, { -36308, 10, -4 }, { -38636, 10, -4 }, { -30175, 10, -4 }, { -27873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 26 }, aid2 { 18, 20, 19, 21, 22, 23, 25, 26, 24, 27, 25, 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 { 54, 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 "2021.10.14" }, value ival 6 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C78 81000000000000B14000001E04000800000C0CE1D80632C1830002088802A4524000820000250A 1008881D0864C80A7072E0D591942108608000F8C9871889809E08000080000001001000010000 000200000000000000'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-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothi azin-3-yl]ethanone" }, { 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-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-3-pheno thiazinyl]ethanone" }, { 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-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothi azin-3-yl]ethanone" }, { 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-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothi azin-3-yl]ethanone" }, { 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-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothi azin-3-yl]ethanone" }, { 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-[10-[3-[4-(2-hydroxyethyl)piperazino]propyl]phenothiazin -3-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3 -2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2 ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FVHDZPDLOWZOOV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "411.19804835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H29N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO" }, { 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 { 723, 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 "411.19804835" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }