PC-Compounds ::= { { id { id cid 70356703 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 11, 12, 23, 6, 8, 9, 7, 18, 19, 23, 43, 44, 7, 10, 24, 25, 26, 11, 13, 12, 14, 27, 28, 29, 15, 17, 16, 30, 21, 31, 20, 32, 20, 23, 22, 33, 34, 35, 36, 37, 38, 39, 40, 22, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 24, 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 }, conformers { { x { { 4666, 10, -3 }, { 81923, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 90641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 5203, 10, -3 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 3244, 10, -3 }, { 2397, 10, -3 }, { 2624, 10, -3 }, { 4976, 10, -3 }, { 5203, 10, -3 }, { 4356, 10, -3 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95998, 10, -4 }, { 90665, 10, -4 } }, y { { -24827, 10, -4 }, { 5415, 10, -4 }, { -4827, 10, -4 }, { 20173, 10, -4 }, { -9552, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { 10173, 10, -4 }, { -19827, 10, -4 }, { -19827, 10, -4 }, { -448, 10, -3 }, { -448, 10, -3 }, { -25173, 10, -4 }, { -9619, 10, -4 }, { -25173, 10, -4 }, { 25173, 10, -4 }, { 25173, 10, -4 }, { -20035, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { -4585, 10, -4 }, { 2073, 10, -4 }, { 1125, 10, -3 }, { 4347, 10, -4 }, { 4804, 10, -4 }, { 13273, 10, -4 }, { 15543, 10, -4 }, { 172, 10, -3 }, { 172, 10, -3 }, { -31373, 10, -4 }, { -31373, 10, -4 }, { 30543, 10, -4 }, { 28273, 10, -4 }, { 19804, 10, -4 }, { 19804, 10, -4 }, { 28273, 10, -4 }, { 30543, 10, -4 }, { -23156, 10, -4 }, { -6498, 10, -4 }, { -23156, 10, -4 }, { -6431, 10, -4 }, { -15752, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 9, 11, 12, 13, 14, 15, 16, 17, 21 }, aid2 { 10, 11, 13, 12, 14, 15, 17, 16, 21, 20, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 431, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20004000000000000000000000000000000000003C60 80000000000000B14000001E04100000000C28C1D80432C183400008880225525000820000250A 1008881D0864C8086072E09591942108608000E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carbo xamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carbo xamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H21N3OS/c1-12(11-20(2)3)21-14-6-4-5-7-16(14)23 -17-9-8-13(18(19)22)10-15(17)21/h4-10,12H,11H2,1-3H3,(H2,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RRLJJZPMJVVQDU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.14053348" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 749, 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 "327.14053348" } }, count { heavy-atom 23, 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 } } }