PC-Compound ::= { id { id cid 68533397 }, 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 }, element { s, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 50, 11, 12, 29, 10, 32, 33, 9, 30, 31, 10, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 17, 16, 18, 20, 21, 19, 43, 23, 44, 22, 25, 22, 45, 24, 46, 47, 24, 48, 49, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, order { 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 11, bottom 12, below 29, 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 }, conformers { { x { { 4666, 10, -3 }, { 81923, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 90641, 10, -4 }, { 38, 10, -1 }, { 4609, 10, -3 }, { 2991, 10, -3 }, { 33, 10, -1 }, { 43, 10, -1 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 107961, 10, -4 }, { 116602, 10, -4 }, { 32631, 10, -4 }, { 24246, 10, -4 }, { 2681, 10, -3 }, { 4919, 10, -3 }, { 51754, 10, -4 }, { 33648, 10, -4 }, { 26936, 10, -4 }, { 49065, 10, -4 }, { 42352, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 2624, 10, -3 }, { 2397, 10, -3 }, { 3244, 10, -3 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 90665, 10, -4 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 103995, 10, -4 }, { 111965, 10, -4 }, { 119723, 10, -4 }, { 12196, 10, -3 }, { 113482, 10, -4 } }, y { { -30021, 10, -4 }, { 221, 10, -4 }, { 14979, 10, -4 }, { -10021, 10, -4 }, { -14746, 10, -4 }, { 4979, 10, -4 }, { 20857, 10, -4 }, { 20857, 10, -4 }, { 30368, 10, -4 }, { 30368, 10, -4 }, { -21, 10, -4 }, { -21, 10, -4 }, { -15021, 10, -4 }, { -15021, 10, -4 }, { -25021, 10, -4 }, { -25021, 10, -4 }, { -9674, 10, -4 }, { -9674, 10, -4 }, { -14813, 10, -4 }, { -30368, 10, -4 }, { -30368, 10, -4 }, { -25229, 10, -4 }, { -14813, 10, -4 }, { -25229, 10, -4 }, { -9779, 10, -4 }, { -9713, 10, -4 }, { -14679, 10, -4 }, { -9646, 10, -4 }, { 8079, 10, -4 }, { 23379, 10, -4 }, { 15488, 10, -4 }, { 15488, 10, -4 }, { 23379, 10, -4 }, { 36534, 10, -4 }, { 31657, 10, -4 }, { 31657, 10, -4 }, { 36534, 10, -4 }, { -1098, 10, -4 }, { 5805, 10, -4 }, { 5348, 10, -4 }, { -3121, 10, -4 }, { -539, 10, -3 }, { -3475, 10, -4 }, { -3475, 10, -4 }, { -36567, 10, -4 }, { -36567, 10, -4 }, { -2835, 10, -3 }, { -11692, 10, -4 }, { -2835, 10, -3 }, { -20946, 10, -4 }, { -4948, 10, -4 }, { -4979, 10, -4 }, { -19444, 10, -4 }, { -19413, 10, -4 }, { -15003, 10, -4 }, { -6525, 10, -4 }, { -4289, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 12, 15, 17, 16, 18, 20, 21, 19, 23, 22, 22, 24, 24 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 524, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B20004000000000000000000000000001600000003C6080 000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A10 08889D0864C8086072E09591942108609600E8C9871C88008E1000004000000100200000800000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-propyl-10-(2-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxa mide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-propyl-10-[2-(1-pyrrolidinyl)propyl]-2-phenothiazinecarbox amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-propyl-10-(2-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxa mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-propyl-10-(2-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxa mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-propyl-10-(2-pyrrolidinopropyl)phenothiazine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26 (16-17(2)25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,1 6H2,1-2H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XKQLYNHTPICUBF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395203134, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H29N3OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39556086, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N4CCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 609, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395203134, 10, -6 } } }, count { heavy-atom 28, 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 2 } }