PC-Compounds ::= { { id { id cid 61102576 }, 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 }, element { s, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 8, 19, 13, 9, 6, 9, 22, 14, 32, 33, 8, 10, 9, 11, 13, 12, 15, 23, 14, 24, 16, 25, 17, 18, 16, 26, 27, 18, 28, 29, 20, 30, 31, 21, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 14631, 10, -4 } }, y { { 156, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -294, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { -144, 10, -2 }, { 306, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -113, 10, -2 }, { 337, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { -275, 10, -2 }, { -356, 10, -2 }, { 25349, 10, -4 }, { 25349, 10, -4 }, { -356, 10, -2 }, { -263, 10, -2 }, { 94, 10, -2 }, { 268, 10, -2 }, { 175, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 11, 12, 13, 14, 15, 17 }, aid2 { 8, 10, 11, 13, 12, 15, 14, 16, 17, 18, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 366, 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 2 }, { 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 5 }, { 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 '00000371C07B21004000000000000000000000000000000000003060 00000000000000014000001F04100000000C0885D808B0C182C00008880225525000820000250A 1008881D0064C8082032E09591842108609400E8C9871C88008E00000040000001000000008000 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 "N-(2-allylsulfanylphenyl)-5-amino-2-fluoro-benzamide" }, { 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 "5-amino-2-fluoro-N-[2-(prop-2-enylthio)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-amino-2-fluoro-N-(2-prop-2-enylsulfanylphenyl)ben zamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-amino-2-fluoro-N-(2-prop-2-enylsulfanylphenyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-azanyl-2-fluoranyl-N-(2-prop-2-enylsulfanylphenyl)benzam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(allylthio)phenyl]-5-amino-2-fluoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H15FN2OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)1 2-10-11(18)7-8-13(12)17/h2-8,10H,1,9,18H2,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YDMQBPAXFCSIKS-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 { 33, 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 "302.08891244" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H15FN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F" }, { 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 { 804, 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 "302.08891244" } }, count { heavy-atom 21, 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 } } }