PC-Compounds ::= {
{
id {
id cid 23581836
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}
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stereo {
planar {
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ltop 15,
lbottom 68,
right 22,
rtop 72,
rbottom 23,
parity opposite,
type planar
},
planar {
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ltop 22,
lbottom 24,
right 25,
rtop 76,
rbottom 26,
parity opposite,
type planar
},
planar {
left 26,
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rtop 78,
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parity opposite,
type planar
},
planar {
left 28,
ltop 27,
lbottom 29,
right 30,
rtop 82,
rbottom 31,
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type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
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},
conformers {
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
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aromatic,
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aromatic,
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aid1 {
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 125, 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 "2021.05.07"
},
value ival 9
},
{
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 5
},
{
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 12
},
{
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 '00000371F07FB8004000000000000000000000000000000000003C60
C102000000000001D400001E04104800000E0CC1D2063FF792C81602A80237777470C288393132
2009D8383E7CD88C66E2C6B99B9470286CD413C8F927B0C0C00F00C00000000000000180000000
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},
{
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 "N-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfon
amide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohe
xen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "N-[2-(4-hydroxyanilino)-3-pyridinyl]-4-methoxybenzenesulfo
namide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyc
lohexenyl)nona-2,4,6,8-tetraenamide"
},
{
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 "N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenze
nesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphe
nyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "N-[2-(4-hydroxyanilino)pyridin-3-yl]-4-methoxybenzenesulfo
namide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcycloh
exen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "N-[2-[(4-hydroxyphenyl)amino]pyridin-3-yl]-4-methoxy-benze
nesulfonamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethy
lcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "N-[2-(4-hydroxyanilino)-3-pyridyl]-4-methoxy-benzenesulfon
amide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohe
xen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33NO2.C18H17N3O4S/c1-19(11-16-24-21(3)10-7-17
-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22;1-25-15-8-10-16(11-9
-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h6,8-9,11-16,18,28H,
7,10,17H2,1-5H3,(H,27,29);2-12,21-22H,1H3,(H,19,20)/b9-6+,16-11+,19-8+,20-18+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNBHXCZATFQMPH-MCCZODKGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "762.34510650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H50N4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "763.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C.C
OC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)
/C)/C.COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O"
},
{
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 { 158, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "762.34510650"
}
},
count {
heavy-atom 55,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}