PC-Compounds ::= {
{
id {
id cid 53299618
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
5,
7,
13,
4,
8,
36,
13,
37,
6,
10,
28,
8,
29,
30,
9,
11,
31,
9,
13,
12,
32,
33,
14,
15,
16,
34,
35,
18,
38,
19,
39,
21,
22,
18,
19,
20,
41,
42,
23,
24,
40,
25,
43,
26,
44,
45,
46,
47,
48,
49,
50,
27,
51,
27,
52,
53
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 9,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 8453, 10, -3 },
{ 81424, 10, -4 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 49272, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 57932, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 8335, 10, -3 },
{ 9346, 10, -3 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 10052, 10, -4 },
{ -15547, 10, -4 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ 547, 10, -4 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -94, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 56, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -2144, 10, -3 },
{ -75, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 394, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ -456, 10, -2 },
{ -213, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ 42131, 10, -4 },
{ 506, 10, -2 },
{ 52869, 10, -4 },
{ -537, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
7,
8,
9,
11,
11,
14,
15,
16,
16,
17,
17,
21,
22,
25,
26
},
aid2 {
4,
8,
13,
10,
11,
9,
13,
14,
15,
18,
19,
21,
22,
18,
19,
25,
26,
27,
27
}
}
}
}
}
},
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 { 557, 10, 0 }
},
{
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 3
},
{
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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001000000003060
80000000000058014000001E00180000000D1CA198023200806204008802255250008200002000
021AA8010008C808263680B11882300026F00108A94798C8F08EC0000000000000008000000000
000000000000000000'H
},
{
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 "(4S,6R)-4-(4-isopropylphenyl)-6-(2-phenylethyl)-2,4,6,7-te
trahydro-1H-pyrano[4,3-c]pyrazol-3-one"
},
{
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 "(4S,6R)-6-(2-phenylethyl)-4-(4-propan-2-ylphenyl)-2,4,6,7-
tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one"
},
{
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 "(4S,6R)-6-(2-phenylethyl)-4-(4-propan-2-ylph
enyl)-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one"
},
{
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 "(4S,6R)-6-(2-phenylethyl)-4-(4-propan-2-ylphenyl)-2,4,6,7-
tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one"
},
{
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 "(4S,6R)-6-(2-phenylethyl)-4-(4-propan-2-ylphenyl)-2,4,6,7-
tetrahydro-1H-pyrano[4,3-c]pyrazol-3-one"
},
{
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 "(4S,6R)-4-p-cumenyl-6-phenethyl-2,4,6,7-tetrahydro-1H-pyra
no[4,3-c]pyrazol-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N2O2/c1-15(2)17-9-11-18(12-10-17)22-21-20(2
4-25-23(21)26)14-19(27-22)13-8-16-6-4-3-5-7-16/h3-7,9-12,15,19,22H,8,13-14H2,1
-2H3,(H2,24,25,26)/t19-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJBAJGYEEPMJAZ-KNQAVFIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "362.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=C(C=C1)C2C3=C(CC(O2)CCC4=CC=CC=C4)NNC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=C(C=C1)[C@H]2C3=C(C[C@H](O2)CCC4=CC=CC=C4)NNC3=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 { 504, 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 "362.199428076"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}