PC-Compounds ::= {
{
id {
id cid 7440397
},
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
},
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,
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,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
26,
27,
16,
4,
8,
9,
12,
31,
9,
11,
7,
10,
15,
28,
9,
12,
18,
19,
20,
11,
16,
13,
21,
14,
29,
30,
17,
32,
33,
22,
23,
17,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
24,
48,
25,
49,
26,
50,
26,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 15,
bottom 10,
below 28,
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,
54
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 29176, 10, -4 },
{ 64783, 10, -4 },
{ 70619, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 67889, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 64783, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 70996, 10, -4 },
{ 77395, 10, -4 },
{ 58384, 10, -4 },
{ 67889, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 5203, 10, -3 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 76819, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 65103, 10, -4 },
{ 72922, 10, -4 },
{ 76889, 10, -4 },
{ 79321, 10, -4 },
{ 83288, 10, -4 },
{ 75468, 10, -4 },
{ 56458, 10, -4 },
{ 52491, 10, -4 },
{ 6031, 10, -3 },
{ 73783, 10, -4 },
{ 69816, 10, -4 },
{ 61996, 10, -4 },
{ 32631, 10, -4 },
{ 6069, 10, -3 },
{ 32631, 10, -4 },
{ 6069, 10, -3 },
{ 411, 10, -2 },
{ 32631, 10, -4 },
{ 349, 10, -2 }
},
y {
{ 36029, 10, -4 },
{ 6375, 10, -4 },
{ -22018, 10, -4 },
{ -13971, 10, -4 },
{ -23971, 10, -4 },
{ -3971, 10, -4 },
{ -8971, 10, -4 },
{ -31524, 10, -4 },
{ -18971, 10, -4 },
{ -8971, 10, -4 },
{ -18971, 10, -4 },
{ -5924, 10, -4 },
{ -24318, 10, -4 },
{ -19179, 10, -4 },
{ 6029, 10, -4 },
{ -3625, 10, -4 },
{ -8763, 10, -4 },
{ -41029, 10, -4 },
{ -28417, 10, -4 },
{ -3463, 10, -3 },
{ 3581, 10, -4 },
{ 11029, 10, -4 },
{ 11029, 10, -4 },
{ 21029, 10, -4 },
{ 21029, 10, -4 },
{ 26029, 10, -4 },
{ 41029, 10, -4 },
{ -871, 10, -4 },
{ -29108, 10, -4 },
{ -29016, 10, -4 },
{ -13971, 10, -4 },
{ -18118, 10, -4 },
{ -25016, 10, -4 },
{ -2926, 10, -4 },
{ -9824, 10, -4 },
{ -42955, 10, -4 },
{ -46922, 10, -4 },
{ -39103, 10, -4 },
{ -3431, 10, -3 },
{ -26491, 10, -4 },
{ -22524, 10, -4 },
{ -28737, 10, -4 },
{ -36556, 10, -4 },
{ -40524, 10, -4 },
{ 1655, 10, -4 },
{ 9475, 10, -4 },
{ 5508, 10, -4 },
{ 7929, 10, -4 },
{ 7929, 10, -4 },
{ 24129, 10, -4 },
{ 24129, 10, -4 },
{ 46398, 10, -4 },
{ 44129, 10, -4 },
{ 3566, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
15,
15,
22,
23,
24,
25
},
aid2 {
15,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 735, 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 4
},
{
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 1
},
{
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 3
},
{
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 '00000371E07B20004000000000000000000000000001000000003040
80000000000040810000001E04180000000D8C81D800B30182620008A802A67264008200012008
1019A8192000D8082032A099108420002090008889471889C08E90000000000000002000000000
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 "(4R)-1-tert-butyl-3-methyl-4-(4-methylsulfanylphenyl)-4,6,
7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-1-tert-butyl-3-methyl-4-[4-(methylthio)phenyl]-4,6,7,
8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-1-tert-butyl-3-methyl-4-(4-methylsulfan
ylphenyl)-4,6,7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-1-tert-butyl-3-methyl-4-(4-methylsulfanylphenyl)-4,6,
7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-1-tert-butyl-3-methyl-4-(4-methylsulfanylphenyl)-4,6,
7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-1-tert-butyl-3-methyl-4-[4-(methylthio)phenyl]-4,6,7,
8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-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/C22H27N3OS/c1-13-18-19(14-9-11-15(27-5)12-10-14)2
0-16(7-6-8-17(20)26)23-21(18)25(24-13)22(2,3)4/h9-12,19,24H,6-8H2,1-5H3/t19-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHSUJIWIZFIHII-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "381.18748367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C3=C(CCCC3=O)N=C2N(N1)C(C)(C)C)C4=CC=C(C=C4)SC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2[C@H](C3=C(CCCC3=O)N=C2N(N1)C(C)(C)C)C4=CC=C(C=C4)SC"
},
{
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 { 7, 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 "381.18748367"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}