PC-Compounds ::= {
{
id {
id cid 45107068
},
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,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
24,
9,
16,
18,
22,
49,
13,
14,
18,
7,
15,
24,
48,
24,
25,
50,
10,
11,
12,
13,
32,
33,
14,
34,
35,
15,
36,
37,
38,
39,
40,
41,
17,
17,
19,
20,
21,
23,
42,
22,
43,
44,
45,
46,
23,
47,
26,
27,
29,
51,
30,
52,
29,
30,
31,
53,
54,
55,
56,
57
},
order {
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 7,
right 15,
rtop 17,
rbottom 12,
parity opposite,
type planar
}
},
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 {
{ 72482, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 29059, 10, -4 },
{ 37841, 10, -4 },
{ 55161, 10, -4 },
{ 63821, 10, -4 },
{ 81142, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 2008, 10, -3 },
{ 38001, 10, -4 },
{ 2918, 10, -3 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 72482, 10, -4 },
{ 89802, 10, -4 },
{ 98462, 10, -4 },
{ 89802, 10, -4 },
{ 107123, 10, -4 },
{ 107123, 10, -4 },
{ 98462, 10, -4 },
{ 115783, 10, -4 },
{ 2706, 10, -3 },
{ 23074, 10, -4 },
{ 52607, 10, -4 },
{ 48621, 10, -4 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 23074, 10, -4 },
{ 2706, 10, -3 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 14747, 10, -4 },
{ 43406, 10, -4 },
{ 2608, 10, -3 },
{ 23811, 10, -4 },
{ 3228, 10, -3 },
{ 14619, 10, -4 },
{ 63821, 10, -4 },
{ 23702, 10, -4 },
{ 81142, 10, -4 },
{ 98462, 10, -4 },
{ 84433, 10, -4 },
{ 112492, 10, -4 },
{ 98462, 10, -4 },
{ 118883, 10, -4 },
{ 121152, 10, -4 },
{ 112683, 10, -4 }
},
y {
{ 23093, 10, -4 },
{ -1907, 10, -4 },
{ -41907, 10, -4 },
{ 38786, 10, -4 },
{ -26907, 10, -4 },
{ 13093, 10, -4 },
{ 8093, 10, -4 },
{ 8093, 10, -4 },
{ -6907, 10, -4 },
{ -11907, 10, -4 },
{ -11907, 10, -4 },
{ -1907, 10, -4 },
{ -21907, 10, -4 },
{ -21907, 10, -4 },
{ 8093, 10, -4 },
{ 8093, 10, -4 },
{ 13093, 10, -4 },
{ -36907, 10, -4 },
{ 13162, 10, -4 },
{ 23508, 10, -4 },
{ -41907, 10, -4 },
{ 28786, 10, -4 },
{ 23578, 10, -4 },
{ 13093, 10, -4 },
{ 13093, 10, -4 },
{ 8093, 10, -4 },
{ 23093, 10, -4 },
{ 23093, 10, -4 },
{ 13093, 10, -4 },
{ 28093, 10, -4 },
{ 28093, 10, -4 },
{ -6081, 10, -4 },
{ -12983, 10, -4 },
{ -12983, 10, -4 },
{ -6081, 10, -4 },
{ -7733, 10, -4 },
{ -83, 10, -3 },
{ -2083, 10, -3 },
{ -27733, 10, -4 },
{ -27733, 10, -4 },
{ -2083, 10, -3 },
{ 1, 10, 0 },
{ 26546, 10, -4 },
{ -36537, 10, -4 },
{ -45007, 10, -4 },
{ -47276, 10, -4 },
{ 26657, 10, -4 },
{ 1893, 10, -4 },
{ 41907, 10, -4 },
{ 1893, 10, -4 },
{ 1893, 10, -4 },
{ 26193, 10, -4 },
{ 9993, 10, -4 },
{ 34293, 10, -4 },
{ 22724, 10, -4 },
{ 31193, 10, -4 },
{ 33463, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
19,
20,
22,
25,
25,
26,
27,
28,
28
},
aid2 {
17,
19,
20,
23,
22,
23,
26,
27,
29,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 699, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0004000000000000000000000000000000000003C68
81000000000000914000001E04180800000C4CC1980433C683E20600AC03257250009208002122
090C88003E6C988C26A2C6B19B867828F6DE13C8F827D0C0F00E09000100000800001200020000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1'-acetyl-6-hydroxy-spiro[chromane-2,4
'-piperidine]-4-ylidene)amino]-3-(p-tolyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1
'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4
'-piperidine]ylidene)amino]-3-(4-methylphenyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chr
omene-2,4'-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chromene-2,4
'-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1'-ethanoyl-6-oxidanyl-spiro[3H-chromene-2,4
'-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(E)-(1'-acetyl-6-hydroxy-spiro[chroman-2,4
'-piperidine]-4-ylidene)amino]-3-(p-tolyl)thiourea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H26N4O3S/c1-15-3-5-17(6-4-15)24-22(31)26-25-20
-14-23(9-11-27(12-10-23)16(2)28)30-21-8-7-18(29)13-19(20)21/h3-8,13,29H,9-12,1
4H2,1-2H3,(H2,24,26,31)/b25-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OYHRYVPSYREGSG-LKUDQCMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.17256188"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H26N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=S)NN=C2CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=S)N/N=C/2\CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C
=C4)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.17256188"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}