PC-Compounds ::= {
{
id {
id cid 52950422
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
36,
36,
36,
37,
37,
37,
39,
39,
39
},
aid2 {
35,
14,
29,
17,
23,
10,
36,
32,
37,
12,
38,
32,
38,
11,
26,
28,
16,
32,
23,
20,
38,
39,
68,
18,
19,
20,
16,
17,
21,
22,
40,
41,
42,
43,
44,
45,
46,
47,
49,
24,
48,
25,
50,
27,
25,
51,
52,
30,
31,
28,
53,
54,
55,
56,
57,
33,
58,
34,
59,
35,
60,
35,
61,
62,
63,
64,
65,
66,
67,
69,
70,
71
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop -1,
lbottom 6,
right 20,
rtop 14,
rbottom 49,
parity same,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 0, 10, 0 },
{ 30488, 10, -4 },
{ 64268, 10, -4 },
{ 81588, 10, -4 },
{ 98909, 10, -4 },
{ 6513, 10, -3 },
{ 107569, 10, -4 },
{ 7379, 10, -3 },
{ 39781, 10, -4 },
{ 90249, 10, -4 },
{ 46472, 10, -4 },
{ 56469, 10, -4 },
{ 8245, 10, -3 },
{ 39149, 10, -4 },
{ 81588, 10, -4 },
{ 90249, 10, -4 },
{ 72928, 10, -4 },
{ 34149, 10, -4 },
{ 44149, 10, -4 },
{ 47809, 10, -4 },
{ 81588, 10, -4 },
{ 98909, 10, -4 },
{ 55608, 10, -4 },
{ 90249, 10, -4 },
{ 98909, 10, -4 },
{ 29836, 10, -4 },
{ 54562, 10, -4 },
{ 44781, 10, -4 },
{ 21828, 10, -4 },
{ 23958, 10, -4 },
{ 25768, 10, -4 },
{ 98909, 10, -4 },
{ 14013, 10, -4 },
{ 15823, 10, -4 },
{ 9945, 10, -4 },
{ 81588, 10, -4 },
{ 107569, 10, -4 },
{ 7379, 10, -3 },
{ 9111, 10, -3 },
{ 76913, 10, -4 },
{ 68943, 10, -4 },
{ 39518, 10, -4 },
{ 31049, 10, -4 },
{ 28779, 10, -4 },
{ 38779, 10, -4 },
{ 47249, 10, -4 },
{ 49518, 10, -4 },
{ 76219, 10, -4 },
{ 47809, 10, -4 },
{ 104278, 10, -4 },
{ 90249, 10, -4 },
{ 104278, 10, -4 },
{ 5917, 10, -3 },
{ 42259, 10, -4 },
{ 24928, 10, -4 },
{ 16459, 10, -4 },
{ 18728, 10, -4 },
{ 2648, 10, -3 },
{ 29413, 10, -4 },
{ 10368, 10, -4 },
{ 13301, 10, -4 },
{ 87788, 10, -4 },
{ 81588, 10, -4 },
{ 75388, 10, -4 },
{ 110669, 10, -4 },
{ 112939, 10, -4 },
{ 104469, 10, -4 },
{ 8245, 10, -3 },
{ 8801, 10, -3 },
{ 9648, 10, -3 },
{ 9421, 10, -3 }
},
y {
{ 25383, 10, -4 },
{ 90599, 10, -4 },
{ 212, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 100599, 10, -4 },
{ 362, 10, -2 },
{ 85599, 10, -4 },
{ 29564, 10, -4 },
{ 362, 10, -2 },
{ 22133, 10, -4 },
{ 95599, 10, -4 },
{ 100599, 10, -4 },
{ 95599, 10, -4 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 104259, 10, -4 },
{ 86939, 10, -4 },
{ 100599, 10, -4 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 28519, 10, -4 },
{ 36145, 10, -4 },
{ 38224, 10, -4 },
{ 95599, 10, -4 },
{ 36609, 10, -4 },
{ 19383, 10, -4 },
{ 412, 10, -2 },
{ 35564, 10, -4 },
{ 18338, 10, -4 },
{ 26428, 10, -4 },
{ 512, 10, -2 },
{ 562, 10, -2 },
{ 95599, 10, -4 },
{ 95599, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 107359, 10, -4 },
{ 109629, 10, -4 },
{ 101159, 10, -4 },
{ 83839, 10, -4 },
{ 81569, 10, -4 },
{ 90039, 10, -4 },
{ 81, 10, -2 },
{ 106799, 10, -4 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 40294, 10, -4 },
{ 43888, 10, -4 },
{ 100968, 10, -4 },
{ 98699, 10, -4 },
{ 9023, 10, -3 },
{ 42273, 10, -4 },
{ 14367, 10, -4 },
{ 4058, 10, -3 },
{ 12674, 10, -4 },
{ 512, 10, -2 },
{ 574, 10, -2 },
{ 512, 10, -2 },
{ 50831, 10, -4 },
{ 593, 10, -2 },
{ 61569, 10, -4 },
{ 106799, 10, -4 },
{ 9023, 10, -3 },
{ 92499, 10, -4 },
{ 100968, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
15,
15,
16,
21,
22,
23,
24,
26,
26,
27,
30,
31,
33,
34
},
aid2 {
11,
28,
23,
16,
21,
22,
24,
25,
27,
25,
30,
31,
28,
33,
34,
35,
35
}
}
}
}
}
},
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 { 656, 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 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 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 11
},
{
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 '00000371F07BB8004400000000000000000000000001600000003060
0000000000000001D000001E061C0000000C0AE1DA26BECC92D80408AA0234675C00920C2031A7
103898A03E6E990C26E2C5F3D98EBC28E6CE09C8E80790C0200E00004000000200000000800000
040000000000000000'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 "methyl
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate;[
(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate"
},
{
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-[[1-(4-chlorophenyl)-3-pyrazolyl]oxymethyl]phenyl]-N-
methoxycarbamic acid methyl ester;N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]amino] ester"
},
{
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 "methyl
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-metho
xycarbamate;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino]
N-methylcarbamate"
},
{
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 "methyl
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;[(
E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate"
},
{
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 "methyl
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate;[
(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate"
},
{
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-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-
methoxy-carbamic acid methyl ester;N-methylcarbamic acid
[(E)-[2-methyl-2-(methylthio)propylidene]amino] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H18ClN3O4.C7H14N2O2S/c1-25-19(24)23(26-2)17-6-
4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-7(2,12-4)5-9-11-6(1
0)8-3/h3-12H,13H2,1-2H3;5H,1-4H3,(H,8,10)/b;9-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVMASQZKDUGMSG-DTDKZNDQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.1761826"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32ClN5O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.1"
},
{
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)(C=NOC(=O)NC)SC.COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=C
C=C(C=C3)Cl)OC"
},
{
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)(/C=N/OC(=O)NC)SC.COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3
=CC=C(C=C3)Cl)OC"
},
{
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 { 142, 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 "577.1761826"
}
},
count {
heavy-atom 39,
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 2,
tautomers -1
}
}
}