PC-Compounds ::= {
{
id {
id cid 70625322
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19
},
aid2 {
15,
16,
20,
40,
21,
41,
20,
21,
10,
15,
33,
15,
17,
10,
11,
12,
22,
10,
13,
14,
23,
24,
12,
25,
26,
27,
28,
14,
29,
30,
31,
32,
17,
34,
35,
36,
37,
19,
20,
38,
21,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 18,
ltop 20,
lbottom 38,
right 19,
rtop 39,
rbottom 21,
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
},
conformers {
{
x {
{ 7889, 10, -4 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 15979, 10, -4 },
{ 24069, 10, -4 },
{ 24639, 10, -4 },
{ 333, 10, -2 },
{ 24639, 10, -4 },
{ 29639, 10, -4 },
{ 19639, 10, -4 },
{ 383, 10, -2 },
{ 433, 10, -2 },
{ 15979, 10, -4 },
{ 10979, 10, -4 },
{ 20979, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 1865, 10, -3 },
{ 28915, 10, -4 },
{ 1927, 10, -3 },
{ 35465, 10, -4 },
{ 30716, 10, -4 },
{ 18563, 10, -4 },
{ 13813, 10, -4 },
{ 3355, 10, -3 },
{ 43049, 10, -4 },
{ 49126, 10, -4 },
{ 44376, 10, -4 },
{ 1061, 10, -3 },
{ 4914, 10, -4 },
{ 11627, 10, -4 },
{ 20331, 10, -4 },
{ 27043, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 0, 10, 0 },
{ 5404, 10, -3 }
},
y {
{ 15677, 10, -4 },
{ 9632, 10, -3 },
{ 9132, 10, -3 },
{ 8132, 10, -3 },
{ 106321, 10, -4 },
{ 31554, 10, -4 },
{ 15677, 10, -4 },
{ 46554, 10, -4 },
{ 31554, 10, -4 },
{ 36554, 10, -4 },
{ 55215, 10, -4 },
{ 55215, 10, -4 },
{ 22894, 10, -4 },
{ 31554, 10, -4 },
{ 21554, 10, -4 },
{ 6166, 10, -4 },
{ 6166, 10, -4 },
{ 9632, 10, -3 },
{ 9132, 10, -3 },
{ 9132, 10, -3 },
{ 9632, 10, -3 },
{ 4495, 10, -3 },
{ 2717, 10, -3 },
{ 39654, 10, -4 },
{ 53094, 10, -4 },
{ 6132, 10, -3 },
{ 6132, 10, -3 },
{ 53094, 10, -4 },
{ 18909, 10, -4 },
{ 18909, 10, -4 },
{ 29434, 10, -4 },
{ 3766, 10, -3 },
{ 34654, 10, -4 },
{ 4877, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 4877, 10, -4 },
{ 102521, 10, -4 },
{ 8512, 10, -3 },
{ 93221, 10, -4 },
{ 9442, 10, -3 }
}
}
}
}
},
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 { 338, 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 6
},
{
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 3
},
{
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 6
},
{
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 '00000371E07338004000000000000000000018300001000000000000
00000000000000000000001E04100800000D28C5C004810802C00208A80020D22C000010014000
100908800800400004020088000410000010000011810080000C00000000000000000000000000
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 "N-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine;fumaric
acid"
},
{
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 "(E)-2-butenedioic
acid;N-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine"
},
{
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 "(E)-but-2-enedioic
acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine"
},
{
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 "(E)-but-2-enedioic
acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine"
},
{
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 "(E)-but-2-enedioic
acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine"
},
{
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 "dicyclopropylmethyl(2-thiazolin-2-yl)amine;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H16N2S.C4H4O4/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-
13-10;5-3(6)1-2-4(7)8/h7-9H,1-6H2,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRALHJMPIRNRDU-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.11437830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H20N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.39"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1C(C2CC2)NC3=NCCS3.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1C(C2CC2)NC3=NCCS3.C(=C/C(=O)O)\C(=O)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 { 124, 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 "312.11437830"
}
},
count {
heavy-atom 21,
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
}
}
}