PC-Compounds ::= {
{
id {
id cid 46424
},
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
},
element {
s,
s,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18
},
aid2 {
11,
17,
12,
18,
4,
6,
9,
5,
7,
19,
8,
20,
10,
21,
22,
23,
24,
25,
11,
12,
26,
27,
28,
29,
30,
31,
13,
14,
15,
32,
16,
33,
17,
34,
18,
35,
36,
37
},
order {
single,
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,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 5,
bottom 7,
below 19,
parity any,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 55686, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 37891, 10, -4 },
{ 63776, 10, -4 },
{ 40981, 10, -4 },
{ 70468, 10, -4 },
{ 50981, 10, -4 },
{ 65468, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31994, 10, -4 },
{ 65066, 10, -4 },
{ 37336, 10, -4 },
{ 76634, 10, -4 },
{ 54625, 10, -4 },
{ 6799, 10, -3 }
},
y {
{ -20684, 10, -4 },
{ 10139, 10, -4 },
{ 15194, 10, -4 },
{ 10194, 10, -4 },
{ 194, 10, -4 },
{ 25194, 10, -4 },
{ 15194, 10, -4 },
{ -4806, 10, -4 },
{ 10194, 10, -4 },
{ 30194, 10, -4 },
{ -14806, 10, -4 },
{ 194, 10, -4 },
{ -20684, 10, -4 },
{ -3873, 10, -4 },
{ -30194, 10, -4 },
{ 3558, 10, -4 },
{ -30194, 10, -4 },
{ 12219, 10, -4 },
{ 16394, 10, -4 },
{ -2906, 10, -4 },
{ 24118, 10, -4 },
{ 3102, 10, -3 },
{ 9825, 10, -4 },
{ 18294, 10, -4 },
{ 20564, 10, -4 },
{ 15564, 10, -4 },
{ 7094, 10, -4 },
{ 4825, 10, -4 },
{ 35564, 10, -4 },
{ 33294, 10, -4 },
{ 24825, 10, -4 },
{ -18768, 10, -4 },
{ -9938, 10, -4 },
{ -3521, 10, -3 },
{ 291, 10, -3 },
{ -3521, 10, -3 },
{ 17882, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
11,
12,
13,
14,
15,
16
},
aid2 {
11,
17,
12,
18,
7,
13,
14,
15,
16,
17,
18
}
}
}
}
}
},
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 { 272, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07200006000000000000000000000000001224000000000
0000000000000001E000001C04000000000C28C55004B201830000088402204200008300802008
10488818080088082022A01110802000208000A888070080800000000000000000000000000000
000000000000000000'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 "N-ethyl-N-methyl-4,4-bis(2-thienyl)but-3-en-2-amine"
},
{
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 "N-ethyl-N-methyl-4,4-dithiophen-2-yl-3-buten-2-amine"
},
{
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 "N-ethyl-N-methyl-4,4-dithiophen-2-ylbut-3-en
-2-amine"
},
{
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 "N-ethyl-N-methyl-4,4-dithiophen-2-ylbut-3-en-2-amine"
},
{
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 "N-ethyl-N-methyl-4,4-dithiophen-2-yl-but-3-en-2-amine"
},
{
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 "ethyl-methyl-[1-methyl-3,3-bis(2-thienyl)allyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-
8-6-10-18-15/h5-12H,4H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MORSAEFGQPDBKM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.09589196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H19NS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2"
},
{
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 { 597, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.09589196"
}
},
count {
heavy-atom 18,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}