PC-Compounds ::= {
{
id {
id cid 6902105
},
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,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18
},
aid2 {
19,
8,
9,
15,
4,
18,
19,
35,
19,
36,
37,
7,
8,
10,
11,
9,
12,
14,
13,
20,
21,
22,
23,
24,
25,
16,
26,
17,
27,
18,
28,
29,
30,
31,
17,
32,
33,
34
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 4,
right 18,
rtop 14,
rbottom 34,
parity same,
type planar
},
planar {
left 8,
ltop 2,
lbottom 6,
right 14,
rtop 18,
rbottom 28,
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
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 58519, 10, -4 },
{ 59905, 10, -4 },
{ 51248, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 43996, 10, -4 },
{ 51815, 10, -4 },
{ 55783, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 79519, 10, -4 },
{ 103819, 10, -4 },
{ 94519, 10, -4 }
},
y {
{ -1767, 10, -4 },
{ -1154, 10, -4 },
{ -1767, 10, -4 },
{ -10427, 10, -4 },
{ -19087, 10, -4 },
{ 14941, 10, -4 },
{ 11893, 10, -4 },
{ 6893, 10, -4 },
{ 1893, 10, -4 },
{ 20805, 10, -4 },
{ 24457, 10, -4 },
{ 16893, 10, -4 },
{ -3107, 10, -4 },
{ 6893, 10, -4 },
{ -10659, 10, -4 },
{ 11893, 10, -4 },
{ 1893, 10, -4 },
{ -1767, 10, -4 },
{ -10427, 10, -4 },
{ 15782, 10, -4 },
{ 2444, 10, -3 },
{ 25827, 10, -4 },
{ 26362, 10, -4 },
{ 30356, 10, -4 },
{ 22551, 10, -4 },
{ 23093, 10, -4 },
{ -9307, 10, -4 },
{ 12263, 10, -4 },
{ -12585, 10, -4 },
{ -16552, 10, -4 },
{ -8733, 10, -4 },
{ 14993, 10, -4 },
{ -1207, 10, -4 },
{ -7136, 10, -4 },
{ -15796, 10, -4 },
{ -19087, 10, -4 },
{ -24457, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
12,
13,
16
},
aid2 {
9,
12,
13,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 414, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07380004000000000000000000000000001600000003000
00000000000058010000001C04180000000E08C1180433C083620000A402346340009200002102
010C8800186498082022C09191842008708800C8C8071080C00F80000000000200000000000000
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 "[(E)-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]
amino]thiourea"
},
{
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)-[(2Z)-2-(1,3,3-trimethyl-2-indolylidene)ethylidene]am
ino]thiourea"
},
{
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)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene
)ethylidene]amino]thiourea"
},
{
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)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]am
ino]thiourea"
},
{
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 "1-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]
amino]thiourea"
},
{
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 "[(E)-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]
amino]thiourea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H18N4S/c1-14(2)10-6-4-5-7-11(10)18(3)12(14)8-9
-16-17-13(15)19/h4-9H,1-3H3,(H3,15,17,19)/b12-8-,16-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OUCGHHBRDRHMIP-OOBCCFMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "274.12521776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H18N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.39"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=CC=CC=C2N(C1=CC=NNC(=S)N)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC\1(C2=CC=CC=C2N(/C1=C\C=N\NC(=S)N)C)C"
},
{
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 { 857, 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 "274.12521776"
}
},
count {
heavy-atom 19,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}