PC-Compounds ::= {
{
id {
id cid 5382687
},
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
},
element {
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
5,
6,
22,
7,
13,
4,
5,
8,
6,
9,
7,
10,
14,
13,
23,
11,
24,
12,
25,
12,
26,
27,
28,
15,
29,
16,
30,
17,
18,
19,
31,
20,
32,
21,
33,
21,
34,
35
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 7,
lbottom 29,
right 15,
rtop 30,
rbottom 16,
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
},
conformers {
{
x {
{ 45274, 10, -4 },
{ 70547, 10, -4 },
{ 50274, 10, -4 },
{ 40274, 10, -4 },
{ 53364, 10, -4 },
{ 37183, 10, -4 },
{ 63518, 10, -4 },
{ 57123, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 67328, 10, -4 },
{ 66498, 10, -4 },
{ 76255, 10, -4 },
{ 79235, 10, -4 },
{ 72458, 10, -4 },
{ 88991, 10, -4 },
{ 75438, 10, -4 },
{ 91971, 10, -4 },
{ 85195, 10, -4 },
{ 45274, 10, -4 },
{ 55139, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 71459, 10, -4 },
{ 62296, 10, -4 },
{ 80456, 10, -4 },
{ 66409, 10, -4 },
{ 93193, 10, -4 },
{ 71236, 10, -4 },
{ 98021, 10, -4 },
{ 87042, 10, -4 }
},
y {
{ -6792, 10, -4 },
{ -18034, 10, -4 },
{ -2218, 10, -3 },
{ -2218, 10, -3 },
{ -1267, 10, -3 },
{ -1267, 10, -3 },
{ -10347, 10, -4 },
{ -30028, 10, -4 },
{ -30028, 10, -4 },
{ -10347, 10, -4 },
{ -2794, 10, -3 },
{ -18034, 10, -4 },
{ -2794, 10, -3 },
{ -801, 10, -4 },
{ 1391, 10, -4 },
{ 10936, 10, -4 },
{ 1829, 10, -3 },
{ 13128, 10, -4 },
{ 27836, 10, -4 },
{ 22674, 10, -4 },
{ 30028, 10, -4 },
{ -592, 10, -4 },
{ -35902, 10, -4 },
{ -35902, 10, -4 },
{ -4429, 10, -4 },
{ -32564, 10, -4 },
{ -16722, 10, -4 },
{ -32564, 10, -4 },
{ 3758, 10, -4 },
{ -3169, 10, -4 },
{ 16931, 10, -4 },
{ 8569, 10, -4 },
{ 32395, 10, -4 },
{ 24033, 10, -4 },
{ 35946, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
6,
8,
9,
10,
11,
16,
16,
17,
18,
19,
20
},
aid2 {
5,
6,
7,
13,
4,
5,
8,
6,
9,
7,
10,
13,
11,
12,
12,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 372, 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 1
},
{
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 1
},
{
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 '00000371C07B00000000000000000000000000000001600000003C60
8000000000005801FE00001C00100000000C08C11E043CC0F2C99000A003346744008280243112
2008D9203874980860E2C09191942008609000C8C8071080C00E80000000000200000000000000
040000000000000000'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)-styryl]-9H-pyrido[3,4-b]indole"
},
{
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)-2-phenylethenyl]-9H-pyrido[3,4-b]indole"
},
{
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)-2-phenylethenyl]-9H-pyrido[3,4-b]indo
le"
},
{
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)-2-phenylethenyl]-9H-pyrido[3,4-b]indole"
},
{
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)-2-phenylethenyl]-9H-pyrido[3,4-b]indole"
},
{
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)-styryl]-9H-beta-carboline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H14N2/c1-2-6-14(7-3-1)10-11-18-19-16(12-13-20-
18)15-8-4-5-9-17(15)21-19/h1-13,21H/b11-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WUOUVVQREBRKTE-ZHACJKMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "270.115698455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H14N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "270.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C=CC2=NC=CC3=C2NC4=CC=CC=C34"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)/C=C/C2=NC=CC3=C2NC4=CC=CC=C34"
},
{
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 { 287, 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 "270.115698455"
}
},
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 1,
tautomers -1
}
}
}