PC-Compounds ::= {
{
id {
id cid 60691
},
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
},
element {
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19
},
aid2 {
2,
4,
9,
5,
8,
18,
19,
7,
20,
21,
6,
11,
10,
12,
13,
22,
23,
10,
24,
15,
16,
25,
14,
26,
17,
27,
28,
29,
30,
17,
33,
18,
31,
19,
32,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 79244, 10, -4 },
{ 43211, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46318, 10, -4 },
{ 52619, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 39639, 10, -4 },
{ 2, 10, 0 },
{ 62781, 10, -4 },
{ 66353, 10, -4 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 76138, 10, -4 },
{ 39385, 10, -4 },
{ 37742, 10, -4 },
{ 50143, 10, -4 },
{ 51787, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 35024, 10, -4 },
{ 35498, 10, -4 },
{ 44254, 10, -4 },
{ 5864, 10, -3 },
{ 64427, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 74492, 10, -4 },
{ 80279, 10, -4 }
},
y {
{ -1581, 10, -4 },
{ 7925, 10, -4 },
{ -7767, 10, -4 },
{ -9024, 10, -4 },
{ 10972, 10, -4 },
{ 20972, 10, -4 },
{ -18529, 10, -4 },
{ 15972, 10, -4 },
{ -3643, 10, -4 },
{ 24019, 10, -4 },
{ 5972, 10, -4 },
{ 25972, 10, -4 },
{ -25972, 10, -4 },
{ 10972, 10, -4 },
{ -13148, 10, -4 },
{ 38, 10, -2 },
{ 20972, 10, -4 },
{ -1521, 10, -3 },
{ 1738, 10, -4 },
{ -4145, 10, -4 },
{ -11944, 10, -4 },
{ -23408, 10, -4 },
{ -15609, 10, -4 },
{ 15972, 10, -4 },
{ 29912, 10, -4 },
{ -228, 10, -4 },
{ 32172, 10, -4 },
{ -21831, 10, -4 },
{ -30587, 10, -4 },
{ -30112, 10, -4 },
{ -17763, 10, -4 },
{ 9693, 10, -4 },
{ 7872, 10, -4 },
{ 24072, 10, -4 },
{ -21103, 10, -4 },
{ 6353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
6,
6,
8,
9,
9,
11,
12,
14,
15,
16
},
aid2 {
5,
8,
18,
19,
6,
11,
10,
12,
10,
15,
16,
14,
17,
17,
18,
19
}
}
}
}
}
},
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 { 275, 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 2
},
{
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 4
},
{
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 '00000371E07B00000000000000000000000000000001600000003C40
0000000000005801FC00001C00080000000C08C11E043EC0F2081000A003346744009284203102
2018D8203864980820E2C0D1D1842408608800C8C8071080800E00000000000200000000000000
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 "N-propyl-N-(4-pyridyl)indol-1-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-propyl-N-pyridin-4-yl-1-indolamine"
},
{
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-propyl-N-pyridin-4-ylindol-1-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-propyl-N-pyridin-4-ylindol-1-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-propyl-N-pyridin-4-yl-indol-1-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 "indol-1-yl-propyl-(4-pyridyl)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/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14
-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OTPPJICEBWOCKD-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 { 39, 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 "251.142247555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H17N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "251.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32"
},
{
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 { 211, 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 "251.142247555"
}
},
count {
heavy-atom 19,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}