PC-Compounds ::= {
{
id {
id cid 24850915
},
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
},
element {
o,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18
},
aid2 {
15,
38,
8,
9,
27,
7,
11,
28,
12,
17,
17,
39,
40,
7,
8,
10,
19,
9,
20,
21,
22,
23,
24,
12,
25,
26,
13,
29,
30,
14,
15,
31,
32,
16,
33,
34,
35,
18,
36,
18,
37
},
order {
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 9,
bottom 6,
below 20,
parity counterclockwise,
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,
38,
39,
40
},
conformers {
{
x {
{ 25896, 10, -4 },
{ 49464, 10, -4 },
{ 49076, 10, -4 },
{ 86271, 10, -4 },
{ 103592, 10, -4 },
{ 6029, 10, -3 },
{ 51155, 10, -4 },
{ 59245, 10, -4 },
{ 44464, 10, -4 },
{ 68951, 10, -4 },
{ 39565, 10, -4 },
{ 77611, 10, -4 },
{ 37486, 10, -4 },
{ 77611, 10, -4 },
{ 27976, 10, -4 },
{ 86271, 10, -4 },
{ 94932, 10, -4 },
{ 94932, 10, -4 },
{ 6549, 10, -3 },
{ 55973, 10, -4 },
{ 65445, 10, -4 },
{ 59893, 10, -4 },
{ 39448, 10, -4 },
{ 40315, 10, -4 },
{ 64966, 10, -4 },
{ 72936, 10, -4 },
{ 46942, 10, -4 },
{ 53683, 10, -4 },
{ 38702, 10, -4 },
{ 33369, 10, -4 },
{ 38349, 10, -4 },
{ 43682, 10, -4 },
{ 72242, 10, -4 },
{ 27113, 10, -4 },
{ 21779, 10, -4 },
{ 86271, 10, -4 },
{ 100301, 10, -4 },
{ 2, 10, 0 },
{ 108961, 10, -4 },
{ 103592, 10, -4 }
},
y {
{ -27682, 10, -4 },
{ 23934, 10, -4 },
{ -1939, 10, -4 },
{ 691, 10, -3 },
{ 691, 10, -3 },
{ 1191, 10, -3 },
{ 7842, 10, -4 },
{ 21855, 10, -4 },
{ 15274, 10, -4 },
{ 691, 10, -3 },
{ -5029, 10, -4 },
{ 1191, 10, -3 },
{ -14811, 10, -4 },
{ 2191, 10, -3 },
{ -17901, 10, -4 },
{ 2691, 10, -3 },
{ 1191, 10, -3 },
{ 2191, 10, -3 },
{ 15287, 10, -4 },
{ 3941, 10, -4 },
{ 21855, 10, -4 },
{ 28021, 10, -4 },
{ 18918, 10, -4 },
{ 10666, 10, -4 },
{ 216, 10, -3 },
{ 216, 10, -3 },
{ 29598, 10, -4 },
{ -6088, 10, -4 },
{ 1111, 10, -4 },
{ -4813, 10, -4 },
{ -2095, 10, -3 },
{ -15027, 10, -4 },
{ 2501, 10, -3 },
{ -11761, 10, -4 },
{ -17684, 10, -4 },
{ 3311, 10, -3 },
{ 2501, 10, -3 },
{ -29598, 10, -4 },
{ 1001, 10, -3 },
{ 71, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
12,
14,
16,
17
},
aid2 {
12,
17,
10,
3,
14,
16,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 239, 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 5
},
{
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 4
},
{
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 '00000371E073A0000000000000000000000000000001600000002C00
00000000000000018000001E00100800000D28E1960631B092C81200A001266264008280292102
200898A03864988870E2C0D191946008629002C8C8271080C00E00000000000000000000000000
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 "3-[[(3R,4S)-4-[(6-amino-2-pyridyl)methyl]pyrrolidin-3-yl]a
mino]propan-1-ol"
},
{
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 "3-[[(3R,4S)-4-[(6-amino-2-pyridinyl)methyl]-3-pyrrolidinyl
]amino]-1-propanol"
},
{
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 "3-[[(3R,4S)-4-[(6-aminopyridin-2-yl)methyl]p
yrrolidin-3-yl]amino]propan-1-ol"
},
{
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 "3-[[(3R,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl
]amino]propan-1-ol"
},
{
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 "3-[[(3R,4S)-4-[(6-azanylpyridin-2-yl)methyl]pyrrolidin-3-y
l]amino]propan-1-ol"
},
{
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 "3-[[(3R,4S)-4-[(6-amino-2-pyridyl)methyl]pyrrolidin-3-yl]a
mino]propan-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10
)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SJAGNBCHAAJNEQ-JQWIXIFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "250.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "250.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(CN1)NCCCO)CC2=NC(=CC=C2)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H](CN1)NCCCO)CC2=NC(=CC=C2)N"
},
{
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 { 832, 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 "250.17936134"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}