PC-Compounds ::= {
{
id {
id cid 11639724
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
element {
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
6,
9,
32,
13,
15,
40,
10,
21,
13,
22,
28,
30,
11,
14,
31,
8,
10,
15,
12,
16,
12,
17,
13,
19,
20,
33,
34,
35,
36,
37,
18,
38,
18,
39,
41,
23,
42,
24,
43,
22,
25,
44,
26,
45,
26,
46,
27,
28,
47,
29,
48,
49,
30,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 14,
bottom 11,
below 31,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 98547, 10, -4 },
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 101653, 10, -4 },
{ 72764, 10, -4 },
{ 7587, 10, -3 },
{ 88762, 10, -4 },
{ 63301, 10, -4 },
{ 111439, 10, -4 },
{ 85655, 10, -4 },
{ 63301, 10, -4 },
{ 94975, 10, -4 },
{ 786, 10, -2 },
{ 69192, 10, -4 },
{ 82083, 10, -4 },
{ 72298, 10, -4 },
{ 118117, 10, -4 },
{ 114545, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 127902, 10, -4 },
{ 12433, 10, -3 },
{ 3732, 10, -3 },
{ 131009, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 95587, 10, -4 },
{ 102687, 10, -4 },
{ 89796, 10, -4 },
{ 9959, 10, -3 },
{ 90834, 10, -4 },
{ 9036, 10, -3 },
{ 848, 10, -2 },
{ 63125, 10, -4 },
{ 84009, 10, -4 },
{ 7469, 10, -3 },
{ 68158, 10, -4 },
{ 116191, 10, -4 },
{ 110405, 10, -4 },
{ 40611, 10, -4 },
{ 132043, 10, -4 },
{ 126256, 10, -4 },
{ 137075, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 10994, 10, -4 },
{ -28236, 10, -4 },
{ -10188, 10, -4 },
{ -30188, 10, -4 },
{ -10188, 10, -4 },
{ 20499, 10, -4 },
{ -12141, 10, -4 },
{ -2636, 10, -4 },
{ 8932, 10, -4 },
{ -15188, 10, -4 },
{ 22561, 10, -4 },
{ -573, 10, -4 },
{ -25188, 10, -4 },
{ 27942, 10, -4 },
{ -20188, 10, -4 },
{ 4807, 10, -4 },
{ 16375, 10, -4 },
{ 14313, 10, -4 },
{ 15118, 10, -4 },
{ 32066, 10, -4 },
{ -15188, 10, -4 },
{ -25188, 10, -4 },
{ 1718, 10, -3 },
{ 34129, 10, -4 },
{ -10188, 10, -4 },
{ 26686, 10, -4 },
{ -188, 10, -4 },
{ -15188, 10, -4 },
{ 4812, 10, -4 },
{ -188, 10, -4 },
{ 19221, 10, -4 },
{ 6379, 10, -4 },
{ -5188, 10, -4 },
{ 32083, 10, -4 },
{ 32557, 10, -4 },
{ 23802, 10, -4 },
{ -20188, 10, -4 },
{ 3529, 10, -4 },
{ 22268, 10, -4 },
{ -34129, 10, -4 },
{ 18927, 10, -4 },
{ 9225, 10, -4 },
{ 36681, 10, -4 },
{ -28288, 10, -4 },
{ 12566, 10, -4 },
{ 40022, 10, -4 },
{ 27964, 10, -4 },
{ 2912, 10, -4 },
{ -21388, 10, -4 },
{ 11012, 10, -4 },
{ 2912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
16,
17,
19,
20,
21,
23,
24,
25,
25,
27,
29
},
aid2 {
13,
15,
10,
21,
13,
22,
28,
30,
1,
10,
15,
12,
16,
12,
17,
13,
19,
20,
18,
18,
23,
24,
22,
26,
26,
27,
28,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 536, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B80000000000000000000000000000001600000003C78
8100000000005801FE00001C00100000000C28C11F043FF0BEC99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80000040000000000000008000
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 "N-[(1S)-1-phenylethyl]-3-[2-(3-pyridyl)-5H-pyrrolo[2,3-b]p
yrazin-7-yl]aniline"
},
{
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 "N-[(1S)-1-phenylethyl]-3-[2-(3-pyridinyl)-5H-pyrrolo[2,3-b
]pyrazin-7-yl]aniline"
},
{
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 "N-[(1S)-1-phenylethyl]-3-(2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline"
},
{
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 "N-[(1S)-1-phenylethyl]-3-(2-pyridin-3-yl-5H-pyrrolo[2,3-b]
pyrazin-7-yl)aniline"
},
{
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 "N-[(1S)-1-phenylethyl]-3-(2-pyridin-3-yl-5H-pyrrolo[2,3-b]
pyrazin-7-yl)aniline"
},
{
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 "[(1S)-1-phenylethyl]-[3-[2-(3-pyridyl)-5H-pyrrolo[2,3-b]py
razin-7-yl]phenyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H21N5/c1-17(18-7-3-2-4-8-18)29-21-11-5-9-19(13
-21)22-15-27-25-24(22)30-23(16-28-25)20-10-6-12-26-14-20/h2-17,29H,1H3,(H,27,2
8)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MANUGXCQYSRHRT-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "391.17969569"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CN=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CN
=CC=C5"
},
{
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 { 665, 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 "391.17969569"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}