PC-Compounds ::= {
{
id {
id cid 70288625
},
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,
52,
53
},
element {
cl,
cl,
cl,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
22,
52,
53,
15,
21,
11,
14,
34,
15,
16,
17,
18,
19,
20,
13,
21,
43,
24,
50,
51,
12,
15,
28,
13,
29,
30,
14,
31,
32,
33,
18,
35,
36,
19,
37,
38,
39,
40,
41,
42,
22,
23,
24,
25,
26,
44,
45,
46,
27,
47,
27,
48,
49
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 12,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 14,
bottom 12,
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,
52,
53
},
conformers {
{
x {
{ 62087, 10, -4 },
{ 0, 10, 0 },
{ 63533, 10, -4 },
{ 36106, 10, -4 },
{ 81009, 10, -4 },
{ 54472, 10, -4 },
{ 44766, 10, -4 },
{ 44766, 10, -4 },
{ 79198, 10, -4 },
{ 100899, 10, -4 },
{ 53426, 10, -4 },
{ 62562, 10, -4 },
{ 69253, 10, -4 },
{ 64253, 10, -4 },
{ 44766, 10, -4 },
{ 53426, 10, -4 },
{ 36106, 10, -4 },
{ 53426, 10, -4 },
{ 36106, 10, -4 },
{ 44766, 10, -4 },
{ 85076, 10, -4 },
{ 53426, 10, -4 },
{ 36106, 10, -4 },
{ 95021, 10, -4 },
{ 53426, 10, -4 },
{ 36106, 10, -4 },
{ 44766, 10, -4 },
{ 48227, 10, -4 },
{ 59462, 10, -4 },
{ 67578, 10, -4 },
{ 71475, 10, -4 },
{ 69917, 10, -4 },
{ 62337, 10, -4 },
{ 49864, 10, -4 },
{ 59532, 10, -4 },
{ 55547, 10, -4 },
{ 33985, 10, -4 },
{ 3, 10, 0 },
{ 55547, 10, -4 },
{ 59532, 10, -4 },
{ 3, 10, 0 },
{ 33985, 10, -4 },
{ 8172, 10, -3 },
{ 30737, 10, -4 },
{ 93312, 10, -4 },
{ 100594, 10, -4 },
{ 58796, 10, -4 },
{ 30737, 10, -4 },
{ 44766, 10, -4 },
{ 107065, 10, -4 },
{ 98377, 10, -4 },
{ 1, 10, 0 },
{ 73533, 10, -4 }
},
y {
{ 262, 10, -2 },
{ 57159, 10, -4 },
{ 114318, 10, -4 },
{ 712, 10, -2 },
{ 90744, 10, -4 },
{ 81145, 10, -4 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 73519, 10, -4 },
{ 88654, 10, -4 },
{ 712, 10, -2 },
{ 67133, 10, -4 },
{ 74564, 10, -4 },
{ 83224, 10, -4 },
{ 662, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 81609, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 80564, 10, -4 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 74577, 10, -4 },
{ 61763, 10, -4 },
{ 63488, 10, -4 },
{ 68776, 10, -4 },
{ 85746, 10, -4 },
{ 89121, 10, -4 },
{ 85294, 10, -4 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 42277, 10, -4 },
{ 35374, 10, -4 },
{ 67855, 10, -4 },
{ 243, 10, -2 },
{ 74604, 10, -4 },
{ 77846, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 88006, 10, -4 },
{ 94318, 10, -4 },
{ 57159, 10, -4 },
{ 114318, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
20,
20,
22,
23,
25,
26
},
aid2 {
15,
9,
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 484, 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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000600000000000000000000000001600000003C40
00000000000000010000001E0210000000082AC1902430C083C000008800255250008200002107
00088881886688086032C1D3B1D42008609600C8C8071C01000000000000000000100000000000
000020000000000000'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 "2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbo
nyl]pyrrolidin-3-yl]acetamide;dihydrochloride"
},
{
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 "2-amino-N-[(3R,5S)-5-[[4-(2-chlorophenyl)-1-piperazinyl]-o
xomethyl]-3-pyrrolidinyl]acetamide;dihydrochloride"
},
{
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 "2-amino-N-[(3R,5S)-5-[4-(2-chlorophen
yl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide;dihydrochloride"
},
{
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 "2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbo
nyl]pyrrolidin-3-yl]acetamide;dihydrochloride"
},
{
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 "2-azanyl-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazin-1-yl]ca
rbonylpyrrolidin-3-yl]ethanamide;dihydrochloride"
},
{
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 "2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbo
nyl]pyrrolidin-3-yl]acetamide;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H24ClN5O2.2ClH/c18-13-3-1-2-4-15(13)22-5-7-23(
8-6-22)17(25)14-9-12(11-20-14)21-16(24)10-19;;/h1-4,12,14,20H,5-11,19H2,(H,21,
24);2*1H/t12-,14+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QWWWNUSGHHGBOS-DAIKJZOUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.115208"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H26Cl3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3CC(CN3)NC(=O)CN.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1C2=CC=CC=C2Cl)C(=O)[C@@H]3C[C@H](CN3)NC(=O)CN.Cl.
Cl"
},
{
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 { 907, 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 "437.115208"
}
},
count {
heavy-atom 27,
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 3,
tautomers -1
}
}
}