PC-Compounds ::= {
{
id {
id cid 70173002
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
20,
13,
19,
9,
12,
32,
13,
14,
15,
16,
17,
18,
11,
19,
41,
22,
48,
49,
10,
13,
26,
11,
27,
28,
12,
29,
30,
31,
16,
33,
34,
17,
35,
36,
37,
38,
39,
40,
20,
21,
22,
23,
24,
42,
43,
44,
25,
45,
25,
46,
47
},
order {
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 9,
above 4,
top 10,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 12,
below 29,
parity any,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 64903, 10, -4 },
{ 38366, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63092, 10, -4 },
{ 84793, 10, -4 },
{ 3732, 10, -3 },
{ 46456, 10, -4 },
{ 53147, 10, -4 },
{ 48147, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 6897, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 78916, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 32121, 10, -4 },
{ 43356, 10, -4 },
{ 51472, 10, -4 },
{ 55369, 10, -4 },
{ 53811, 10, -4 },
{ 46231, 10, -4 },
{ 33758, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 65614, 10, -4 },
{ 14631, 10, -4 },
{ 77207, 10, -4 },
{ 84488, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 90959, 10, -4 },
{ 82272, 10, -4 }
},
y {
{ -24059, 10, -4 },
{ 20941, 10, -4 },
{ 40486, 10, -4 },
{ 30886, 10, -4 },
{ 5941, 10, -4 },
{ -14059, 10, -4 },
{ 2326, 10, -3 },
{ 38395, 10, -4 },
{ 20941, 10, -4 },
{ 16874, 10, -4 },
{ 24305, 10, -4 },
{ 32965, 10, -4 },
{ 15941, 10, -4 },
{ 941, 10, -4 },
{ 941, 10, -4 },
{ -9059, 10, -4 },
{ -9059, 10, -4 },
{ -24059, 10, -4 },
{ 3135, 10, -3 },
{ -29059, 10, -4 },
{ -29059, 10, -4 },
{ 30305, 10, -4 },
{ -39059, 10, -4 },
{ -39059, 10, -4 },
{ -44059, 10, -4 },
{ 24318, 10, -4 },
{ 11504, 10, -4 },
{ 13229, 10, -4 },
{ 18517, 10, -4 },
{ 35487, 10, -4 },
{ 38862, 10, -4 },
{ 35035, 10, -4 },
{ -136, 10, -4 },
{ 6767, 10, -4 },
{ 6767, 10, -4 },
{ -136, 10, -4 },
{ -14885, 10, -4 },
{ -7982, 10, -4 },
{ -7982, 10, -4 },
{ -14885, 10, -4 },
{ 17596, 10, -4 },
{ -25959, 10, -4 },
{ 24345, 10, -4 },
{ 27587, 10, -4 },
{ -42159, 10, -4 },
{ -42159, 10, -4 },
{ -50259, 10, -4 },
{ 37747, 10, -4 },
{ 44059, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
18,
18,
20,
21,
23,
24
},
aid2 {
13,
7,
20,
21,
23,
24,
25,
25
}
}
}
}
}
},
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 3
},
{
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 '00000371E07BB0000400000000000000000000000001600000003C40
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-[(5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl
]pyrrolidin-3-yl]acetamide"
},
{
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-[(5S)-5-[[4-(2-chlorophenyl)-1-piperazinyl]-oxom
ethyl]-3-pyrrolidinyl]acetamide"
},
{
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-[(5S)-5-[4-(2-chlorophenyl)piperaz
ine-1-carbonyl]pyrrolidin-3-yl]acetamide"
},
{
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-[(5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl
]pyrrolidin-3-yl]acetamide"
},
{
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-[(5S)-5-[4-(2-chlorophenyl)piperazin-1-yl]carbo
nylpyrrolidin-3-yl]ethanamide"
},
{
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-[(5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl
]pyrrolidin-3-yl]acetamide"
},
{
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/c18-13-3-1-2-4-15(13)22-5-7-23(8-6-2
2)17(25)14-9-12(11-20-14)21-16(24)10-19/h1-4,12,14,20H,5-11,19H2,(H,21,24)/t12
?,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBMAXKXNYMEFSV-PYMCNQPYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "365.1618527"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H24ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.9"
},
{
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"
},
{
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]3CC(CN3)NC(=O)CN"
},
{
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 "365.1618527"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}