PC-Compounds ::= {
{
id {
id cid 16122048
},
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 {
cl,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
24,
27,
27,
28,
28,
29
},
aid2 {
18,
21,
42,
23,
16,
19,
23,
15,
26,
38,
16,
25,
20,
24,
27,
20,
25,
41,
21,
26,
22,
44,
45,
25,
48,
49,
26,
50,
51,
14,
15,
16,
30,
17,
19,
31,
18,
21,
20,
18,
22,
32,
33,
34,
35,
36,
37,
39,
40,
24,
28,
29,
43,
29,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 18,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 13,
bottom 6,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 22,
bottom 18,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 15,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 16,
bottom 8,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 15,
bottom 9,
below 37,
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 {
{ 55931, 10, -4 },
{ 43183, 10, -4 },
{ 68829, 10, -4 },
{ 60169, 10, -4 },
{ 45569, 10, -4 },
{ 44838, 10, -4 },
{ 42849, 10, -4 },
{ 3313, 10, -3 },
{ 33517, 10, -4 },
{ 75694, 10, -4 },
{ 24148, 10, -4 },
{ 28949, 10, -4 },
{ 53601, 10, -4 },
{ 63488, 10, -4 },
{ 49613, 10, -4 },
{ 51509, 10, -4 },
{ 65526, 10, -4 },
{ 56968, 10, -4 },
{ 67539, 10, -4 },
{ 42849, 10, -4 },
{ 42164, 10, -4 },
{ 74658, 10, -4 },
{ 60169, 10, -4 },
{ 51509, 10, -4 },
{ 3393, 10, -3 },
{ 35621, 10, -4 },
{ 35478, 10, -4 },
{ 49417, 10, -4 },
{ 3953, 10, -3 },
{ 59277, 10, -4 },
{ 7194, 10, -3 },
{ 70349, 10, -4 },
{ 62169, 10, -4 },
{ 72904, 10, -4 },
{ 71194, 10, -4 },
{ 36236, 10, -4 },
{ 47946, 10, -4 },
{ 48683, 10, -4 },
{ 80842, 10, -4 },
{ 76163, 10, -4 },
{ 27756, 10, -4 },
{ 38158, 10, -4 },
{ 29412, 10, -4 },
{ 81356, 10, -4 },
{ 70676, 10, -4 },
{ 53557, 10, -4 },
{ 3643, 10, -3 },
{ 2, 10, 0 },
{ 22233, 10, -4 },
{ 3088, 10, -3 },
{ 22881, 10, -4 }
},
y {
{ -30566, 10, -4 },
{ 2599, 10, -4 },
{ 24739, 10, -4 },
{ 9739, 10, -4 },
{ -23167, 10, -4 },
{ -2631, 10, -4 },
{ 19739, 10, -4 },
{ 7647, 10, -4 },
{ -12371, 10, -4 },
{ -29701, 10, -4 },
{ -2489, 10, -4 },
{ -29596, 10, -4 },
{ -4979, 10, -4 },
{ -601, 10, -3 },
{ -14021, 10, -4 },
{ 4739, 10, -4 },
{ -15679, 10, -4 },
{ -2062, 10, -3 },
{ 3068, 10, -4 },
{ 9739, 10, -4 },
{ -7349, 10, -4 },
{ -19755, 10, -4 },
{ 19739, 10, -4 },
{ 24739, 10, -4 },
{ -41, 10, -3 },
{ -22147, 10, -4 },
{ 2641, 10, -3 },
{ 34457, 10, -4 },
{ 35488, 10, -4 },
{ 1347, 10, -4 },
{ -6909, 10, -4 },
{ -11784, 10, -4 },
{ -23995, 10, -4 },
{ -4, 10, -3 },
{ 8077, 10, -4 },
{ 15079, 10, -4 },
{ -5112, 10, -4 },
{ -28528, 10, -4 },
{ -20192, 10, -4 },
{ -1374, 10, -3 },
{ 10738, 10, -4 },
{ 623, 10, -3 },
{ 25131, 10, -4 },
{ -32227, 10, -4 },
{ -33341, 10, -4 },
{ 39072, 10, -4 },
{ 40857, 10, -4 },
{ 2119, 10, -4 },
{ -8386, 10, -4 },
{ -35488, 10, -4 },
{ -28323, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
14,
15,
16,
17,
18,
20,
21,
24,
27,
28
},
aid2 {
24,
27,
30,
31,
5,
6,
22,
1,
36,
2,
28,
29,
29
}
}
}
}
}
},
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 { 853, 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 6
},
{
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 1
},
{
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 '00000371E07BF0000400000000000000000000000001E2C408102C00
00000000160058018000001E02100800000D8BE196463D8093CC1200A801357774008280213702
2009D8A1B866D88A70F2C1DDB1D441086C9702D8C9A7B8D1F20E80000000000000000000000000
000001300009800000'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 "(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15
'-(aminomethyl)-16'-chloro-4-hydroxy-spiro[1,4-dihydroimidazole-5,17
'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-1
1'-one"
},
{
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 "(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15
'-(aminomethyl)-16'-chloro-4-hydroxy-11'-spiro[1,4-dihydroimidazole-5,17
'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]one"
},
{
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 "(1'R,4S,5R,5'S,14&ap
os;S,15'S,16'S,18'S)-2,3'-diam
ino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole
-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10
.014,18]octadeca-2,7,9-triene]-11'-one"
},
{
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 "(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15
'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17
'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-1
1'-one"
},
{
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 "(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-15'-(aminomethyl)-2,3
'-bis(azanyl)-16'-chloranyl-4-oxidanyl-spiro[1,4-dihydroimidazole-5,17
'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-1
1'-one"
},
{
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 "(1R,5S,5'S,14S,15S,16S,17R,18S)-2
',3-diamino-15-(aminomethyl)-16-chloro-5
'-hydroxy-spiro[2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2
,7,9-triene-17,4'-2-imidazoline]-11-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-2
6(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13
,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VYOQBYCIIJYKJA-VORKOXQSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -35, 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 "419.1584987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22ClN9O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C3(C2C45N1C(=O)C6=CC=CN6C4NC(=N5)N)C(N=C(N3)N)O)Cl
)CN"
},
{
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]2[C@H]([C@@H]([C@@]3([C@H]2[C@@]45N1C(=O)C6=CC=CN6
[C@@H]4NC(=N5)N)[C@@H](N=C(N3)N)O)Cl)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 { 172, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.1584987"
}
},
count {
heavy-atom 29,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}