PC-Compounds ::= {
{
id {
id cid 51882036
},
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
},
element {
s,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
14,
5,
6,
7,
23,
12,
14,
42,
14,
15,
43,
8,
11,
24,
9,
25,
26,
12,
13,
27,
10,
28,
29,
10,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
16,
44,
45,
17,
46,
47,
18,
19,
20,
48,
21,
49,
22,
50,
22,
51,
52
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 8,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 13,
bottom 12,
below 27,
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
},
conformers {
{
x {
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2232, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 5232, 10, -3 },
{ 4732, 10, -3 },
{ 4042, 10, -3 },
{ 2866, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2922, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 4207, 10, -3 },
{ 4207, 10, -3 },
{ 2232, 10, -3 },
{ 1612, 10, -3 },
{ 2232, 10, -3 },
{ 2612, 10, -3 },
{ 2612, 10, -3 },
{ 4207, 10, -3 },
{ 4207, 10, -3 },
{ 27571, 10, -4 },
{ 27571, 10, -4 },
{ 2612, 10, -3 },
{ 5042, 10, -3 },
{ 3422, 10, -3 },
{ 5852, 10, -3 },
{ 5042, 10, -3 }
},
y {
{ -134, 10, -3 },
{ 33301, 10, -4 },
{ 7321, 10, -4 },
{ -1, 10, 0 },
{ 38301, 10, -4 },
{ 38301, 10, -4 },
{ 24641, 10, -4 },
{ 48301, 10, -4 },
{ 48301, 10, -4 },
{ 53301, 10, -4 },
{ 33301, 10, -4 },
{ 15981, 10, -4 },
{ 24641, 10, -4 },
{ -134, 10, -3 },
{ -1866, 10, -3 },
{ -2732, 10, -3 },
{ -35981, 10, -4 },
{ -44641, 10, -4 },
{ -35981, 10, -4 },
{ -53301, 10, -4 },
{ -44641, 10, -4 },
{ -53301, 10, -4 },
{ 27932, 10, -4 },
{ 32101, 10, -4 },
{ 32475, 10, -4 },
{ 39378, 10, -4 },
{ 3001, 10, -3 },
{ 54127, 10, -4 },
{ 47225, 10, -4 },
{ 47225, 10, -4 },
{ 54127, 10, -4 },
{ 58051, 10, -4 },
{ 58051, 10, -4 },
{ 38671, 10, -4 },
{ 30201, 10, -4 },
{ 27932, 10, -4 },
{ 11995, 10, -4 },
{ 19966, 10, -4 },
{ 30841, 10, -4 },
{ 24641, 10, -4 },
{ 18441, 10, -4 },
{ 7321, 10, -4 },
{ -1, 10, 0 },
{ -22646, 10, -4 },
{ -14675, 10, -4 },
{ -23335, 10, -4 },
{ -31306, 10, -4 },
{ -44641, 10, -4 },
{ -30611, 10, -4 },
{ -58671, 10, -4 },
{ -44641, 10, -4 },
{ -58671, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
17,
17,
18,
19,
20,
21
},
aid2 {
11,
13,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 328, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B00004000000000000000000000000000000000003C40
00000000000000010000001C04100000000C28C11804330083C000008402204200000200002000
090888800800888860228091119420002890028888071080800E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(2-
phenylethyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methyl-1-piperidin-1-iumyl]propyl]-3-(2-
phenylethyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methylpiperidin-1-ium-1-yl
]propyl]-3-(2-phenylethyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(2-
phenylethyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(2-
phenylethyl)thiourea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2S)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-phe
nethyl-thiourea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H29N3S/c1-15-8-6-7-13-21(15)16(2)14-20-18(22)1
9-12-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H2,19,20,22)/p+1/
t15-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CHKMZPFQMBKFDN-CVEARBPZSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 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 "320.21604414"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H30N3S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCCC[NH+]1C(C)CNC(=S)NCCC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CCCC[NH+]1[C@@H](C)CNC(=S)NCCC2=CC=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 606, 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 "320.21604414"
}
},
count {
heavy-atom 22,
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
}
}
}