PC-Compounds ::= {
{
id {
id cid 67927894
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
s,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
13,
14,
25,
6,
8,
9,
7,
11,
12,
25,
26,
55,
7,
10,
30,
31,
32,
13,
15,
14,
16,
33,
34,
35,
19,
36,
37,
20,
38,
39,
18,
21,
17,
40,
23,
41,
22,
25,
22,
42,
43,
44,
45,
46,
47,
48,
24,
49,
50,
24,
51,
52,
27,
53,
54,
28,
56,
57,
29,
58,
59,
60,
61,
62
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 10,
below 30,
parity clockwise,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 81923, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 90641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 107961, 10, -4 },
{ 116602, 10, -4 },
{ 125282, 10, -4 },
{ 5203, 10, -3 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 23234, 10, -4 },
{ 27219, 10, -4 },
{ 48781, 10, -4 },
{ 52766, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 },
{ 5286, 10, -3 },
{ 4666, 10, -3 },
{ 4046, 10, -3 },
{ 29132, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 90665, 10, -4 },
{ 103995, 10, -4 },
{ 111965, 10, -4 },
{ 120569, 10, -4 },
{ 112599, 10, -4 },
{ 122203, 10, -4 },
{ 130663, 10, -4 },
{ 128361, 10, -4 }
},
y {
{ -29827, 10, -4 },
{ 415, 10, -4 },
{ -9827, 10, -4 },
{ 15173, 10, -4 },
{ -14552, 10, -4 },
{ 173, 10, -4 },
{ 5173, 10, -4 },
{ -14827, 10, -4 },
{ -14827, 10, -4 },
{ 5173, 10, -4 },
{ 20173, 10, -4 },
{ 20173, 10, -4 },
{ -24827, 10, -4 },
{ -24827, 10, -4 },
{ -948, 10, -3 },
{ -948, 10, -3 },
{ -14619, 10, -4 },
{ -30173, 10, -4 },
{ 30173, 10, -4 },
{ 30173, 10, -4 },
{ -30173, 10, -4 },
{ -25035, 10, -4 },
{ -14619, 10, -4 },
{ -25035, 10, -4 },
{ -9585, 10, -4 },
{ -9518, 10, -4 },
{ -14485, 10, -4 },
{ -9452, 10, -4 },
{ -14418, 10, -4 },
{ -2927, 10, -4 },
{ 625, 10, -3 },
{ -653, 10, -4 },
{ -196, 10, -4 },
{ 8273, 10, -4 },
{ 10543, 10, -4 },
{ 2125, 10, -3 },
{ 14347, 10, -4 },
{ 14347, 10, -4 },
{ 2125, 10, -3 },
{ -328, 10, -3 },
{ -328, 10, -3 },
{ -36373, 10, -4 },
{ 30173, 10, -4 },
{ 36373, 10, -4 },
{ 30173, 10, -4 },
{ 30173, 10, -4 },
{ 36373, 10, -4 },
{ 30173, 10, -4 },
{ -36373, 10, -4 },
{ -28156, 10, -4 },
{ -11498, 10, -4 },
{ -28156, 10, -4 },
{ -4754, 10, -4 },
{ -4784, 10, -4 },
{ -20752, 10, -4 },
{ -1925, 10, -3 },
{ -19219, 10, -4 },
{ -4687, 10, -4 },
{ -4718, 10, -4 },
{ -198, 10, -2 },
{ -17498, 10, -4 },
{ -9037, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
8,
8,
9,
9,
13,
14,
15,
16,
17,
18,
21,
23
},
aid2 {
10,
13,
15,
14,
16,
18,
21,
17,
23,
22,
22,
24,
24
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 512, 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 4
},
{
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 1
},
{
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 9
},
{
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 '00000371F07B20004000000000000000000000000000000000003C60
80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(1R)-2-(diethylamino)-1-methyl-ethyl]phenothia
zine-2-carboxamide"
},
{
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 "N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]-2-phenothiaz
inecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl
]phenothiazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(1R)-2-(diethylamino)-1-methyl-ethyl]phenothia
zine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H33N3OS/c1-5-8-15-25-24(28)19-13-14-23-21(16-1
9)27(18(4)17-26(6-2)7-3)20-11-9-10-12-22(20)29-23/h9-14,16,18H,5-8,15,17H2,1-4
H3,(H,25,28)/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XOOKBGUQABKIAE-GOSISDBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 55, 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 "411.23443386"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H33N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN(CC)CC"
},
{
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 { 609, 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 "411.23443386"
}
},
count {
heavy-atom 29,
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
}
}
}