PC-Compounds ::= {
{
id {
id cid 67927930
},
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,
63,
64,
65,
66
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
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,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
31
},
aid2 {
17,
18,
29,
6,
7,
8,
11,
13,
14,
20,
29,
64,
9,
32,
33,
10,
34,
35,
11,
36,
37,
10,
38,
39,
40,
41,
12,
42,
43,
44,
45,
17,
19,
18,
21,
16,
22,
23,
24,
20,
46,
47,
26,
28,
25,
48,
49,
50,
30,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
27,
29,
27,
61,
62,
31,
63,
31,
65,
66
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 8,
bottom 12,
below 42,
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,
63,
64,
65,
66
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 81923, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 90641, 10, -4 },
{ 4609, 10, -3 },
{ 2991, 10, -3 },
{ 38, 10, -1 },
{ 43, 10, -1 },
{ 33, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 116602, 10, -4 },
{ 107961, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 99282, 10, -4 },
{ 29061, 10, -4 },
{ 125243, 10, -4 },
{ 121636, 10, -4 },
{ 111569, 10, -4 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 81962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4919, 10, -3 },
{ 51754, 10, -4 },
{ 24246, 10, -4 },
{ 2681, 10, -3 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 49065, 10, -4 },
{ 42352, 10, -4 },
{ 33648, 10, -4 },
{ 26936, 10, -4 },
{ 5203, 10, -3 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 103995, 10, -4 },
{ 111965, 10, -4 },
{ 64188, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 29132, 10, -4 },
{ 128364, 10, -4 },
{ 130601, 10, -4 },
{ 122123, 10, -4 },
{ 116278, 10, -4 },
{ 124756, 10, -4 },
{ 126993, 10, -4 },
{ 116926, 10, -4 },
{ 108448, 10, -4 },
{ 106212, 10, -4 },
{ 64188, 10, -4 },
{ 78678, 10, -4 },
{ 29132, 10, -4 },
{ 90665, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -30021, 10, -4 },
{ 221, 10, -4 },
{ 14979, 10, -4 },
{ -10021, 10, -4 },
{ -14746, 10, -4 },
{ 20857, 10, -4 },
{ 20857, 10, -4 },
{ 4979, 10, -4 },
{ 30368, 10, -4 },
{ 30368, 10, -4 },
{ -21, 10, -4 },
{ 4979, 10, -4 },
{ -15021, 10, -4 },
{ -15021, 10, -4 },
{ -9646, 10, -4 },
{ -14679, 10, -4 },
{ -25021, 10, -4 },
{ -25021, 10, -4 },
{ -9674, 10, -4 },
{ -9713, 10, -4 },
{ -9674, 10, -4 },
{ -4613, 10, -4 },
{ -18287, 10, -4 },
{ -1005, 10, -4 },
{ -14813, 10, -4 },
{ -30368, 10, -4 },
{ -25229, 10, -4 },
{ -30368, 10, -4 },
{ -9779, 10, -4 },
{ -14813, 10, -4 },
{ -25229, 10, -4 },
{ 15488, 10, -4 },
{ 23379, 10, -4 },
{ 23379, 10, -4 },
{ 15488, 10, -4 },
{ 6056, 10, -4 },
{ -847, 10, -4 },
{ 31657, 10, -4 },
{ 36534, 10, -4 },
{ 36534, 10, -4 },
{ 31657, 10, -4 },
{ -3121, 10, -4 },
{ -39, 10, -3 },
{ 8079, 10, -4 },
{ 10348, 10, -4 },
{ -19444, 10, -4 },
{ -19413, 10, -4 },
{ -3475, 10, -4 },
{ -4948, 10, -4 },
{ -4979, 10, -4 },
{ -3475, 10, -4 },
{ -997, 10, -3 },
{ -1492, 10, -4 },
{ 745, 10, -4 },
{ -21408, 10, -4 },
{ -23644, 10, -4 },
{ -15166, 10, -4 },
{ 2116, 10, -4 },
{ 4352, 10, -4 },
{ -4126, 10, -4 },
{ -36567, 10, -4 },
{ -2835, 10, -3 },
{ -36567, 10, -4 },
{ -20946, 10, -4 },
{ -11692, 10, -4 },
{ -2835, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
13,
14,
14,
17,
18,
19,
21,
25,
26,
28,
30
},
aid2 {
12,
17,
19,
18,
21,
26,
28,
25,
30,
27,
27,
31,
31
}
}
}
}
}
},
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 { 6, 10, 2 }
},
{
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 4
},
{
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 1
},
{
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 7
},
{
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 '00000371F07B20004000000000000000000000000001600000003C60
80000000000000B14000001E04100000000E28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008F10000040000001002000008000
000200000000000000'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 "N-(3,3-dimethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-
ethyl]phenothiazine-2-carboxamide"
},
{
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 "N-(3,3-dimethylbutyl)-10-[(2R)-1-(1-pyrrolidinyl)propan-2-
yl]-2-phenothiazinecarboxamide"
},
{
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 "N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-
1-ylpropan-2-yl]phenothiazine-2-carboxamide"
},
{
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 "N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-y
l]phenothiazine-2-carboxamide"
},
{
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 "N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-y
l]phenothiazine-2-carboxamide"
},
{
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 "N-(3,3-dimethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethy
l]phenothiazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H35N3OS/c1-19(18-28-15-7-8-16-28)29-21-9-5-6-1
0-23(21)31-24-12-11-20(17-22(24)29)25(30)27-14-13-26(2,3)4/h5-6,9-12,17,19H,7-
8,13-16,18H2,1-4H3,(H,27,30)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVNMRMSSLPAJTP-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "437.25008392"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H35N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCCC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCCC(C)(C
)C"
},
{
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 { 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 "437.25008392"
}
},
count {
heavy-atom 31,
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
}
}
}