Datasets:
kjappelbaum
/
chemnlp-opv

Dataset card Data Studio Files
xet
 Community
ID No.
int64
1
1.2k
Nickname
stringlengths
1
22
Ref. No
stringlengths
2
4
PCE_max(%)
float64
0.01
10.7
PCE_ave(%)
float64
0.01
10.5
Voc (V)
float64
0.2
1.09
Jsc (mA cm^2)
float64
0.11
23.5
FF
float64
0.25
0.77
Mw (kg mol^-1)
float64
3.9
2.54k
Mn (kg mol^-1)
stringlengths
1
5
PDI (=Mw/Mn)
stringlengths
1
5
Monomer (g mol^-1)
int64
196
3.14k
-HOMO (eV)
float64
4.24
6.18
-LUMO (eV)
float64
2.3
4.9
bandgap(eV)
float64
1
2.4
SMILES
stringlengths
21
458
1
PBTTT-C14
S1
2.34
2.34
0.53
9.37
0.48
46.2
22.0
2.10
724
5.1
3.1
1.88
CC1=CC(CCCCCCCCCCCCCC)=C(C2=CC3=C(S2)C=C(C4=C(CCCCCCCCCCCCCC)C=C(C)S4)S3)S1
2
PCDTBT
S2
3.6
3.6
0.89
6.92
0.63
73
37.0
1.97
731
5.5
3.6
1.88
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C57)S4)=C2)=C3C=C1
3
PCPDTBT
S3
5.12
5.12
0.61
15.73
0.53
47.6
26.6
1.79
564
5.3
3.55
1.43
CC1=CC(C(CC(CCCC)CC)(CC(CCCC)CC)C2=C3SC(C4=CC=C(C)C5=NSN=C45)=C2)=C3S1
4
PffBT4T-2OD
S4
10.5
10.2
0.77
18.4
0.74
93.7
47.5
1.97
1,089
5.34
3.69
1.65
CC1=C(CC(CCCCCCCC)CCCCCCCCCC)C=C(C2=C(F)C(F)=C(C3=CC(CC(CCCCCCCCCC)CCCCCCCC)=C(C4=CC=C(C5=CC=C(C)S5)S4)S3)C6=NSN=C62)S1
5
PffBT4T-2OD
S4
10.4
10
0.77
18.2
0.74
52.9
28.2
1.88
1,089
5.2
3.57
1.63
CC1=C(CC(CCCCCCCC)CCCCCCCCCC)C=C(C2=CC=C(C3=CC(CC(CCCCCCCC)CCCCCCCCCC)=C(C4=CC(F)=C(C5=C(F)C=C(C)S5)S4)S3)C6=NSN=C62)S1
6
PffBT4T-2OD
S4
9
9
0.76
17.9
0.65
71.7
38.9
1.84
1,089
5.34
3.69
1.65
CC1=C(CC(CCCCCCCC)CCCCCCCCCC)C=C(C2=C(F)C(F)=C(C3=CC(CC(CCCCCCCCCC)CCCCCCCC)=C(C4=CC=C(C5=CC=C(C)S5)S4)S3)C6=NSN=C62)S1
7
PffBT4T-2OD
S4
7.7
7.7
0.72
16.7
0.63
29.5
16.6
1.78
1,089
5.34
3.69
1.65
CC1=C(CC(CCCCCCCC)CCCCCCCCCC)C=C(C2=C(F)C(F)=C(C3=CC(CC(CCCCCCCCCC)CCCCCCCC)=C(C4=CC=C(C5=CC=C(C)S5)S4)S3)C6=NSN=C62)S1
8
PNTz4T-2OD
S4
10.1
9.7
0.76
19.8
0.68
49.9
30.2
1.65
1,161
5.24
3.71
1.53
CC1=C(C[C@@H](CCCCCCCC)CCCCCCCCCC)C=C(C2=CC(C3=NSN=C3C(C4=CC(CC(CCCCCCCC)CCCCCCCCCC)=C(C5=CC=C(C6=CC=C(C)S6)S5)S4)=C7)=C7C8=NSN=C82)S1
9
PBDTTT-CF
S5
7.73
7.4
0.76
15.2
0.669
68
-
-
756
5.22
3.45
1.65
O=C(CCCCCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)=C2S1
10
PSBTBT
S6
5.1
4.7
0.68
12.7
0.55
21.6
18.0
1.20
580
5.05
3.27
1.45
CC1=CC([Si](CC(CCCC)CC)(CC(CC)CCCC)C2=C3SC(C4=CC=C(C)C5=NSN=C45)=C2)=C3S1
11
PNTz4T
S7
10.1
9.77
0.71
19.4
0.734
126.2
52.6
2.40
1,273
5.14
3.46
1.56
CC1=CC=C(C2=C(CC(CCCCCCCCCC)CCCCCCCCCCCC)C=C(C3=CC(C4=NSN=C4C(C5=CC(CC(CCCCCCCCCCCC)CCCCCCCCCC)=C(C6=CC=C(C)S6)S5)=C7)=C7C8=NSN=C83)S2)S1
12
PSEHTT
S8
5.62
5.52
0.67
13.18
0.64
132.2
33.9
3.90
974
5.1
3.3
1.77
CC1=CC(CC(CC)CCCC)=C(C2=NC(SC(C3=C(CC(CCCC)CC)C=C(C4=CC([Si](CC(CC)CCCC)(CC(CCCC)CC)C5=C6SC(C)=C5)=C6S4)S3)=N7)=C7S2)S1
13
PNOz4T
S9
8.9
8.5
0.96
14.5
0.64
417
57.2
7.28
1,241
5.48
3.65
1.52
CC1=CC=C(C2=C(CC(CCCCCCCCCC)CCCCCCCCCCCC)C=C(C3=CC(C4=NON=C4C(C5=CC(CC(CCCCCCCCCCCC)CCCCCCCCCC)=C(C6=CC=C(C)S6)S5)=C7)=C7C8=NON=C83)S2)S1
14
P3HT
S10
4.4
4.4
0.51
15
0.575
21.1
1.2
1.82
196
5.2
3.27
1.93
CC1=CC(CCCCCC)=C(C)S1
15
PQT-12
S11
1.15
1.15
0.61
4.31
0.44
11.2
9.5
1.18
694
5.1
3.1
1.93
CC1=CC(CCCCCCCCCCCC)=C(C2=CC=C(C3=CC=C(C4=C(CCCCCCCCCCCC)C=C(C)S4)S3)S2)S1
16
PQT-12
S11
0.83
0.83
0.54
4.3
0.36
47
39.0
1.21
694
5.1
3.1
1.93
CC1=CC(CCCCCCCCCCCC)=C(C2=CC=C(C3=CC=C(C4=C(CCCCCCCCCCCC)C=C(C)S4)S3)S2)S1
17
PTB7-Th
S12
7.64
7.64
0.79
14.02
0.691
124
72.9
1.70
918
5.22
3.64
1.58
O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1
18
PTB7-Th
S12
7.02
7.02
0.79
13.02
0.69
78
24.0
2.60
918
5.22
3.64
1.58
O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1
19
PTB7-Th
S12
5.9
5.9
0.77
12.16
0.63
249
40.0
3.70
918
5.22
3.64
1.58
O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1
20
PTB7-Th
S12
5.35
5.35
0.77
11.63
0.6
375
48.0
4.70
918
5.22
3.64
1.58
O=C(OCC(CC)CCCC)C1=C(F)C2=C(C)SC(C3=CC4=C(C(C5=CC=C(CC(CC)CCCC)S5)=C(C=C(C)S6)C6=C4C7=CC=C(CC(CC)CCCC)S7)S3)=C2S1
21
PTB7
S13
7.4
7.4
0.74
14.5
0.69
97.5
46.4
2.10
786
5.15
3.31
1.72
CC1=C(C(F)=C(C(OCC(CC)CCCC)=O)S2)C2=C(C3=CC4=C(OCC(CCCC)CC)C(SC(C)=C5)=C5C(OCC(CCCC)CC)=C4S3)S1
22
PPDTBT
S14
5.08
4.89
0.81
10.4
0.61
42.7
17.8
2.40
885
5.29
3.57
1.72
CC(S1)=CC=C1C2=C(OCC(CCCCCC)CCCCCCCC)C=C(C3=CC=C(C4=CC=C(C)C5=NSN=C45)S3)C(OCC(CCCCCCCC)CCCCCC)=C2
23
PPDTFBT
S14
5.11
5.02
0.81
10.2
0.62
71.5
29.8
2.40
903
5.35
3.63
1.72
CC(S1)=CC=C1C2=C(OCC(CCCCCC)CCCCCCCC)C=C(C3=CC=C(C4=C(F)C=C(C)C5=NSN=C45)S3)C(OCC(CCCCCCCC)CCCCCC)=C2
24
PPDT2FBT
S14
7.26
7.06
0.86
11.4
0.74
119.3
42.6
2.80
921
5.45
3.69
1.76
CC(S1)=CC=C1C2=C(OCC(CCCCCC)CCCCCCCC)C=C(C3=CC=C(C4=C(F)C(F)=C(C)C5=NSN=C45)S3)C(OCC(CCCCCCCC)CCCCCC)=C2
25
PCz
S15
0.07
0.07
0.71
0.26
0.37
75.5
39.1
1.93
531
5.6
3.6
2
CC1=CC(N(CC(CCCCCCCCCCCC)CCCCCCCCCC)C2=C3C=CC(C)=C2)=C3C=C1
26
PCV
S16
0.4
0.4
0.85
0.889
0.464
3.9
2.8
1.40
425
5.61
2.83
2.3
CC1=CC(N(C2=CC=C(OCCCCCCCC)C=C2)C3=C4C=CC(/C=C/C)=C3)=C4C=C1
27
PCVT
S16
0.4
0.4
0.7
1.076
0.445
5.7
4.1
1.40
533
5.52
2.92
2.2
C/C=C/C1=CC(N(C2=CC=C(OCCCCCCCC)C=C2)C3=C4C=CC(/C=C/C5=CC=C(C)S5)=C3)=C4C=C1
28
PCVTT
S16
0.3
0.3
0.55
0.859
0.484
7.8
3.7
2.10
840
5.49
3.02
2.1
C/C=C/C1=CC(N(C2=CC=C(OCCCCCCCC)C=C2)C3=C4C=CC(/C=C/C5=C(CCCCCCCC)C=C(C6=CC(CCCCCCCC)=C(C)S6)S5)=C3)=C4C=C1
29
PCVTTTT
S16
0.2
0.2
0.5
0.761
0.432
8.2
4.3
1.90
1,003
5.4
2.96
2
C/C=C/C1=CC(N(C2=CC=C(OCCCCCCCC)C=C2)C3=C4C=CC(/C=C/C5=C(CCCCCCCC)C=C(C6=CC=C(C7=CC=C(C8=CC(CCCCCCCC)=C(C)S8)S7)S6)S5)=C3)=C4C=C1
30
PCPTDO
S16
0.8
0.8
0.8
1.558
0.546
4.3
3.3
1.30
1,061
5.5
3.5
1.7
C/C=C/C1=CC(N(C2=CC=C(OCCCCCCCC)C=C2)C3=C4C=CC(/C=C/C5=CC=C(C6=CC=C(C7=C(CCCCCC)C(CCCCCC)=C(C8=CC=C(C9=CC=C(C)S9)S8)S7(=O)=O)S6)S5)=C3)=C4C=C1
31
PCDTBT
S17
6.1
6.1
0.88
10.6
0.66
54
36.0
1.50
731
5.5
3.6
1.88
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C75)S4)=C2)=C3C=C1
32
PCDTQx
S18
1.8
1.8
0.95
3
0.56
13.8
9.0
1.53
715
5.46
3.42
2.02
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NON=C75)S4)=C2)=C3C=C1
33
PCDTTPP
S18
1.1
1.1
0.9
2.6
0.44
18.7
11.0
1.70
726
5.52
3.67
1.89
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CN=C(C6=CC=C(C)S6)C7=NC=CN=C75)S4)=C2)=C3C=C1
34
PCDTPT
S18
0.7
0.7
0.71
2.9
0.32
6.2
4.0
1.54
732
5.53
3.8
1.75
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CN=C(C6=CC=C(C)S6)C7=NSN=C75)S4)=C2)=C3C=C1
35
PCDTBX
S18
2.4
2.4
0.96
3.7
0.6
51.2
26.0
1.97
725
5.47
3.65
1.87
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NC=CN=C75)S4)=C2)=C3C=C1
36
PCDTPX
S18
0.8
0.8
0.85
1.4
0.6
6
4.5
1.33
716
5.55
3.93
1.67
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CN=C(C6=CC=C(C)S6)C7=NON=C75)S4)=C2)=C3C=C1
37
P1
S19
0.47
0.47
0.82
1.52
0.38
9.5
4.8
1.90
717
5.7
4.15
1.57
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=NN=C(C6=CC=C(C)S6)C7=NON=C75)S4)=C2)=C3C=C1
38
P2
S19
0.13
0.13
0.66
0.55
0.35
8.9
3.5
2.50
727
5.73
3.88
1.91
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=NN=C(C6=CC=C(C)S6)C7=NC=CN=C75)S4)=C2)=C3C=C1
39
P3
S19
0.37
0.37
0.91
0.86
0.44
8.1
4.4
1.80
952
5.76
3.99
1.79
CC1=CC(N(C(CCCCCCCC)CCCCCCCC)C2=C3C=CC(C4=CC=C(C5=NN=C(C6=CC=C(C)S6)C7=NC(CCCCCCCC)=C(CCCCCCCC)N=C75)S4)=C2)=C3C=C1
40
PC-DTBT
S20
3.05
3.05
0.8
7.66
0.5
24.8
16.5
1.50
787
5.48
3.46
1.72
CC1=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C2=C3C=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C75)S4)=C2)=C3C=C1
41
TP3
S20
1.02
1.02
0.56
4.41
0.41
10.6
6.6
1.60
815
5.24
3.45
1.57
CC1=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C2=C3C=CC(C4=CC=C(C5=C6C(N=C(C)C(C)=N6)=C(C7=CC=C(C)S7)S5)S4)=C2)=C3C=C1
42
TP4
S20
0.9
0.9
0.62
3.94
0.37
14
7.8
1.80
939
5.23
3.55
1.46
CC1=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C2=C3C=CC(C4=CC=C(C5=C6C(N=C(C7=CC=CC=C7)C(C8=CC=CC=C8)=N6)=C(C9=CC=C(C)S9)S5)S4)=C2)=C3C=C1
43
PF-DTBT
S20
2.67
2.67
1.02
5.12
0.51
15.8
11.3
1.40
716
5.56
3.47
1.85
CC1=CC=C(C2=CC=C(C3=CC=C(C4=CC=C(C5=CC=C(C)S5)C6=NSN=C64)S3)C=C2C7(CC(CC)CCCC)CC(CC)CCCC)C7=C1
44
TP1
S20
1.37
1.37
0.6
3.97
0.57
5.7
4.2
1.40
744
5.26
3.45
1.61
CC1=CC=C(C2=CC=C(C3=CC=C(C4=C(N=C(C)C(C)=N5)C5=C(C6=CC=C(C)S6)S4)S3)C=C2C7(CC(CC)CCCC)CC(CC)CCCC)C7=C1
45
TP2
S20
0.89
0.89
0.64
4.07
0.34
11.7
5.8
2.00
868
5.27
3.53
1.55
CC1=CC=C(C2=CC=C(C3=CC=C(C4=C(N=C(C5=CC=CC=C5)C(C6=CC=CC=C6)=N7)C7=C(C8=CC=C(C)S8)S4)S3)C=C2C9(CC(CC)CCCC)CC(CC)CCCC)C9=C1
46
PIC-DTBT
S20
1.47
1.47
0.94
3.77
0.41
33.9
17.5
1.90
1,171
5.45
3.55
1.91
CC1=CC=C(C2=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C3=CC(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C75)S4)=CC=C38)=C8C=C2N9C(CCCCCCCCCC)CCCCCCCCCC)C9=C1
47
TP5
S20
0.84
0.84
0.68
2.55
0.49
20.9
12.3
1.70
1,199
5.3
3.47
1.65
CC1=CC=C(C2=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C3=CC(C4=CC=C(C5=C(N=C(C)C(C)=N6)C6=C(C7=CC=C(C)S7)S5)S4)=CC=C38)=C8C=C2N9C(CCCCCCCCCC)CCCCCCCCCC)C9=C1
48
TP6
S20
1.27
1.27
0.7
3.94
0.46
26.4
14.4
1.80
1,323
5.32
3.59
1.51
CC1=CC=C(C2=CC(N(C(CCCCCCCCCC)CCCCCCCCCC)C3=CC(C4=CC=C(C5=C(N=C(C6=CC=CC=C6)C(C7=CC=CC=C7)=N8)C8=C(C9=CC=C(C)S9)S5)S4)=CC=C3%10)=C%10C=C2N%11C(CCCCCCCCCC)CCCCCCCCCC)C%11=C1
49
P3
S21
0.61
0.61
0.41
5.16
0.29
5.1
3.3
1.55
1,309
4.8
3.7
1.1
CC1=CC(N(C2=CC=C(N(C3=CC=C(OCC(CCCCCC)CCCC)C=C3)C4=CC=C(OCC(CCCCCC)CCCC)C=C4)C=C2)C5=C6C=CC(C7=CC=C(C8=C(N=C(C9=CC=CC=C9)C(C%10=CC=CC=C%10)=N%11)C%11=C(C%12=CC=C(C)S%12)C%13=NSN=C%138)S7)=C5)=C6C=C1
50
PDPP3T
S22
4.7
4.7
0.65
11.8
0.6
170.1
54.0
3.15
859
5.17
3.61
1.3
O=C1N(CC(CCCCCC)CCCCCCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC=C(C)S5)S4)N(CC(CCCCCCCC)CCCCCC)C3=O
51
PCBTDPP
S23
3.2
3.2
0.8
8.6
0.47
63
30.0
2.10
956
5.4
3.9
1.57
O=C1N(CCCCCCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C(C=C5)=CC6=C5C7=CC=C(C)C=C7N6C(CCCCCCCC)CCCCCCCC)S4)N(CCCCCCCC)C3=O
52
PCBTDPP
S24
3.8
3.8
0.77
9.1
0.55
56.7
27.0
2.10
1,068
5.4
3.9
1.58
O=C1N(CCCCCCCCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C(C=C5)=CC6=C5C7=CC=C(C)C=C7N6C(CCCCCCCCCC)CCCCCCCCCC)S4)N(CCCCCCCCCC)C3=O
53
PGFDTDPP (C4)
S25
1.5
1.5
0.76
4.1
0.62
37
13.0
2.80
890
5.38
3.7
1.63
O=C1N(CCCCCCCC)C(C2=CC=C(C3=CC=C([Ge](CCCC)(CCCC)C4=C5C=CC(C)=C4)C5=C3)S2)=C6C1=C(C7=CC=C(C)S7)N(CCCCCCCC)C6=O
54
PGFDTDPP (C8)
S25
1.2
1.2
0.76
2.8
0.56
49
14.0
3.50
1,003
5.38
3.64
1.64
CC1=CC([Ge](CCCCCCCC)(CCCCCCCC)C2=C3C=CC(C4=CC=C(C(N(CCCCCCCC)C5=O)=C6C5=C(C7=CC=C(C)S7)N(CCCCCCCC)C6=O)S4)=C2)=C3C=C1
55
PGFDTBT
S25
2.8
2.8
0.79
6.9
0.51
24
10.0
2.40
778
5.38
3.91
1.79
CC1=CC([Ge](CCCCCCCC)(CCCCCCCC)C2=C3C=C(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=NSN=C75)S4)C=C2)=C3C=C1
56
PC-DTDPP
S26
2.26
2.26
0.76
5.35
0.56
161.6
91.3
1.77
1,012
5.42
3.64
1.63
O=C1N(CC(CC)CCCC)C(C2=CC=C(C3=CC=C4C(N(C(CCCCCCCCCC)CCCCCCCCCC)C5=C4C=CC(C)=C5)=C3)S2)=C6C1=C(C7=CC=C(C)S7)N(CC(CC)CCCC)C6=O
57
PF-DTDPP
S26
0.88
0.88
0.74
2.51
0.47
27.1
15.3
1.77
941
5.35
3.66
1.75
O=C1N(CCCCCCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC=C6C(C(CCCCCCCC)(CCCCCCCC)C7=C6C=CC(C)=C7)=C5)S4)N(CCCCCCCC)C3=O
58
PDTP-DTDPP
S26
1.12
1.12
0.44
4.47
0.57
14.5
8.5
1.70
968
5.02
3.64
1.13
O=C1N(C[C@@H](CCCC)CC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC(N(C(C[C@@H](CCCC)CC)CC(CCCC)CC)C6=C7SC(C)=C6)=C7S5)S4)N(C[C@H](CC)CCCC)C3=O
59
PDTP-DTDPP(Bu)
S27
2.71
2.71
0.38
14.87
0.48
38.6
18.9
2.04
855
4.9
3.63
1.13
O=C1N(CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC(N(C(C[C@@H](CCCC)CC)CC(CCCC)CC)C6=C7SC(C)=C6)=C7S5)S4)N(CCCC)C3=O
60
PDPP-DTS
S28
2.1
2.1
0.55
7.5
0.508
31.1
11.1
2.80
968
5.04
3.47
1.29
O=C1N(CC(CC)CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC([Si](CC(CC)CCCC)(CC(CCCC)CC)C6=C7SC(C)=C6)=C7S5)S4)N(CC(CCCC)CC)C3=O
61
PDPP-BDT
S28
2.53
2.53
0.68
8.4
0.443
20.4
8.5
2.40
997
5.16
3.51
1.31
O=C1N(CC(CC)CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC6=C(C(OCCCCCCCC)=C(C=C(C)S7)C7=C6OCCCCCCCC)S5)S4)N(CC(CCCC)CC)C3=O
62
PDPP-BDP
S28
4.31
4.31
0.68
10.1
0.627
47.7
22.7
2.10
965
5.21
3.63
1.34
O=C1N(CC(CC)CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC(C(C(CCCCC)CC)=C(C(CCCCC)CC)C6=C7SC(C)=C6)=C7S5)S4)N(CC(CCCC)CC)C3=O
63
P4TDPP
S29
2.43
2.43
0.65
8.05
0.46
19.3
10.1
1.91
1,104
5.17
3.62
1.29
O=C1N(CC(CC)CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=C(C6=CC=C(C[C@H](CCCC)CC)S6)C=C(C7=CC(C8=CC=C(C[C@@H](CCCC)CC)S8)=C(C)S7)S5)S4)N(CC(CCCC)CC)C3=O
64
P4TBT
S29
1.39
1.39
0.9
4.71
0.33
19.7
12.5
1.57
716
5.52
3.24
1.88
CC1=CC=C(C2=C(C3=CC=C(C[C@H](CCCC)CC)S3)C=C(C4=CC(C5=CC=C(CC(CCCC)CC)S5)=C(C)S4)S2)C6=NSN=C16
65
P4TDTBT
S29
1.28
1.28
0.57
6.28
0.36
26.2
10.6
2.46
880
5.04
3.38
1.6
CC[C@@H](CCCC)CC(S1)=CC=C1C2=C(C(S3)=CC=C3C4=CC=C(C5=CC=C(C)S5)C6=NSN=C64)SC(C7=CC(C8=CC=C(CC(CCCC)CC)S8)=C(C)S7)=C2
66
P4TPDTQ
S29
1.29
1.29
0.69
5.39
0.35
26.6
13.2
2.02
1,283
5.28
3.22
1.83
CC[C@@H](CCCC)CC(S1)=CC=C1C2=C(C(S3)=CC=C3C4=CC=C(C5=CC=C(C)S5)C6=C4N=C(C7=CC=C(OCC(CC)CCCC)C=C7)C(C8=CC=C(OCC(CCCC)CC)C=C8)=N6)SC(C9=CC(C%10=CC=C(CC(CCCC)CC)S%10)=C(C)S9)=C2
67
PCTDPP
S30
2.27
2.27
0.47
10.87
0.45
38.2
18.0
2.12
953
4.95
3.31
1.31
O=C1N(CC(CC)CCCC)C(C2=CC=C(C)S2)=C3C1=C(C4=CC=C(C5=CC(C(CCCCCCCC)(CCCCCCCC)C6=C7SC(C)=C6)=C7S5)S4)N(CC(CCCC)CC)C3=O
68
PTB1
S31
5.6
5.6
0.56
15.6
0.63
22.9
18.3
1.20
824
4.9
3.2
1.58
CC1=CC2=C(C(OCCCCCCCC)=C(C=C(C3=C4C(C=C(C(OCCCCCCCCCCCC)=O)S4)=C(C)S3)S5)C5=C2OCCCCCCCC)S1
69
PBDTTT-C
S32
6.58
6.58
0.7
14.7
0.64
30
16.7
1.80
738
5.12
3.55
1.61
CC1=CC2=C(C(OCC(CCCC)CC)=C(C=C(C3=C4C(SC(C(C(CC)CCCC)=O)=C4)=C(C)S3)S5)C5=C2OCC(CC)CCCC)S1
70
PDTT
S33
3.64
3.64
0.68
9.85
0.54
128.5
35.7
3.60
1,089
5.15
2.95
1.59
CC(S1)=CC2=C1C3=C(C(OCC(CCCCCC)CCCCCCCC)=C(C4=C(C=C(C5=C6C(SC(C(CC(CC)CCCC)=O)=C6)=C(C)S5)S4)S7)C7=C3OCC(CCCCCCCC)CCCCCC)S2
71
PBDTDPT1
S34
3.42
3.42
0.93
6.58
0.56
157.5
43.5
3.62
1,022
5.42
3.6
1.84
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=C4C(C(N(CC(C#CC#CC#CC#CC#C)CCCCCCCC)C4=O)=O)=C(C)S3)S5)C5=C2OCCCCCCCCCCCC.[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH]
72
PBDTDPT2
S34
4.79
4.79
0.91
10.34
0.51
600.3
91.1
6.59
910
5.44
3.58
1.84
CC(S1)=CC2=C1C(OCC(CCCC)CC)=C(C=C(C3=C4C(C(N(CC(C#CC#CC#CC#CC#C)CCCCCCCC)C4=O)=O)=C(C)S3)S5)C5=C2OCC(CCCC)CC.[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH]
73
P1
S35
1.54
1.44
0.41
7.39
0.48
89.6
32.0
2.80
882
4.85
3.35
1.5
CC1=C2C(C(N(CCCCCCCCCCCC)C2=O)=O)=C(C3=C(OCCCCCCCCCCCC)C=C(C4=CC(OCCCCCCCCCCCC)=C(C)S4)S3)S1
74
P2
S35
0.64
0.57
0.59
1.59
0.54
110
55.0
2.00
882
5.05
3.53
1.5
CC1=C2C(C(N(CC(CCCCCC)CCCC)C2=O)=O)=C(C3=C(OCCCCCCCCCCCC)C=C(C4=CC(OCCCCCCCCCCCC)=C(C)S4)S3)S1
75
P3
S35
3.15
3.06
0.76
8.12
0.5
300.8
64.0
4.70
749
5.26
3.59
1.67
CC1=C2C(C(N(CCCCCCCCCCCC)C2=O)=O)=C(C3=CC(C(CCCCCCCC)(CCCCCCCC)C4=C5SC(C)=C4)=C5S3)S1
76
PDTSTPD
S36
7.3
7.3
0.88
12.2
0.68
44.8
28.0
1.60
709
5.57
3.88
1.69
CC1=C2C(C(N(CCCCCCCC)C2=O)=O)=C(C3=CC([Si](CC(CCCC)CC)(CC(CCCC)CC)C4=C5SC(C)=C4)=C5S3)S1
77
H3
S37
0.25
0.25
0.56
1.16
0.38
147.6
67.1
2.20
612
5.07
3.04
2.03
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(/C=C/C)S3)C3=C2OCCCCCCCCCCCC
78
H6
S37
1.6
1.6
0.75
3.78
0.56
84.1
46.7
1.80
668
5.05
2.99
2.06
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=CC=C(C)S3)S4)C4=C2OCCCCCCCCCCCC
79
H8
S37
0.36
0.36
0.37
2.46
0.4
55.3
29.1
1.90
726
4.56
2.59
1.97
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=C4C(OCCO4)=C(C)S3)S5)C5=C2OCCCCCCCCCCCC
80
H1
S37
0.23
0.23
0.6
1.54
0.26
40.4
20.2
2.00
866
4.78
3.15
1.63
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=CC=C(C)C4=C3N=C(C5=CC=CC=C5)C(C6=CC=CC=C6)=N4)S7)C7=C2OCCCCCCCCCCCC
81
H7
S37
0.9
0.9
0.68
2.97
0.44
31.5
18.5
1.70
720
5.1
3.4
1.7
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=CC=C(C)C4=NSN=C43)S5)C5=C2OCCCCCCCCCCCC
82
H9
S37
0.11
0.11
0.22
1.41
0.35
76.1
34.6
2.20
720
4.65
3.6
1.05
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=C4C(N=CC=N4)=C(C)S3)S5)C5=C2OCCCCCCCCCCCC
83
H11
S37
0.18
0.18
0.55
1.05
0.32
35.5
16.9
2.10
768
4.88
3.36
1.52
CC(S1)=CC2=C1C(OCCCCCCCCCCCC)=C(C=C(C3=CC=C(C)C4=N[Se]N=C43)S5)C5=C2OCCCCCCCCCCCC
84
PBDT-BT
S38
9.4
9.15
0.92
15.4
0.64
468
112.0
4.20
908
5.45
3.7
1.75
CC(S1)=CC2=C1C(C3=CC(CCCCCC)=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C)C5=NSN=C54)S6)C6=C2C7=CC(CCCCCC)=C(CC(CCCC)CC)S7
85
PBDTPTD
S39
5.5
5.5
0.85
9.81
0.66
34.3
13.2
2.60
737
5.56
3.76
1.8
CC(S1)=CC2=C1C(OCC(CC)CCCC)=C(C=C(C3=C4C(C(N(CCCCCCCC)C4=O)=O)=C(C)S3)S5)C5=C2OCC(CCCC)CC
86
PBDTBDD
S40
6.67
6.67
0.86
10.68
0.723
13.6
11.5
1.18
1,212
5.23
3.43
1.8
CC(S1)=CC2=C1C(C3=CC=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C5=C(C(C6=C(CC(CC)CCCC)SC(CC(CC)CCCC)=C6C7=O)=O)C7=C(C8=CC=C(C)S8)S5)S4)S9)C9=C2C%10=CC=C(CC(CCCC)CC)S%10
87
PBQ-4
S41
8.55
8.55
0.9
13.58
0.702
54.5
22.7
2.40
1,379
5.05
3.3
1.73
CC(S1)=CC2=C1C(C3=CC(F)=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C5=C(F)C(F)=C(C6=CC=C(C)S6)C7=C5N=C(C8=CC=C(OCCCCCCCC)C=C8)C(C9=CC=C(OCCCCCCCC)C=C9)=N7)S4)S%10)C%10=C2C%11=CC(F)=C(CC(CCCC)CC)S%11
88
PBQ-1
S41
5.63
5.63
0.64
12.56
0.701
210.3
68.5
3.07
1,307
4.66
2.95
1.64
CC(S1)=CC2=C1C(C3=CC=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=C5N=C(C8=CC=C(OCCCCCCCC)C=C8)C(C9=CC=C(OCCCCCCCC)C=C9)=N7)S4)S%10)C%10=C2C%11=CC=C(CC(CCCC)CC)S%11
89
PBQ-2
S41
6.25
6.25
0.76
13.05
0.633
23.2
10.2
2.27
1,343
4.86
3.15
1.66
CC(S1)=CC2=C1C(C3=CC(F)=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C5=CC=C(C6=CC=C(C)S6)C7=C5N=C(C8=CC=C(OCCCCCCCC)C=C8)C(C9=CC=C(OCCCCCCCC)C=C9)=N7)S4)S%10)C%10=C2C%11=CC(F)=C(CC(CCCC)CC)S%11
90
PBQ-3
S41
7.39
7.39
0.8
13.6
0.677
65.5
18.3
3.58
1,343
4.92
3.21
1.68
CC(S1)=CC2=C1C(C3=CC=C(CC(CC)CCCC)S3)=C(C=C(C4=CC=C(C5=C(F)C(F)=C(C6=CC=C(C)S6)C7=C5N=C(C8=CC=C(OCCCCCCCC)C=C8)C(C9=CC=C(OCCCCCCCC)C=C9)=N7)S4)S%10)C%10=C2C%11=CC=C(CC(CCCC)CC)S%11
91
PBDTTT-S-T
S42
5.93
5.93
0.81
12.27
0.62
684
108.6
6.30
1,032
5.29
3.68
1.61
CC(S1)=CC2=C1C(C3=CC=C(CC(CCCC)CC)S3)=C(C=C(C4=C5C(C=C(S(=O)(CC(CCCCCC)CCCCCCCC)=O)S5)=C(C)S4)S6)C6=C2C7=CC=C(CC(CCCC)CC)S7
92
PDT-S-T
S42
7.79
7.79
0.73
16.63
0.641
114
22.4
5.10
1,144
5.21
3.68
1.59
CC1=C(C=C(S(=O)(CC(CCCCCC)CCCCCCCC)=O)S2)C2=C(C3=CC4=C(S3)C5=C(C6=CC=C(C[C@H](CCCC)CC)S6)C7=C(C(SC(C)=C8)=C8S7)C(C9=CC=C(C[C@@H](CCCC)CC)S9)=C5S4)S1
93
PBDTDTTT-S-T
S43
7.48
7.48
0.69
16.35
0.663
125
35.7
3.50
1,196
5.04
3.68
1.59
CC(S1)=CC2=C1C(C3=CC=C(C[C@H](CCCC)CC)S3)=C(C=C(C4=CC=C(C5=C6C(C=C(S(=O)(CC(CCCCCC)CCCCCCCC)=O)S6)=C(C7=CC=C(C)S7)S5)S4)S8)C8=C2C9=CC=C(C[C@@H](CCCC)CC)S9
94
PBDTBT
S44
1.71
1.71
0.76
5.32
0.423
201.3
54.4
3.70
833
5.22
3.68
1.67
CC(S1)=CC2=C1C(OCC(CCCCCCCC)CCCCCC)=C(C=C(C3=CC=C(C)C4=NSN=C43)S5)C5=C2OCC(CCCCCCCC)CCCCCC
95
PBDTDTBT
S44
7.4
7.4
0.79
13.56
0.691
353.5
82.2
4.30
996
5.24
3.68
1.72
CC(S1)=CC2=C1C(OCC(CC)CCCC)=C(C=C(C3=C(CC(CC)CCCC)C=C(C4=CC=C(C5=CC(CC(CC)CCCC)=C(C)S5)C6=NSN=C64)S3)S7)C7=C2OCC(CC)CCCC
96
PBDPP-1
S45
2.83
2.83
0.69
6.5
0.63
100
40.0
2.50
1,221
5.29
3.84
1.45
CC(S1)=CC2=C1C(OC[C@H](CCCC)CC)=C(C=C(C3=CC=C(C(N(CC(CCCCCC)CCCCCCCC)C4=O)=C5C4=C(C6=CC=C(C)S6)N(CC(CCCCCC)CCCCCCCC)C5=O)S3)S7)C7=C2OC[C@H](CCCC)CC
97
PBDPP-2
S45
4.23
4.23
0.73
8.42
0.68
60.8
32.0
1.90
1,353
5.29
3.84
1.45
CC(S1)=CC2=C1C(C3=CC=C(C[C@H](CCCC)CC)S3)=C(C=C(C4=CC=C(C(N(CC(CCCCCC)CCCCCCCC)C5=O)=C6C5=C(C7=CC=C(C)S7)N(CC(CCCCCC)CCCCCCCC)C6=O)S4)S8)C8=C2C9=CC=C(C[C@H](CCCC)CC)S9
98
PBDPP-3
S45
6.18
6.18
0.63
16.25
0.6
48.3
21.0
2.30
1,465
5.05
3.62
1.43
CC(S1)=CC2=C1C(C3=CC=C(CC(CCCC)CC)S3)=C(C=C(C4=CC5=C(C=C(C(N(CC(CCCCCC)CCCCCCCC)C6=O)=C7C6=C(C8=CC9=C(C=C(C)S9)S8)N(CC(CCCCCC)CCCCCCCC)C7=O)S5)S4)S%10)C%10=C2C%11=CC=C(CC(CCCC)CC)S%11
99
PBDTFQ-T
S46
5.68
5.3
0.84
9.18
0.67
270
101.0
2.67
1,291
6
4.23
1.77
CC(S1)=CC2=C1C(CC(CCCC)CCCCCC)=C(C=C(C3=CC=C(C4=C(F)C(F)=C(C5=CC=C(C)S5)C6=C4N=C(C7=CC=C(OCCCCCCCC)C=C7)C(C8=CC=C(OCCCCCCCC)C=C8)=N6)S3)S9)C9=C2CC(CCCCCC)CCCC
100
PBDTFQ-TT
S46
5.6
5.29
0.82
10.87
0.59
42
15.0
2.80
1,403
5.9
4.23
1.71
CC(S1)=CC2=C1C(CC(CCCC)CCCCCC)=C(C=C(C3=CC4=C(C=C(C5=C(F)C(F)=C(C6=CC7=C(C=C(C)S7)S6)C8=C5N=C(C9=CC=C(OCCCCCCCC)C=C9)C(C%10=CC=C(OCCCCCCCC)C=C%10)=N8)S4)S3)S%11)C%11=C2CC(CCCCCC)CCCC