smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC2=COS(=O)(=O)CN=C12
|
CN1CCC2=COS(=O)(=O)CN=C21
| false
|
CC1CCC2CCC(C)(C)CCC12
|
O=S1(=O)CN=C2NCCC2=CO1
| 202.235
| 47.6368
| -0.0782
| 5
| 0
| 23
| 58.97
|
C=NNC1=C(NC2=CSC=C12)C=O
|
C=NNc1c(C=O)[nH]c2cscc12
| false
|
CCCC1C(CC)CC2CCCC21
|
c1cc2cscc2[nH]1
| 193.231
| 54.7349
| 2.0694
| 4
| 2
| 20
| 57.25
|
CC(NCS(O)(=O)=O)C1=CC=CO1
|
CC(NCS(=O)(=O)O)c1ccco1
| false
|
CC(CCC(C)(C)C)C1CCCC1
|
c1ccoc1
| 205.235
| 46.6743
| 0.7755
| 4
| 2
| 24
| 79.54
|
COC(=C)C(C)(O)C1=NC(N)=NS1
|
C=C(OC)C(C)(O)c1nc(N)ns1
| false
|
CCC(C)C(C)(C)C1CCC(C)C1
|
c1ncsn1
| 201.251
| 50.0412
| 0.4879
| 6
| 2
| 24
| 81.26
|
CC(=C)OCON=C1OC(C)=NS1
|
C=C(C)OCON=c1oc(C)ns1
| false
|
CC(C)CCCCC1CCC(C)C1
|
N=c1ocns1
| 202.235
| 46.531
| 1.38452
| 6
| 0
| 23
| 56.85
|
CC(CO)NS(=O)(=O)C(C)=C(N)N
|
CC(=C(N)N)S(=O)(=O)NC(C)CO
| false
|
CCC(C)CC(C)(C)C(C)C(C)C
| 209.271
| 49.6781
| -1.607
| 5
| 4
| 28
| 118.44
|
|
CC1=C2C(O)CC(=C)C2=C(CN)S1
|
C=C1CC(O)c2c(C)sc(CN)c21
| false
|
CCC1CC(C)C2C(C)CC(C)C12
|
C=C1CCc2cscc21
| 195.287
| 55.5582
| 1.96552
| 3
| 2
| 26
| 46.25
|
CC12CCC(C1N)C2(N)S(O)(=O)=O
|
CC12CCC(C1N)C2(N)S(=O)(=O)O
| false
|
CC1C2CCC1(C)C2(C)C(C)(C)C
|
C1CC2CC1C2
| 206.267
| 47.2734
| -0.7136
| 4
| 3
| 27
| 106.41
|
CCC(C=NNC(=S)NO)C(C)N
|
CCC(C=NNC(=S)NO)C(C)N
| true
|
CCC(C)CCCC(CC)C(C)C
| 204.299
| 56.5783
| 0.1989
| 4
| 4
| 29
| 82.67
|
|
CONC1=NSC(CC(C)C)=C1Cl
|
CONc1nsc(CC(C)C)c1Cl
| false
|
CCCC1CCC(CC(C)C)C1C
|
c1cnsc1
| 220.725
| 56.2977
| 2.9683
| 4
| 1
| 26
| 34.15
|
NC1=C(SC(C=C)=C1)N1CC(O)C1
|
C=Cc1cc(N)c(N2CC(O)C2)s1
| false
|
CCC1CC(C)C(C2CC(C)C2)C1
|
c1csc(N2CCC2)c1
| 196.275
| 57.0422
| 1.1542
| 4
| 2
| 25
| 49.49
|
CC1N=CN2C3CC(C3)N2S1(=O)=O
|
CC1N=CN2C3CC(C3)N2S1(=O)=O
| true
|
CC1CCC2C3CC(C3)C2C1(C)C
|
O=S1(=O)CN=CN2C3CC(C3)N21
| 201.251
| 47.3618
| -0.2323
| 4
| 0
| 24
| 52.98
|
CNC1C(N(C)C=N)C2=CSN=C12
|
CNC1c2nscc2C1N(C)C=N
| false
|
CCC(C)C1C(CC)C2CCCC21
|
c1snc2c1CC2
| 196.279
| 53.2024
| 0.99717
| 4
| 2
| 25
| 52.01
|
CC1=CC(CNC(=S)N1)=CC1CO1
|
CC1=CC(=CC2CO2)CNC(=S)N1
| false
|
CC1CCC(CC2CC2)CC(C)C1
|
S=C1NC=CC(=CC2CO2)CN1
| 196.275
| 55.3164
| 0.6931
| 2
| 2
| 25
| 36.59
|
C1OC=CCC2=C1OC1=C2SC=C1
|
C1=COCc2oc3ccsc3c2C1
| false
|
C1CCC2CC3CCCC3C2CC1
|
C1=COCc2oc3ccsc3c2C1
| 192.239
| 51.724
| 3.0807
| 3
| 0
| 21
| 22.37
|
CC(CC#C)N(C)C1=CC(C)=NS1
|
C#CCC(C)N(C)c1cc(C)ns1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1cnsc1
| 194.303
| 58.166
| 2.29952
| 3
| 0
| 27
| 16.13
|
NNC(=S)N(N)C1COCC1C=C
|
C=CC1COCC1N(N)C(=S)NN
| false
|
CCC(C)C(C)C1CCCC1CC
|
C1CCOC1
| 202.283
| 54.2415
| -0.8887
| 4
| 3
| 27
| 76.54
|
NCC1C=C(CO)C2=C1C(Cl)=CO2
|
NCC1C=C(CO)c2occ(Cl)c21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
C1=Cc2occc2C1
| 199.637
| 50.5762
| 1.3646
| 3
| 2
| 23
| 59.39
|
CC1NC2CC3NC(=S)NC1C23C
|
CC1NC2CC3NC(=S)NC1C32C
| false
|
CC1CC2CC3CC(C)C(C1)C23C
|
S=C1NC2CNC3CC(N1)C32
| 197.307
| 55.5551
| -0.0284
| 2
| 3
| 28
| 36.09
|
CC1=NSC=C1N1CCC2NC2C1
|
Cc1nscc1N1CCC2NC2C1
| false
|
CC1CCCC1C1CCC2CC2C1
|
c1nscc1N1CCC2NC2C1
| 195.291
| 54.3927
| 1.00202
| 4
| 1
| 26
| 38.07
|
COC=C(CS(=O)(=O)C1CN1)C=C
|
C=CC(=COC)CS(=O)(=O)C1CN1
| false
|
CCCC(CC)CC(C)(C)C1CC1
|
C1CN1
| 203.263
| 50.8665
| 0.0468
| 4
| 1
| 26
| 65.31
|
CCC1=C(Cl)C=C(O)N=C1CC#C
|
C#CCc1nc(O)cc(Cl)c1CC
| false
|
CCCC1CC(C)CC(C)C1CC
|
c1ccncc1
| 195.649
| 52.8268
| 2.1787
| 2
| 1
| 23
| 33.12
|
O=S1(=O)C=CCCCC2=CCCC12
|
O=S1(=O)C=CCCCC2=CCCC21
| false
|
CC1(C)CCCCCC2CCCC21
|
O=S1(=O)C=CCCCC2=CCCC21
| 198.287
| 53.0158
| 2.1876
| 2
| 0
| 27
| 34.14
|
C=CS(=O)(=O)C1CC(CC2CC2)N1
|
C=CS(=O)(=O)C1CC(CC2CC2)N1
| true
|
CCC(C)(C)C1CC(CC2CC2)C1
|
C1CC(CC2CC2)N1
| 201.291
| 51.7865
| 1.0328
| 3
| 1
| 28
| 46.17
|
CC=C1C=CCC2C1C1=NSN=C21
|
CC=C1C=CCC2c3nsnc3C12
| false
|
CCC1CCCC2C3CCCC3C12
|
C=C1C=CCC2c3nsnc3C12
| 190.271
| 52.905
| 2.6251
| 3
| 0
| 23
| 25.78
|
CN1CC=C2C3N(CS3(=O)=O)N=C12
|
CN1CC=C2C1=NN1CS(=O)(=O)C21
| false
|
CC1CCC2C1CC1CC(C)(C)C12
|
O=S1(=O)CN2N=C3NCC=C3C21
| 199.235
| 47.5618
| -0.8007
| 5
| 0
| 22
| 52.98
|
NN=CC=C(NN=C)C1=CSC=C1
|
C=NNC(=CC=NN)c1ccsc1
| false
|
CCCCC(CCC)C1CCCC1
|
c1ccsc1
| 194.263
| 57.6601
| 1.2387
| 5
| 2
| 23
| 62.77
|
CN1C(C=C(C)N1C=O)S(N)(=O)=O
|
CC1=CC(S(N)(=O)=O)N(C)N1C=O
| false
|
CCC1C(C)CC(C(C)(C)C)C1C
|
C1=CNNC1
| 205.239
| 46.3182
| -1.1764
| 4
| 1
| 24
| 83.71
|
NC(C=C)C12COC1COS2(=O)=O
|
C=CC(N)C12COC1COS2(=O)=O
| false
|
CCC(C)C12CCC1CCC2(C)C
|
O=S1(=O)OCC2OCC21
| 205.235
| 45.5152
| -1.0027
| 5
| 1
| 24
| 78.62
|
CC1=C2SC(C=O)=C(N)N2NC1=O
|
Cc1c(=O)[nH]n2c(N)c(C=O)sc12
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
O=c1cc2sccn2[nH]1
| 197.219
| 50.4316
| 0.39222
| 5
| 2
| 20
| 80.36
|
CN1C(=S)NC2CC1(CC=C)C=C2
|
C=CCC12C=CC(C1)NC(=S)N2C
| false
|
CCCC12CCC(CC(C)C1C)C2
|
S=C1NC2C=CC(C2)N1
| 194.303
| 58.5867
| 1.4497
| 1
| 1
| 27
| 15.27
|
CNC(=S)NOC1=CC=CC(Cl)=C1
|
CNC(=S)NOc1cccc(Cl)c1
| false
|
CCC(C)CCC1CCCC(C)C1
|
c1ccccc1
| 216.693
| 56.8734
| 1.7277
| 2
| 2
| 22
| 33.29
|
OC12C=CNC(=S)NNC1C2C=O
|
O=CC1C2NNC(=S)NC=CC12O
| false
|
CCC1C2CCC(C)CCCC12C
|
S=C1NC=CC2CC2NN1
| 199.235
| 49.4369
| -1.5892
| 4
| 4
| 22
| 73.39
|
NC1C(O)C2NC(=S)NC=COC12
|
NC1C(O)C2NC(=S)NC=COC12
| true
|
CC1CCCCC2C(C)C(C)C2C1
|
S=C1NC=COC2CCC2N1
| 201.251
| 50.6526
| -1.6091
| 4
| 4
| 24
| 79.54
|
CC12CN1S(=O)(=O)C(C)(O)C2C=C
|
C=CC1C2(C)CN2S(=O)(=O)C1(C)O
| false
|
CCC1C2(C)CC2C(C)(C)C1(C)C
|
O=S1(=O)CCC2CN21
| 203.263
| 48.3416
| -0.0852
| 3
| 1
| 26
| 57.38
|
CC1CS(=O)(=O)C(CC#N)OCO1
|
CC1CS(=O)(=O)C(CC#N)OCO1
| true
|
CCCC1CCCC(C)CC1(C)C
|
O=S1(=O)CCOCOC1
| 205.235
| 44.3038
| 0.03378
| 5
| 0
| 24
| 76.39
|
ClC1=CN2C3C(C=C)C3C(=C)C2=C1
|
C=CC1C2C(=C)c3cc(Cl)cn3C12
| false
|
CCC1C2C(C)C3CC(C)CC3C12
|
C=C1c2cccn2C2CC12
| 191.661
| 54.69
| 3.1414
| 1
| 0
| 23
| 4.93
|
CC(CS(=O)(=O)C=O)=CCC1CO1
|
CC(=CCC1CO1)CS(=O)(=O)C=O
| false
|
CCC(C)(C)CC(C)CCC1CC1
|
C1CO1
| 204.247
| 48.6513
| 0.3266
| 4
| 0
| 25
| 63.74
|
CNC1=C(SC(OC)=N1)C(C)C#N
|
CNc1nc(OC)sc1C(C)C#N
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1cscn1
| 197.263
| 52.2407
| 1.82048
| 5
| 1
| 24
| 57.94
|
CC12CC(CC1CNC(=S)N2)=NO
|
CC12CC(=NO)CC1CNC(=S)N2
| false
|
CCC1CC2CCC(C)CC2(C)C1
|
N=C1CC2CNC(=S)NC2C1
| 199.279
| 54.0869
| 0.463
| 3
| 3
| 26
| 56.65
|
CC1CC(C)(C1)S(=O)(=O)OC=NN
|
CC1CC(C)(S(=O)(=O)OC=NN)C1
| false
|
CCCCC(C)(C)C1(C)CC(C)C1
|
C1CCC1
| 206.267
| 49.4872
| 0.4234
| 5
| 1
| 27
| 81.75
|
OC1C2OC(=CC12)C1=C(O)C=NS1
|
Oc1cnsc1C1=CC2C(O)C2O1
| false
|
CC1CCCC1C1CC2C(C)C2C1
|
C1=C(c2ccns2)OC2CC12
| 197.215
| 46.1256
| 0.5791
| 5
| 2
| 20
| 62.58
|
NN1C2C3C(=C)CNC23CNC1=S
|
C=C1CNC23CNC(=S)N(N)C2C13
| false
|
CC1CCC23CCC(C)C2C3C1C
|
C=C1CNC23CNC(=S)NC2C13
| 196.279
| 53.7788
| -1.0532
| 3
| 3
| 25
| 53.32
|
NC1=C2SC3=C(SNC3=O)C2=CO1
|
Nc1occ2c1sc1c(=O)[nH]sc12
| false
|
CC1CCC2C1CC1C(C)CCC12
|
O=c1[nH]sc2c1sc1cocc12
| 212.255
| 54.5071
| 1.9795
| 5
| 2
| 17
| 72.02
|
ON=CCC1=C(Cl)C(=O)C=CN1O
|
O=c1ccn(O)c(CC=NO)c1Cl
| false
|
CCCCC1C(C)CCC(C)C1C
|
O=c1cc[nH]cc1
| 202.597
| 46.879
| 0.7415
| 5
| 2
| 20
| 74.82
|
CNC1C2CCC2C=C(C)S1(=O)=O
|
CNC1C2CCC2C=C(C)S1(=O)=O
| true
|
CCC1C2CCC2CC(C)C1(C)C
|
O=S1(=O)C=CC2CCC2C1
| 201.291
| 51.7385
| 0.8903
| 3
| 1
| 28
| 46.17
|
CC1=C2NC(C)=NC=NOC1=NS2
|
CC1=NC=NOc2nsc(c2C)N1
| false
|
CC1CCCCC2CCC(C1)C2C
|
C1=NC=NOc2cc(sn2)N1
| 196.235
| 52.7027
| 1.61752
| 6
| 1
| 21
| 58.87
|
CC=CC1C(C)N1N=CS(O)(=O)=O
|
CC=CC1C(C)N1N=CS(=O)(=O)O
| false
|
CCCC1C(C)C1CCC(C)(C)C
|
C1CN1
| 204.251
| 49.9436
| 0.4663
| 4
| 1
| 25
| 69.74
|
CCC(CC=O)C1=C(SN=C1)C#N
|
CCC(CC=O)c1cnsc1C#N
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 194.259
| 50.542
| 2.09738
| 4
| 0
| 23
| 53.75
|
CC#CCC(=O)N1N=CONC1=S
|
CC#CCC(=O)N1N=CONC1=S
| true
|
CCCCC(C)C1CCCCC1C
|
S=C1NN=CON1
| 197.219
| 50.2237
| -0.0086
| 4
| 1
| 20
| 53.93
|
CCC1=NC(=CS1)C(=C)C1NC1C
|
C=C(c1csc(CC)n1)C1NC1C
| false
|
CCC1CCC(C(C)C2CC2C)C1
|
C=C(c1cscn1)C1CN1
| 194.303
| 56.9117
| 2.079
| 3
| 1
| 27
| 34.83
|
CN1C2C(CCS1(=O)=O)NC2(C)C
|
CN1C2C(CCS1(=O)=O)NC2(C)C
| true
|
CC1C2C(CCC1(C)C)CC2(C)C
|
O=S1(=O)CCC2NCC2N1
| 204.295
| 50.9575
| -0.2293
| 3
| 1
| 29
| 49.41
|
CCC(CN)=C1CCN(C)C(=S)N1
|
CCC(CN)=C1CCN(C)C(=S)N1
| true
|
CCC(CC)C1CCC(C)C(C)C1
|
C=C1CCNC(=S)N1
| 199.323
| 59.3521
| 0.8192
| 2
| 2
| 30
| 41.29
|
CN1CC=CC11C2CCC1S2(=O)=O
|
CN1CC=CC12C1CCC2S1(=O)=O
| false
|
CC1CCCC12C1CCC2C1(C)C
|
O=S1(=O)C2CCC1C21C=CCN1
| 199.275
| 50.2308
| 0.1862
| 3
| 0
| 26
| 37.38
|
CNC1C=CCS(=O)(=O)CN=C1N
|
CNC1C=CCS(=O)(=O)CN=C1N
| true
|
CCC1CCCC(C)(C)CCC1C
|
O=S1(=O)CC=CCC=NC1
| 203.267
| 52.2639
| -1.1263
| 5
| 2
| 26
| 84.55
|
CC1(C)NN2C(C=C1)C(N)S2(=O)=O
|
CC1(C)C=CC2C(N)S(=O)(=O)N2N1
| false
|
CC1C2CCC(C)(C)CC2C1(C)C
|
O=S1(=O)CC2C=CCNN21
| 203.267
| 48.8769
| -0.8618
| 4
| 2
| 26
| 75.43
|
CC1CC1OCCN(C=N)C(N)=S
|
CC1CC1OCCN(C=N)C(N)=S
| true
|
CCC(CCCC1CC1C)C(C)C
|
C1CC1
| 201.295
| 55.7961
| 0.56407
| 3
| 2
| 28
| 62.34
|
CCN1C(=O)SC2=C1C(N)C1OC21
|
CCn1c2c(sc1=O)C1OC1C2N
| false
|
CCC1C(C)CC2C3CC3C(C)C12
|
O=c1[nH]c2c(s1)C1OC1C2
| 198.247
| 48.7954
| 0.383
| 5
| 1
| 23
| 60.55
|
NC1=CC(Cl)=CC2=C1N(C=N)N=C2
|
N=Cn1ncc2cc(Cl)cc(N)c21
| false
|
CCC1CCC2CC(C)CC(C)C12
|
c1ccc2[nH]ncc2c1
| 194.625
| 53.3371
| 1.72707
| 4
| 2
| 20
| 67.69
|
CN1CC1C1(C)C2CN1CS2(=O)=O
|
CN1CC1C1(C)C2CN1CS2(=O)=O
| true
|
CC1CC1C1(C)C2CC1C(C)(C)C2
|
O=S1(=O)CN2CC1C2C1CN1
| 202.279
| 49.1038
| -0.8708
| 4
| 0
| 27
| 40.39
|
CN1CC(CC=O)(C=O)S(=O)(=O)N1
|
CN1CC(C=O)(CC=O)S(=O)(=O)N1
| false
|
CCCC1(CC)CC(C)CC1(C)C
|
O=S1(=O)CCNN1
| 206.223
| 44.1615
| -1.7071
| 5
| 1
| 23
| 83.55
|
CC1C=CCN1N=C1SNC(=N)S1
|
CC1C=CCN1N=c1s[nH]c(=N)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
N=c1[nH]sc(=NN2CC=CC2)s1
| 214.319
| 53.2724
| 0.69317
| 5
| 2
| 23
| 55.24
|
CC(N)(CO)CC1NC1S(O)(=O)=O
|
CC(N)(CO)CC1NC1S(=O)(=O)O
| false
|
CCC(C)(C)CC1CC1C(C)(C)C
|
C1CN1
| 210.255
| 46.5555
| -1.7281
| 5
| 4
| 27
| 122.56
|
CC1=CCC(C)(CC1=O)NC(N)=S
|
CC1=CCC(C)(NC(N)=S)CC1=O
| false
|
CC(C)CC1(C)CCC(C)C(C)C1
|
O=C1C=CCCC1
| 198.291
| 56.3241
| 0.8875
| 2
| 2
| 27
| 55.12
|
O=CNN1C(C#N)C2CN2S1(=O)=O
|
N#CC1C2CN2S(=O)(=O)N1NC=O
| false
|
CCCC1C(CC)C2CC2C1(C)C
|
O=S1(=O)NCC2CN21
| 202.195
| 39.8535
| -2.21582
| 4
| 1
| 19
| 93.28
|
CC1=C(C)C2(CNC(=S)NC2)NC1
|
CC1=C(C)C2(CNC(=S)NC2)NC1
| true
|
CC1CCC2(CC1)CCC(C)C2C
|
S=C1NCC2(C=CCN2)CN1
| 197.307
| 57.7111
| 0.1425
| 2
| 3
| 28
| 36.09
|
OC1CC2CNCC3=C(SC=N3)C12
|
OC1CC2CNCc3ncsc3C12
| false
|
CC1CC2CCCC3CCCC3C12
|
c1nc2c(s1)C1CCC1CNC2
| 196.275
| 50.6755
| 0.7107
| 4
| 2
| 25
| 45.15
|
COC12CCC1N=C(NC(N)=S)O2
|
COC12CCC1N=C(NC(N)=S)O2
| true
|
CCC12CCC1CC(CC(C)C)C2
|
C1=NC2CCC2O1
| 201.251
| 51.2031
| -0.2891
| 4
| 2
| 24
| 68.87
|
N=C1NC(NC2CC(C2)C#C)=CS1
|
C#CC1CC(Nc2csc(=N)[nH]2)C1
| false
|
CCC1CC(CC2CCC(C)C2)C1
|
N=c1[nH]c(NC2CCC2)cs1
| 193.275
| 53.4921
| 1.37937
| 3
| 3
| 24
| 51.67
|
ON=CNC1=CS(=O)(=O)CNCC1
|
O=S1(=O)C=C(NC=NO)CCNC1
| false
|
CCCCC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCCNC1
| 205.239
| 47.9037
| -0.7995
| 5
| 3
| 24
| 90.79
|
NC1=C2N(CC22CCCO2)C=C1Cl
|
Nc1c(Cl)cn2c1C1(CCCO1)C2
| false
|
CC1CC2CC3(CCCC3)C2C1C
|
c1cc2n(c1)CC21CCCO1
| 198.653
| 50.7184
| 1.743
| 3
| 1
| 24
| 40.18
|
NCCC=CC(=C)C1=NSC(O)=C1
|
C=C(C=CCCN)c1cc(O)sn1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1cnsc1
| 196.275
| 55.6242
| 1.7669
| 4
| 2
| 25
| 59.14
|
OC1=C(N=C(S1)C1=CCCO1)C#N
|
N#Cc1nc(C2=CCCO2)sc1O
| false
|
CCC1CC(C2CCCC2)CC1C
|
C1=C(c2nccs2)OCC1
| 194.215
| 47.0398
| 1.48158
| 5
| 1
| 19
| 66.14
|
OC12CC(C=C)C=C1C=CS2(=O)=O
|
C=CC1C=C2C=CS(=O)(=O)C2(O)C1
| false
|
CCC1CC2CCC(C)(C)C2(C)C1
|
O=S1(=O)C=CC2=CCCC21
| 198.243
| 49.3966
| 0.7494
| 3
| 1
| 23
| 54.37
|
ClC1=CC(C=CC=C)=CC(=O)N=C1
|
C=CC=Cc1cc(Cl)cnc(=O)c1
| false
|
CCCCC1CC(C)CCC(C)C1
|
O=c1cccccn1
| 193.633
| 54.748
| 2.2944
| 2
| 0
| 21
| 29.96
|
CC(N)=CS(=O)(=O)C1=CC2OC2C1
|
CC(N)=CS(=O)(=O)C1=CC2OC2C1
| true
|
CC(C)CC(C)(C)C1CC2CC2C1
|
C1=CC2OC2C1
| 201.247
| 48.2252
| 0.2762
| 4
| 1
| 24
| 72.69
|
NC(=O)CCC1C2CN2CS1(=O)=O
|
NC(=O)CCC1C2CN2CS1(=O)=O
| true
|
CC(C)CCC1C2CC2CC1(C)C
|
O=S1(=O)CC2CN2C1
| 204.251
| 46.4972
| -1.3094
| 4
| 1
| 25
| 80.24
|
CC1=CCN(NC(=S)N1)C(=N)CO
|
CC1=CCN(C(=N)CO)NC(=S)N1
| false
|
CCC(C)C1CCC(C)CC(C)C1
|
S=C1NC=CCNN1
| 200.267
| 54.1449
| -0.44553
| 3
| 4
| 25
| 71.38
|
CC(CN(C)C1=CN=CS1)NC=N
|
CC(CN(C)c1cncs1)NC=N
| false
|
CCCC(C)CC(C)C1CCCC1
|
c1cscn1
| 198.295
| 56.7654
| 1.16447
| 4
| 2
| 27
| 52.01
|
CNC(=S)N1C=NC2C(CC=O)C12
|
CNC(=S)N1C=NC2C(CC=O)C21
| false
|
CCCC1C2CCC(C(C)CC)C12
|
C1=NC2CC2N1
| 197.263
| 53.7357
| -0.2094
| 3
| 1
| 24
| 44.7
|
COC(=O)CNC1=CSN=C1C=C
|
C=Cc1nscc1NCC(=O)OC
| false
|
CCC(C)CCC1CCCC1CC
|
c1cnsc1
| 198.247
| 52.7107
| 1.371
| 5
| 1
| 23
| 51.22
|
CCC1C(=N)NS(=O)(=O)C1(C)C=C
|
C=CC1(C)C(CC)C(=N)NS1(=O)=O
| false
|
CCC1C(C)CC(C)(C)C1(C)CC
|
N=C1CCS(=O)(=O)N1
| 202.279
| 52.1652
| 0.86757
| 3
| 2
| 27
| 70.02
|
CC1C(COC2=C1C=C(O)S2)C=O
|
CC1c2cc(O)sc2OCC1C=O
| false
|
CCC1CCC2CC(C)CC2C1C
|
c1cc2c(s1)OCCC2
| 198.243
| 49.4478
| 1.7647
| 4
| 1
| 23
| 46.53
|
CC12CC1C=NNC2S(=O)(=O)C#C
|
C#CS(=O)(=O)C1NN=CC2CC21C
| false
|
CCC(C)(C)C1CCCC2CC21C
|
C1=NNCC2CC12
| 198.247
| 49.3825
| -0.0668
| 4
| 1
| 23
| 58.53
|
CC1=C(C2CN2C=N)S(=O)(=O)CC1
|
CC1=C(C2CN2C=N)S(=O)(=O)CC1
| true
|
CCC1CC1C1C(C)CCC1(C)C
|
O=S1(=O)CCC=C1C1CN1
| 200.263
| 50.3815
| 0.37017
| 3
| 1
| 25
| 61
|
CCC=C(COC)NC(=S)N(C)C
|
CCC=C(COC)NC(=S)N(C)C
| true
|
CCCC(CCC)CC(C)C(C)C
| 202.323
| 59.6707
| 1.3628
| 2
| 1
| 31
| 24.5
|
|
CC12CS(=O)(=O)C(=N)N1NC1CC21
|
CC12CS(=O)(=O)C(=N)N1NC1CC12
| false
|
CC1C2CC3CC3C2(C)CC1(C)C
|
N=C1N2NC3CC3C2CS1(=O)=O
| 201.251
| 46.7882
| -0.68303
| 4
| 2
| 24
| 73.26
|
CC1(C)CCNC1C1=COC(=O)S1
|
CC1(C)CCNC1c1coc(=O)s1
| false
|
CC1CCC(C2CCCC2(C)C)C1
|
O=c1occ(C2CCCN2)s1
| 199.275
| 51.9967
| 1.7619
| 4
| 1
| 26
| 42.24
|
OCC12OC(CC1(O)C#C)S2(=O)=O
|
C#CC1(O)CC2OC1(CO)S2(=O)=O
| false
|
CCC1(C)CC2CC1(CC)C2(C)C
|
O=S1(=O)C2CCC1O2
| 204.203
| 42.0094
| -1.7859
| 5
| 2
| 21
| 83.83
|
CC(N1CC1C#C)C1=C(N)N=NS1
|
C#CC1CN1C(C)c1snnc1N
| false
|
CCC1CC1C(C)C1CCCC1C
|
c1nnsc1CN1CC1
| 194.263
| 52.0634
| 0.4987
| 5
| 1
| 23
| 54.81
|
CCNC(=S)N(C)CC1OC=NO1
|
CCNC(=S)N(C)CC1OC=NO1
| true
|
CCCC(C)C(C)CC1CCCC1
|
C1=NOCO1
| 203.267
| 53.3547
| 0.1288
| 4
| 1
| 26
| 46.09
|
C=CN(C=O)C1=NSC2=C1SC=C2
|
C=CN(C=O)c1nsc2ccsc12
| false
|
CCC(CC)C1CCC2CCCC21
|
c1cc2sncc2s1
| 210.283
| 56.237
| 2.4641
| 4
| 0
| 19
| 33.2
|
C=CCCNC1=NC2=C(S1)C=CN2
|
C=CCCNc1nc2[nH]ccc2s1
| false
|
CCCCCC1CC2CCCC2C1
|
c1cc2scnc2[nH]1
| 193.275
| 57.2744
| 2.6124
| 3
| 2
| 24
| 40.71
|
CC=CN(O)C(=S)NN(C)CC=C
|
C=CCN(C)NC(=S)N(O)C=CC
| false
|
CCCC(C)CC(C)C(C)CCC
| 201.295
| 57.0002
| 1.1185
| 3
| 2
| 28
| 38.74
|
|
NC1=CS(=O)(=O)S(=O)(=O)C=CC=C1
|
NC1=CS(=O)(=O)S(=O)(=O)C=CC=C1
| true
|
CC1CCCCC(C)(C)C(C)(C)C1
|
O=S1(=O)C=CC=CC=CS1(=O)=O
| 221.259
| 48.39
| -0.3854
| 5
| 1
| 20
| 94.3
|
CC#CC1=C(CC(O)C=C)SC=N1
|
C=CC(O)Cc1scnc1C#CC
| false
|
CCCC1CCCC1CC(C)CC
|
c1cscn1
| 193.271
| 54.5738
| 1.6039
| 3
| 1
| 24
| 33.12
|
CNC(=S)N1CC2COCC2(N)C1
|
CNC(=S)N1CC2COCC2(N)C1
| true
|
CCC(C)C1CC2CCCC2(C)C1
|
C1NCC2COCC12
| 201.295
| 54.4581
| -0.8498
| 3
| 2
| 28
| 50.52
|
CNC1CCC1(C)NC(=S)NC=C
|
C=CNC(=S)NC1(C)CCC1NC
| false
|
CCCC(C)CC1(C)CCC1CC
|
C1CCC1
| 199.323
| 59.5531
| 0.7345
| 2
| 3
| 30
| 36.09
|
COC1CNS(=O)(=O)CC2(C)CC12
|
COC1CNS(=O)(=O)CC2(C)CC12
| true
|
CCC1CCC(C)(C)CC2(C)CC12
|
O=S1(=O)CC2CC2CCN1
| 205.279
| 48.8005
| -0.0394
| 3
| 1
| 28
| 55.4
|
C=C1CC2CC3=NSN=C3OC1O2
|
C=C1CC2Cc3nsnc3OC1O2
| false
|
CC1CC2CC1CC1CCCC1C2
|
C=C1CC2Cc3nsnc3OC1O2
| 196.231
| 46.659
| 1.1442
| 5
| 0
| 21
| 44.24
|
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