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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=S)N2C1C=C(C)C2C=C
|
C=CC1C(C)=CC2C(C)NC(=S)N12
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
S=C1NCC2C=CCN12
| 194.303
| 58.5647
| 1.4481
| 1
| 1
| 27
| 15.27
|
COC(C)C1=C2C(O)CC2=C(O)S1
|
COC(C)c1sc(O)c2c1C(O)C2
| false
|
CCC(C)C1CC(C)C2CC(C)C12
|
c1scc2c1CC2
| 200.259
| 50.0716
| 1.7506
| 4
| 2
| 25
| 49.69
|
C=C(C#CC1CO1)S(=O)(=O)CC=O
|
C=C(C#CC1CO1)S(=O)(=O)CC=O
| true
|
CCCC(C)(C)C(C)CCC1CC1
|
C1CO1
| 200.215
| 46.5068
| -0.484
| 4
| 0
| 21
| 63.74
|
CN=C1N=C(CCC=O)NS1(=O)=O
|
CN=C1N=C(CCC=O)NS1(=O)=O
| true
|
CCCCC1CC(CC)C(C)(C)C1
|
N=C1N=CNS1(=O)=O
| 203.223
| 48.1475
| -0.7172
| 4
| 1
| 22
| 87.96
|
CC1=C2COCS(=O)(=O)CN2N=C1
|
Cc1cnn2c1COCS(=O)(=O)C2
| false
|
CC1CCC2CC(C)(C)CCCC12
|
O=S1(=O)COCc2ccnn2C1
| 202.235
| 45.5398
| 0.05152
| 5
| 0
| 23
| 61.19
|
C=C1CNC2=C(CCC=C1)N=CS2
|
C=C1C=CCCc2ncsc2NC1
| false
|
CC1CCCCC2CCCC2CC1
|
C=C1C=CCCc2ncsc2NC1
| 192.287
| 57.2047
| 2.6136
| 3
| 1
| 25
| 24.92
|
NN=C1NC=CON2C=CC(Cl)=C12
|
NN=C1NC=COn2ccc(Cl)c21
| false
|
CCC1CCCCC2CCC(C)C12
|
N=C1NC=COn2cccc21
| 198.613
| 49.0221
| 0.2648
| 4
| 2
| 20
| 64.57
|
ClC1=CN=NC2=C1N=CC2=CC#N
|
N#CC=C1C=Nc2c(Cl)cnnc21
| false
|
CCCC1CCC2C(C)CCCC12
|
C=C1C=Nc2ccnnc21
| 190.593
| 48.784
| 1.75288
| 4
| 0
| 16
| 61.93
|
CCC#CC1C(O)C2=CSC(=N)N12
|
CCC#CC1C(O)c2csc(=N)n21
| false
|
CCCCC1C(C)C2CCC(C)C12
|
N=c1scc2n1CC2
| 194.259
| 50.2275
| 1.03057
| 4
| 2
| 23
| 49.01
|
NCC1NC(C=C1C#C)S(O)(=O)=O
|
C#CC1=CC(S(=O)(=O)O)NC1CN
| false
|
CCC1CC(C(C)(C)C)CC1CC
|
C1=CCNC1
| 202.235
| 48.2307
| -1.3096
| 4
| 3
| 23
| 92.42
|
NCCC12C=CC(NS1(=O)=O)C2N
|
NCCC12C=CC(NS1(=O)=O)C2N
| true
|
CCCC12CCC(CC1(C)C)C2C
|
O=S1(=O)NC2C=CC1C2
| 203.267
| 49.3613
| -1.7273
| 4
| 3
| 26
| 98.21
|
CC1CC2=NC(SN12)=NC1CC1O
|
CC1Cc2nc(=NC3CC3O)sn21
| false
|
CC1CC1CC1CC2CC(C)C2C1
|
C1Cn2sc(=NC3CC3)nc21
| 197.263
| 48.4938
| 0.0956
| 5
| 1
| 24
| 50.41
|
NN1CCC2=CN=CNC2S1(=O)=O
|
NN1CCC2=CN=CNC2S1(=O)=O
| true
|
CC1CCC2CCCCC2C1(C)C
|
O=S1(=O)NCCC2=CN=CNC21
| 202.239
| 47.9289
| -1.2629
| 5
| 2
| 23
| 87.79
|
CC(O)C1=C(C#C)N(C=C)C(=O)S1
|
C#Cc1c(C(C)O)sc(=O)n1C=C
| false
|
CCC1C(C)CC(C(C)C)C1CC
|
O=c1[nH]ccs1
| 195.243
| 53.5348
| 1.0449
| 4
| 1
| 22
| 42.23
|
CC(=O)C1=NN2SC=C(O)C2=NC1
|
CC(=O)C1=NN2SC=C(O)C2=NC1
| true
|
CC(C)C1CCC2C(C)CCC2C1
|
C1=CC2=NCC=NN2S1
| 197.219
| 50.5598
| 0.7067
| 6
| 1
| 20
| 65.26
|
CC(O)C1C(CNCS1(=O)=O)C#N
|
CC(O)C1C(C#N)CNCS1(=O)=O
| false
|
CCC1CCCC(C)(C)C1C(C)C
|
O=S1(=O)CCCNC1
| 204.251
| 46.3613
| -1.14892
| 5
| 2
| 25
| 90.19
|
CC1CC(=CC1N)C1=C(C)C=CS1
|
Cc1ccsc1C1=CC(N)C(C)C1
| false
|
CC1CC(C2CCCC2C)CC1C
|
C1=C(c2cccs2)CCC1
| 193.315
| 58.7894
| 2.80702
| 2
| 1
| 28
| 26.02
|
CC(=CC#C)C1NS(=O)(=O)CC1N
|
C#CC=C(C)C1NS(=O)(=O)CC1N
| false
|
CCCC(C)C1CC(C)(C)CC1C
|
O=S1(=O)CCCN1
| 200.263
| 51.2759
| -0.8052
| 3
| 2
| 25
| 72.19
|
CN1CC2(CO2)CN(C2CC2)C1=S
|
CN1CC2(CO2)CN(C2CC2)C1=S
| true
|
CC1CC2(CC2)CC(C2CC2)C1C
|
S=C1NCC2(CO2)CN1C1CC1
| 198.291
| 53.639
| 0.4501
| 2
| 0
| 27
| 19.01
|
CC1C2CN3CC(O)C3S(=O)(=O)C12
|
CC1C2CN3CC(O)C3S(=O)(=O)C12
| true
|
CC1CC2CC3C(C)C3C(C)(C)C12
|
O=S1(=O)C2CC2CN2CCC21
| 203.263
| 46.7296
| -0.9481
| 4
| 1
| 26
| 57.61
|
CC(O)C(C)CCC(=O)S(C)(=O)=O
|
CC(O)C(C)CCC(=O)S(C)(=O)=O
| true
|
CC(C)C(C)CCC(C)C(C)(C)C
| 208.279
| 49.9296
| 0.3547
| 4
| 1
| 29
| 71.44
|
|
ON1C(=S)NC(=N)C11CNC1C#C
|
C#CC1NCC12C(=N)NC(=S)N2O
| false
|
CCC1CCC12C(C)CC(C)C2C
|
N=C1NC(=S)NC12CNC2
| 196.235
| 50.4406
| -1.11323
| 4
| 4
| 21
| 71.38
|
CCC=C1C(CC)OC2=CSN=C12
|
CCC=C1c2nscc2OC1CC
| false
|
CCCC1C(CC)CC2CCCC21
|
C=C1COc2csnc21
| 195.287
| 55.089
| 3.1075
| 3
| 0
| 26
| 22.12
|
OC1CCCCC1NC1=NC=NS1
|
OC1CCCCC1Nc1ncns1
| false
|
CC1CCCCC1CC1CCCC1
|
c1nsc(NC2CCCCC2)n1
| 199.279
| 51.7945
| 1.2535
| 5
| 2
| 26
| 58.04
|
NN1SC(N)=C(C(=C)CCO)C1=O
|
C=C(CCO)c1c(N)sn(N)c1=O
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
O=c1ccs[nH]1
| 201.251
| 53.8786
| -0.3986
| 6
| 3
| 24
| 94.27
|
CC1(C)CC(N1)C1=CC=C(CN)S1
|
CC1(C)CC(c2ccc(CN)s2)N1
| false
|
CCC1CCC(C2CC(C)(C)C2)C1
|
c1csc(C2CCN2)c1
| 196.319
| 56.7831
| 2.0198
| 3
| 2
| 29
| 38.05
|
CNN1CC(N)(CCN)CS1(=O)=O
|
CNN1CC(N)(CCN)CS1(=O)=O
| true
|
CCCC1(C)CC(CC)C(C)(C)C1
|
O=S1(=O)CCCN1
| 208.287
| 50.1423
| -2.1875
| 5
| 3
| 29
| 101.45
|
CC12OC1(C)C(=O)N(C(N)=S)C2=N
|
CC12OC1(C)C(=O)N(C(N)=S)C2=N
| true
|
CC(C)C1C(C)C2(C)CC2(C)C1C
|
N=C1NC(=O)C2OC12
| 199.235
| 49.2531
| -0.40293
| 4
| 2
| 22
| 82.71
|
O=CC1N2C(=S)NC=C3CNCC123
|
O=CC1N2C(=S)NC=C3CNCC312
| false
|
CCC1C2C(C)CCC3CCCC312
|
S=C1NC=C2CNCC23CN13
| 195.247
| 51.1084
| -1.0165
| 3
| 2
| 22
| 44.14
|
O=S1(=O)OC(C=CC2CCN2)C=C1
|
O=S1(=O)C=CC(C=CC2CCN2)O1
| false
|
CC1(C)CCC(CCC2CCC2)C1
|
O=S1(=O)C=CC(C=CC2CCN2)O1
| 201.247
| 48.4805
| 0.1468
| 4
| 1
| 24
| 55.4
|
OC1CCCOC2CS(=O)(=O)CC12
|
O=S1(=O)CC2OCCCC(O)C2C1
| false
|
CC1CCCCC2CC(C)(C)CC12
|
O=S1(=O)CC2CCCCOC2C1
| 206.263
| 47.1246
| -0.4291
| 4
| 1
| 27
| 63.6
|
C1C2CCOC3=NSC(O3)=NNC12
|
C1CC2CC2NN=C2OC(=NS2)O1
| false
|
C1CC2CCC(CCC3CC3C1)C2
|
C1CC2CC2NN=C2OC(=NS2)O1
| 199.235
| 49.1457
| 0.6902
| 6
| 1
| 22
| 55.21
|
C=CC1CCOC=CC2=CSC1=C2
|
C=CC1CCOC=Cc2csc1c2
| false
|
CCC1CCCCCC2CCC1C2
|
C1=Cc2csc(c2)CCCO1
| 192.283
| 56.86
| 3.4087
| 2
| 0
| 25
| 9.23
|
CN(C)C1=NC2=C(CCC1)SN=C2
|
CN(C)C1=Nc2cnsc2CCC1
| false
|
CC(C)C1CCCC2CCCC2C1
|
C1=Nc2cnsc2CCC1
| 195.291
| 55.834
| 2.071
| 4
| 0
| 26
| 28.49
|
CC1(CO)CNCC11CS(=O)(=O)O1
|
CC1(CO)CNCC12CS(=O)(=O)O2
| false
|
CCC1(C)CCCC12CC(C)(C)C2
|
O=S1(=O)CC2(CCNC2)O1
| 207.251
| 45.6653
| -1.313
| 5
| 2
| 26
| 75.63
|
CC1CC1C1(C)CNC(=S)N(N)C1
|
CC1CC1C1(C)CNC(=S)N(N)C1
| true
|
CC1CCC(C)(C2CC2C)CC1C
|
S=C1NCC(C2CC2)CN1
| 199.323
| 56.8721
| 0.7125
| 2
| 2
| 30
| 41.29
|
COCC(C(O)C=C)S(=O)(=O)NN
|
C=CC(O)C(COC)S(=O)(=O)NN
| false
|
CCCC(C(C)CC)C(C)(C)CC
| 210.255
| 48.1107
| -1.6586
| 5
| 3
| 27
| 101.65
|
|
C1CC2=CC3=NC(CNC1=N2)=CS3
|
C1=C2CCC(=N2)NCc2csc1n2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=C2CCC(=N2)NCc2csc1n2
| 191.259
| 53.5997
| 1.7795
| 4
| 1
| 22
| 37.28
|
CCC1OC1C1=NSN(C=C)C1=O
|
C=Cn1snc(C2OC2CC)c1=O
| false
|
CCC1CCC(C2CC2CC)C1C
|
O=c1[nH]snc1C1CO1
| 198.247
| 50.666
| 1.2552
| 5
| 0
| 23
| 47.42
|
CCC(=O)N1SC=CC1=NC(N)=O
|
CCC(=O)n1sccc1=NC(N)=O
| false
|
CCC(C)C1CCCC1CC(C)C
|
N=c1ccs[nH]1
| 199.235
| 48.3729
| 0.5792
| 4
| 1
| 22
| 77.45
|
C=C1C(=O)C(C#C)N2SC(=O)C=C12
|
C#CC1C(=O)C(=C)c2cc(=O)sn21
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
C=C1C(=O)Cn2sc(=O)cc21
| 191.211
| 50.49
| 0.68
| 4
| 0
| 18
| 39.07
|
CC1CC1C1(C)C2CN2C(=S)N1N
|
CC1CC1C1(C)C2CN2C(=S)N1N
| true
|
CC1CC1C1(C)C(C)C(C)C2CC21
|
S=C1NC(C2CC2)C2CN12
| 197.307
| 54.7944
| 0.5595
| 2
| 1
| 28
| 32.27
|
CC1CN(C=C(C)C=O)C(=S)NN1
|
CC(C=O)=CN1CC(C)NNC1=S
| false
|
CCC(C)CC1CC(C)CCC1C
|
S=C1NCCNN1
| 199.279
| 54.8584
| 0.1723
| 3
| 2
| 26
| 44.37
|
C=C1CCN2C(CS1(=O)=O)C2C=O
|
C=C1CCN2C(C=O)C2CS1(=O)=O
| false
|
CCC1C2CCC(C)C(C)(C)CC12
|
C=C1CCN2CC2CS1(=O)=O
| 201.247
| 47.8898
| -0.4297
| 4
| 0
| 24
| 54.22
|
OCC1=NC=C(S1)C1CC2OC2C1
|
OCc1ncc(C2CC3OC3C2)s1
| false
|
CCC1CCC(C2CC3CC3C2)C1
|
c1ncc(C2CC3OC3C2)s1
| 197.259
| 48.6728
| 1.2802
| 4
| 1
| 24
| 45.65
|
NCC1CC(=CO1)N1N=CSC1=O
|
NCC1CC(n2ncsc2=O)=CO1
| false
|
CCC1CCC(C2CCCC2C)C1
|
O=c1scnn1C1=COCC1
| 199.235
| 49.1914
| -0.1492
| 6
| 1
| 22
| 70.14
|
CC(N)C1=NC=C2CC(N)C2=C1Cl
|
CC(N)c1ncc2c(c1Cl)C(N)C2
| false
|
CC(C)C1CCC2CC(C)C2C1C
|
c1cc2c(cn1)CC2
| 197.669
| 52.4818
| 1.3106
| 3
| 2
| 25
| 64.93
|
CON(C(N)=S)C(=O)C=C(C)C#N
|
CON(C(=O)C=C(C)C#N)C(N)=S
| false
|
CCC(C)CC(C)C(CC)C(C)C
| 199.235
| 50.0104
| 0.08988
| 4
| 1
| 22
| 79.35
|
|
CC1CCC(O)CS(=O)(=O)C1(C)O
|
CC1CCC(O)CS(=O)(=O)C1(C)O
| true
|
CC1CCC(C)C(C)(C)C(C)(C)C1
|
O=S1(=O)CCCCCC1
| 208.279
| 48.8154
| -0.0995
| 4
| 2
| 29
| 74.6
|
CCC1(C)OCC(=O)C(O)S1(=O)=O
|
CCC1(C)OCC(=O)C(O)S1(=O)=O
| true
|
CCC1(C)CCC(C)C(C)C1(C)C
|
O=C1COCS(=O)(=O)C1
| 208.235
| 44.5816
| -0.5549
| 5
| 1
| 25
| 80.67
|
CNN1CCOC=C(C)CS1(=O)=O
|
CNN1CCOC=C(C)CS1(=O)=O
| true
|
CCC1CCCCC(C)CC1(C)C
|
O=S1(=O)CC=COCCN1
| 206.267
| 49.2615
| -0.3134
| 4
| 1
| 27
| 58.64
|
CC(=C)C1=CSC(CCC2CC2)=N1
|
C=C(C)c1csc(CCC2CC2)n1
| false
|
CC(C)C1CCC(CCC2CC2)C1
|
c1csc(CCC2CC2)n1
| 193.315
| 57.867
| 3.5188
| 2
| 0
| 28
| 12.89
|
COC12OCC3C1NNC(=S)NC23
|
COC12OCC3C1NNC(=S)NC32
| false
|
CCC12CCC3C1CCC(C)CC32
|
S=C1NNC2C3COC2C3N1
| 201.251
| 48.7631
| -1.2914
| 4
| 3
| 24
| 54.55
|
CN=C1NS(=O)(=O)C2=C1C=C(N)S2
|
CN=C1NS(=O)(=O)c2sc(N)cc21
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
N=C1NS(=O)(=O)c2sccc21
| 217.275
| 51.5139
| -0.0014
| 5
| 2
| 20
| 84.55
|
CNCC(C(C)C)C1CS(=O)(=O)N1
|
CNCC(C(C)C)C1CS(=O)(=O)N1
| true
|
CCCC(C(C)C)C1CC(C)(C)C1
|
O=S1(=O)CCN1
| 206.311
| 52.9652
| -0.2204
| 3
| 2
| 31
| 58.2
|
CC(C)OC(=C)C=NNC(=S)NO
|
C=C(C=NNC(=S)NO)OC(C)C
| false
|
CCC(C)CCCC(C)CC(C)C
| 203.267
| 54.5089
| 0.7642
| 4
| 3
| 26
| 65.88
|
|
ClC1=CC2=C3C=C1C1OC(C31)C2=O
|
O=C1c2cc(Cl)c3cc2C2C1OC32
| false
|
CC1CC2C(C)C3CC4C1CC2C34
|
O=C1c2ccc3cc2C2C1OC32
| 192.601
| 46.1375
| 2.0734
| 2
| 0
| 18
| 26.3
|
CN1C2C(C=O)C3(CC3)C1S2(=O)=O
|
CN1C2C(C=O)C3(CC3)C1S2(=O)=O
| true
|
CCC1C2C(C)C(C2(C)C)C12CC2
|
O=S1(=O)C2CC3(CC3)C1N2
| 201.247
| 45.4798
| -0.3923
| 4
| 0
| 24
| 54.45
|
CN1NS(=O)(=O)C2=CC(=C)C(=C)C12
|
C=C1C=C2C(C1=C)N(C)NS2(=O)=O
| false
|
CC1CC2C(C(C)CC2(C)C)C1C
|
C=C1C=C2C(NNS2(=O)=O)C1=C
| 198.247
| 49.9695
| 0.1447
| 3
| 1
| 23
| 49.41
|
CNC(=S)NN=CC1=CCCNC1
|
CNC(=S)NN=CC1=CCCNC1
| true
|
CCC(C)CCCC1CCCCC1
|
C1=CCNCC1
| 198.295
| 58.8551
| -0.0142
| 3
| 3
| 27
| 48.45
|
CC1(N)C2(N)CNCC2NS1(=O)=O
|
CC1(N)C2(N)CNCC2NS1(=O)=O
| true
|
CC1(C)CC2CCCC2(C)C1(C)C
|
O=S1(=O)CC2CNCC2N1
| 206.271
| 48.224
| -2.7364
| 5
| 4
| 27
| 110.24
|
CC(N)C1CC2CN(C)C(=S)NC12
|
CC(N)C1CC2CN(C)C(=S)NC21
| false
|
CC(C)C1CC2CC(C)C(C)CC21
|
S=C1NCC2CCC2N1
| 199.323
| 57.3981
| 0.1582
| 2
| 2
| 30
| 41.29
|
CCC(=N)N1C=C(Cl)C(N)=NC1=O
|
CCC(=N)n1cc(Cl)c(N)nc1=O
| false
|
CCC(C)C1CC(C)C(C)CC1C
|
O=c1nccc[nH]1
| 200.629
| 51.3351
| 0.71427
| 5
| 2
| 22
| 84.76
|
NC1C2CC1N=C1C=NSN1CC2
|
NC1C2CCN3SN=CC3=NC1C2
| false
|
CC1C2CCC3CCCC3CC1C2
|
C1=NSN2CCC3CC(C3)N=C12
| 196.279
| 54.7114
| 0.454
| 5
| 1
| 25
| 53.98
|
CC1C2(C)CONS(=O)(=O)C12CN
|
CC1C2(C)CONS(=O)(=O)C12CN
| true
|
CCC12C(C)C1(C)CCCC2(C)C
|
O=S1(=O)NOCC2CC21
| 206.267
| 47.0639
| -0.7955
| 4
| 2
| 27
| 81.42
|
CC=C1C2CCC1S(=O)(=O)OC=C2
|
CC=C1C2C=COS(=O)(=O)C1CC2
| false
|
CCC1C2CCCC(C)(C)C1CC2
|
C=C1C2C=COS(=O)(=O)C1CC2
| 200.259
| 49.4138
| 1.585
| 3
| 0
| 25
| 43.37
|
CC12C3CC(=NO)C1C3CS2(=O)=O
|
CC12C3CC(=NO)C1C3CS2(=O)=O
| true
|
CCC1CC2C3CC(C)(C)C2(C)C13
|
N=C1CC2C3CS(=O)(=O)C2C13
| 201.247
| 46.5003
| 0.2696
| 4
| 1
| 24
| 66.73
|
CC12CS(=O)(=O)C1N(C=C2)C(N)=N
|
CC12C=CN(C(=N)N)C1S(=O)(=O)C2
| false
|
CC(C)C1CCC2(C)CC(C)(C)C12
|
O=S1(=O)CC2C=CNC21
| 201.251
| 48.5749
| -0.53003
| 3
| 2
| 24
| 87.25
|
CC(C)S(=O)(=O)N(O)C1=CC=CC1
|
CC(C)S(=O)(=O)N(O)C1=CC=CC1
| true
|
CC(C)C(C)(C)C(C)C1CCCC1
|
C1=CCC=C1
| 203.263
| 49.5213
| 1.2596
| 3
| 1
| 26
| 57.61
|
C=CCC(=O)C1=NC=C2C=NSN12
|
C=CCC(=O)c1ncc2cnsn12
| false
|
CCCC(C)C1CCC2CCCC21
|
c1ncn2sncc12
| 193.231
| 50.0085
| 1.5496
| 5
| 0
| 20
| 47.26
|
NC12CC3C(N3C1)C(=C2)S(O)(=O)=O
|
NC12C=C(S(=O)(=O)O)C3C(C1)N3C2
| false
|
CC12CC3C(C1)C3C(C(C)(C)C)C2
|
C1=CC2C3CC1CN23
| 202.235
| 45.449
| -1.0743
| 4
| 2
| 23
| 83.4
|
COC1=CS(=O)(=O)C=C(C)CC=C1
|
COC1=CS(=O)(=O)C=C(C)CC=C1
| true
|
CCC1CCCC(C)CC(C)(C)C1
|
O=S1(=O)C=CC=CCC=C1
| 200.259
| 51.5258
| 1.7527
| 3
| 0
| 25
| 43.37
|
CC(NC1=C(N)C=NN1)S(C)(=O)=O
|
CC(Nc1[nH]ncc1N)S(C)(=O)=O
| false
|
CC1CCCC1CC(C)C(C)(C)C
|
c1cn[nH]c1
| 204.255
| 50.9286
| -0.2056
| 5
| 3
| 25
| 100.87
|
CC1=C2OC=CC(=N)NNC(S2)=N1
|
Cc1nc2sc1OC=CC(=N)NN2
| false
|
CC1CCCC2CC(CC1)CC2C
|
N=C1C=COc2cnc(s2)NN1
| 196.235
| 51.1041
| 1.25139
| 5
| 3
| 21
| 70.03
|
OC1C2CC3(O)COC2S(=O)(=O)C13
|
O=S1(=O)C2OCC3(O)CC2C(O)C31
| false
|
CC1C2CC3(C)CCC2C(C)(C)C13
|
O=S1(=O)C2CC3CC2COC31
| 206.219
| 41.5114
| -1.7484
| 5
| 2
| 23
| 83.83
|
CC#CC(=O)NOC1=C(C)N=NS1
|
CC#CC(=O)NOc1snnc1C
| false
|
CCCC(C)CCC1CCCC1C
|
c1csnn1
| 197.219
| 46.8667
| 0.27982
| 5
| 1
| 20
| 64.11
|
CC(C=CC(=C)C#N)C1=CC=NS1
|
C=C(C#N)C=CC(C)c1ccns1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1cnsc1
| 190.271
| 54.422
| 2.88258
| 3
| 0
| 23
| 36.68
|
CNC(=S)N1CC2C(C)CCC2=N1
|
CNC(=S)N1CC2C(=N1)CCC2C
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
C1CC2=NNCC2C1
| 197.307
| 57.6867
| 1.2084
| 2
| 1
| 28
| 27.63
|
C=C(NC(=S)N1CCC=CC1)C#N
|
C=C(C#N)NC(=S)N1CC=CCC1
| false
|
CCC(C)CC(C)C1CCCCC1
|
C1=CCNCC1
| 193.275
| 55.8167
| 1.16008
| 2
| 1
| 24
| 39.06
|
NN=CC(C1CC1)C1=NC(O)=CS1
|
NN=CC(c1nc(O)cs1)C1CC1
| false
|
CCCC(C1CC1)C1CCC(C)C1
|
c1csc(CC2CC2)n1
| 197.263
| 51.9232
| 1.2868
| 5
| 2
| 24
| 71.5
|
NCC1CCOS(=O)(=O)OC1C=C
|
C=CC1OS(=O)(=O)OCCC1CN
| false
|
CCC1CCCC(C)(C)CC1CC
|
O=S1(=O)OCCCCO1
| 207.251
| 47.1032
| -0.2024
| 5
| 1
| 26
| 78.62
|
COCCC1=CC(=NC=O)N(O)S1
|
COCCc1cc(=NC=O)n(O)s1
| false
|
CCCCC1CC(C)C(CCC)C1
|
N=c1ccs[nH]1
| 202.235
| 46.7005
| 0.0329
| 5
| 1
| 23
| 63.82
|
CCN=C1C=CN2C(O)=CSC2=N1
|
CCN=c1ccn2c(O)csc2n1
| false
|
CCCC1CCC2C(C)CCC2C1
|
N=c1ccn2ccsc2n1
| 195.247
| 50.8378
| 1.022
| 5
| 1
| 22
| 49.89
|
C=CC#CC1CN(C1)C1=NC=CS1
|
C=CC#CC1CN(c2nccs2)C1
| false
|
CCCCC1CC(C2CCCC2)C1
|
c1csc(N2CCC2)n1
| 190.271
| 55.79
| 1.7687
| 3
| 0
| 23
| 16.13
|
C=C(C=O)C(=CC#N)C1=NSC=N1
|
C=C(C=O)C(=CC#N)c1ncsn1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1ncsn1
| 191.215
| 48.703
| 1.20018
| 5
| 0
| 18
| 66.64
|
CCC1OC(CCN)C2=C1SN=C2
|
CCC1OC(CCN)c2cnsc21
| false
|
CCCC1CC(CC)C2CCCC12
|
c1nsc2c1COC2
| 198.291
| 52.6434
| 2.0143
| 4
| 1
| 27
| 48.14
|
C=CC#CCNC=NC1=CSN=C1
|
C=CC#CCNC=Nc1cnsc1
| false
|
CCCCCCCCC1CCCC1
|
c1cnsc1
| 191.259
| 56.2417
| 1.5819
| 3
| 1
| 22
| 37.28
|
CN(C=O)C1=C(CC(N)=N)SN=C1
|
CN(C=O)c1cnsc1CC(=N)N
| false
|
CCC(C)C1CCCC1CC(C)C
|
c1cnsc1
| 198.251
| 52.1991
| 0.21417
| 4
| 2
| 23
| 83.07
|
N=C1CC2C3OC(C2=CN1)S3(=O)=O
|
N=C1CC2C(=CN1)C1OC2S1(=O)=O
| false
|
CC1CCC2C(C1)C1CC2C1(C)C
|
N=C1CC2C(=CN1)C1OC2S1(=O)=O
| 200.219
| 44.6332
| -0.43213
| 4
| 2
| 21
| 79.25
|
CC1CC(C)C(=O)C2N1CS2(=O)=O
|
CC1CC(C)N2CS(=O)(=O)C2C1=O
| false
|
CC1CC(C)C2CC(C)(C)C2C1C
|
O=C1CCCN2CS(=O)(=O)C12
| 203.263
| 47.6638
| -0.0022
| 4
| 0
| 26
| 54.45
|
CN1NC2(C)C(C#C)C2(C)S1(=O)=O
|
C#CC1C2(C)NN(C)S(=O)(=O)C12C
| false
|
CCC1C2(C)CC(C)C(C)(C)C12C
|
O=S1(=O)NNC2CC21
| 200.263
| 48.9515
| -0.4534
| 3
| 1
| 25
| 49.41
|
OC1=C(C2CCC2)N2SN=NC2=N1
|
Oc1nc2nnsn2c1C1CCC1
| false
|
CC1CC2CCCC2C1C1CCC1
|
c1nc2nnsn2c1C1CCC1
| 196.235
| 46.9158
| 1.1589
| 6
| 1
| 21
| 63.31
|
CC(=O)C1CC(C1)C1=NN=C(C)S1
|
CC(=O)C1CC(c2nnc(C)s2)C1
| false
|
CC1CCC(C2CC(C(C)C)C2)C1
|
c1nnc(C2CCC2)s1
| 196.275
| 50.792
| 1.92912
| 4
| 0
| 25
| 42.85
|
C=CC1C2(OCC(O2)S1(=O)=O)C=O
|
C=CC1C2(C=O)OCC(O2)S1(=O)=O
| false
|
CCC1C2(CC)CCC(C2)C1(C)C
|
O=S1(=O)CC2OCC1O2
| 204.203
| 42.5248
| -0.7625
| 5
| 0
| 21
| 69.67
|
C=C1CNC2C3NNS(=O)(=O)C1C23
|
C=C1CNC2C3NNS(=O)(=O)C1C23
| true
|
CC1CCC2C3CCC(C)(C)C1C23
|
C=C1CNC2C3NNS(=O)(=O)C1C23
| 201.251
| 47.1879
| -1.681
| 4
| 3
| 24
| 70.23
|
ON1C2CCC(NC1=S)C1CC2N1
|
ON1C(=S)NC2CCC1C1CC2N1
| false
|
CC1CC2CCC(C3CC2C3)C1C
|
S=C1NC2CCC(N1)C1CC2N1
| 199.279
| 51.4979
| -0.1728
| 3
| 3
| 26
| 47.53
|
CN=C1N(NC(C)=C1Cl)C1CC1N
|
CN=c1c(Cl)c(C)[nH]n1C1CC1N
| false
|
CCC1C(C)C(C)CC1C1CC1C
|
N=c1cc[nH]n1C1CC1
| 200.673
| 51.6461
| 0.58062
| 3
| 2
| 26
| 59.1
|
CN1C(=S)NCC1=CC1=NC=NS1
|
CN1C(=S)NCC1=Cc1ncns1
| false
|
CC1CCC(CC2CCCC2)C1C
|
S=C1NCC(=Cc2ncns2)N1
| 212.303
| 56.2497
| 0.6989
| 4
| 1
| 21
| 41.05
|
CC#CC1(C)C=CS(=O)(=O)N1C=N
|
CC#CC1(C)C=CS(=O)(=O)N1C=N
| true
|
CCCC1(C)CCC(C)(C)C1CC
|
O=S1(=O)C=CCN1
| 198.247
| 50.5375
| 0.53457
| 3
| 1
| 23
| 61.23
|
NCC=CC1=CCC(=O)NS1(=O)=O
|
NCC=CC1=CCC(=O)NS1(=O)=O
| true
|
CCCCC1CCC(C)CC1(C)C
|
O=C1CC=CS(=O)(=O)N1
| 202.235
| 47.9569
| -0.7651
| 4
| 2
| 23
| 89.26
|
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