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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1CS(=O)(=O)NO
|
CC1CC1CS(=O)(=O)NO
| true
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 165.214
| 35.98
| -0.049
| 3
| 2
| 21
| 66.4
|
CN1CC2CCC2S1(=O)=O
|
CN1CC2CCC2S1(=O)=O
| true
|
CC1CC2CCC2C1(C)C
|
O=S1(=O)NCC2CCC21
| 161.226
| 38.0618
| 0.0402
| 2
| 0
| 21
| 37.38
|
CC12CONS(=O)(=O)C1N2
|
CC12CONS(=O)(=O)C1N2
| true
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)NOCC2NC21
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 77.34
|
CN1CCCONS1(=O)=O
|
CN1CCCONS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)NCCCON1
| 166.202
| 35.2545
| -0.9121
| 3
| 1
| 20
| 58.64
|
C=C(C#N)C1CS(=O)(=O)C1
|
C=C(C#N)C1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 157.194
| 36.8968
| 0.11078
| 3
| 0
| 17
| 57.93
|
ON=C1CCS(=O)(=O)CC1
|
O=S1(=O)CCC(=NO)CC1
| false
|
CCC1CCC(C)(C)CC1
|
N=C1CCS(=O)(=O)CC1
| 163.198
| 37.1093
| 0.0252
| 4
| 1
| 19
| 66.73
|
CC1N(C)C(=N)OS1(=O)=O
|
CC1N(C)C(=N)OS1(=O)=O
| true
|
CC1CC(C)(C)C(C)C1C
|
N=C1NCS(=O)(=O)O1
| 164.186
| 34.9565
| -0.44103
| 4
| 1
| 18
| 70.46
|
CC=C(C)NS(=O)(=O)NO
|
CC=C(C)NS(=O)(=O)NO
| true
|
CCC(C)CC(C)(C)CC
| 166.202
| 36.4087
| -0.2767
| 3
| 3
| 20
| 78.43
|
|
CC1=C(OC2CC2)C=CS1
|
Cc1sccc1OC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1cc(OC2CC2)cs1
| 154.234
| 42.706
| 2.59772
| 2
| 0
| 20
| 9.23
|
CC1(C)CCC1S(N)(=O)=O
|
CC1(C)CCC1S(N)(=O)=O
| true
|
CC(C)(C)C1CCC1(C)C
|
C1CCC1
| 163.242
| 39.9102
| 0.4635
| 2
| 1
| 23
| 60.16
|
CNN1N=CC=C(Cl)C1=O
|
CNn1nccc(Cl)c1=O
| false
|
CCC1CCCC(C)C1C
|
O=c1cccn[nH]1
| 159.576
| 38.7917
| 0.07
| 4
| 1
| 16
| 46.92
|
OC1C=COS(=O)(=O)C1=C
|
C=C1C(O)C=COS1(=O)=O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CC=COS1(=O)=O
| 162.166
| 34.2916
| -0.2653
| 4
| 1
| 16
| 63.6
|
O=CC=COC1=CSC=N1
|
O=CC=COc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 155.178
| 37.946
| 1.2345
| 4
| 0
| 15
| 39.19
|
COCC1=CC=C(Cl)C=C1
|
COCc1ccc(Cl)cc1
| false
|
CCCC1CCC(C)CC1
|
c1ccccc1
| 156.612
| 42.165
| 2.4864
| 1
| 0
| 19
| 9.23
|
CC#CC1=CNC(S1)=NO
|
CC#Cc1c[nH]c(=NO)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 154.194
| 38.5712
| 0.7375
| 3
| 2
| 16
| 48.38
|
ClC1=CSC(CC2CN2)=C1
|
Clc1csc(CC2CN2)c1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(CC2CN2)c1
| 173.668
| 44.8237
| 1.9158
| 2
| 1
| 18
| 21.94
|
CC12NC1CONS2(=O)=O
|
CC12NC1CONS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)NOCC2NC21
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 77.34
|
CC(C)=NNCS(O)(=O)=O
|
CC(C)=NNCS(=O)(=O)O
| false
|
CC(C)CCCC(C)(C)C
| 166.202
| 38.3343
| -0.1829
| 4
| 2
| 20
| 78.76
|
|
CC1=CN=C(C=C)C=C1Cl
|
C=Cc1cc(Cl)c(C)cn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 153.612
| 44.075
| 2.68642
| 1
| 0
| 18
| 12.89
|
CC1=C(SN=N1)C=CC#C
|
C#CC=Cc1snnc1C
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 150.206
| 42.513
| 1.49292
| 3
| 0
| 16
| 25.78
|
CNN(C1CC1O)C(N)=S
|
CNN(C(N)=S)C1CC1O
| false
|
CCC(C(C)C)C1CC1C
|
C1CC1
| 161.23
| 42.0959
| -1.2004
| 3
| 3
| 21
| 61.52
|
CC1=C(Cl)C=NC=C1C=C
|
C=Cc1cncc(Cl)c1C
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 153.612
| 44.075
| 2.68642
| 1
| 0
| 18
| 12.89
|
CC(N)C1=CSC(O)=C1C
|
Cc1c(C(C)N)csc1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.238
| 43.3232
| 1.78182
| 3
| 2
| 21
| 46.25
|
CC(O)C(C)=NNC(N)=S
|
CC(=NNC(N)=S)C(C)O
| false
|
CC(C)CCC(C)C(C)C
| 161.23
| 44.7109
| -0.4237
| 3
| 3
| 21
| 70.64
|
|
NC=C1CC(=C)NS1(=O)=O
|
C=C1CC(=CN)S(=O)(=O)N1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1CC(=C)S(=O)(=O)N1
| 160.198
| 38.0829
| -0.3767
| 3
| 2
| 18
| 72.19
|
CC1=C(C=C)C(CO)=CS1
|
C=Cc1c(CO)csc1C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.234
| 45.0698
| 2.19182
| 2
| 1
| 20
| 20.23
|
CC#CC=CN(N)C(N)=S
|
CC#CC=CN(N)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 155.226
| 45.4018
| -0.0573
| 2
| 2
| 19
| 55.28
|
|
NCCC1=CC=CC(Cl)=C1
|
NCCc1cccc(Cl)c1
| false
|
CCCC1CCCC(C)C1
|
c1ccccc1
| 155.628
| 44.2104
| 1.8412
| 1
| 1
| 20
| 26.02
|
CC1=C(N)C(=NS1)C1CN1
|
Cc1snc(C2CN2)c1N
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CN2)ns1
| 155.226
| 42.0071
| 0.67802
| 4
| 2
| 19
| 60.85
|
COC1=C(O)SN=C1C#C
|
C#Cc1nsc(O)c1OC
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 155.178
| 38.2658
| 0.8386
| 4
| 1
| 15
| 42.35
|
CC1=CN=NC(CO)=C1Cl
|
Cc1cnnc(CO)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccnnc1
| 158.588
| 37.7018
| 0.93072
| 3
| 1
| 17
| 46.01
|
CN(C)C(=S)N(N)C(C)=C
|
C=C(C)N(N)C(=S)N(C)C
| false
|
CC(C)C(C)C(C)C(C)C
| 159.258
| 47.1254
| 0.5422
| 2
| 1
| 23
| 32.5
|
|
CC1CC(=O)CN1C(N)=S
|
CC1CC(=O)CN1C(N)=S
| true
|
CC1CC(C)C(C(C)C)C1
|
O=C1CCNC1
| 158.226
| 42.5774
| -0.1067
| 2
| 1
| 20
| 46.33
|
COC(C)C1=C(O)SC=N1
|
COC(C)c1ncsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 159.21
| 39.2028
| 1.5561
| 4
| 1
| 19
| 42.35
|
CC1=CN2NC(=O)N=C2S1
|
Cc1cn2[nH]c(=O)nc2s1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1nc2sccn2[nH]1
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
NCC(=O)N1C=CSC1=N
|
N=c1sccn1C(=O)CN
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 157.198
| 37.8446
| -0.37203
| 5
| 2
| 17
| 71.87
|
CCC(=C)CC1=NSC=N1
|
C=C(CC)Cc1ncsn1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 154.238
| 43.044
| 2.0468
| 3
| 0
| 20
| 25.78
|
COC1=CN(C)C(S1)=NN
|
COc1cn(C)c(=NN)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 159.214
| 39.5924
| -0.1304
| 5
| 1
| 19
| 52.54
|
CC1=C2C=CSN2N=C1N
|
Cc1c(N)nn2sccc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccsn2n1
| 153.21
| 42.2184
| 1.28642
| 4
| 1
| 17
| 43.32
|
C#CC1=NC=C(S1)C1CO1
|
C#Cc1ncc(C2CO2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CO2)s1
| 151.19
| 38.742
| 1.1957
| 3
| 0
| 15
| 25.42
|
NC1=NSC2=C1C=CCO2
|
Nc1nsc2c1C=CCO2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2cnsc2OC1
| 154.194
| 41.0554
| 1.1309
| 4
| 1
| 16
| 48.14
|
CC1=C(Cl)C=CN(O)C1=O
|
Cc1c(Cl)ccn(O)c1=O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 159.572
| 37.6335
| 1.04742
| 3
| 1
| 16
| 42.23
|
C1OC2C1NC1=C2C=CS1
|
c1cc2c(s1)NC1COC21
| false
|
C1CC2CC3CCC3C2C1
|
c1cc2c(s1)NC1COC21
| 153.206
| 40.4227
| 1.6135
| 3
| 1
| 17
| 21.26
|
COS(=O)(=O)C1CC=CC1
|
COS(=O)(=O)C1CC=CC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=CCCC1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CNC(=S)N(CCN)C=O
|
CNC(=S)N(C=O)CCN
| false
|
CCCC(CC)C(C)CC
| 161.23
| 43.4821
| -1.0922
| 3
| 2
| 21
| 58.36
|
|
CC12OC(CS1(=O)=O)C2O
|
CC12OC(CS1(=O)=O)C2O
| true
|
CC1C2CC(C)(C)C1(C)C2
|
O=S1(=O)CC2CC1O2
| 164.182
| 33.0716
| -1.1093
| 4
| 1
| 18
| 63.6
|
CC(C1CCO1)S(O)(=O)=O
|
CC(C1CCO1)S(=O)(=O)O
| false
|
CC(C1CCC1)C(C)(C)C
|
C1COC1
| 166.198
| 35.3676
| 0.0516
| 3
| 1
| 20
| 63.6
|
O=S1(=O)CCC1(C#C)C#C
|
C#CC1(C#C)CCS1(=O)=O
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 154.19
| 38.8008
| -0.1899
| 2
| 0
| 16
| 34.14
|
C=CS(=O)(=O)C1=CN=NN1
|
C=CS(=O)(=O)c1cnn[nH]1
| false
|
CCC(C)(C)C1CCCC1
|
c1c[nH]nn1
| 159.17
| 33.7655
| -0.2781
| 4
| 1
| 15
| 75.71
|
OCS(=O)(=O)CCN1CC1
|
O=S(=O)(CO)CCN1CC1
| false
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 165.214
| 37.3126
| -1.3334
| 4
| 1
| 21
| 57.38
|
COCCN(C)C(=S)NN
|
COCCN(C)C(=S)NN
| true
|
CCCCC(C)C(C)CC
| 163.246
| 44.4271
| -0.6872
| 3
| 2
| 23
| 50.52
|
|
CN=CNOC1=CC=CS1
|
CN=CNOc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.21
| 42.4987
| 1.2896
| 3
| 1
| 18
| 33.62
|
CC=NNS(=O)(=O)CCO
|
CC=NNS(=O)(=O)CCO
| true
|
CCCCC(C)(C)CCC
| 166.202
| 38.1743
| -1.0962
| 4
| 2
| 20
| 78.76
|
|
COC1=CC2=CSC=C2O1
|
COc1cc2cscc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cscc2o1
| 154.19
| 40.643
| 2.5029
| 3
| 0
| 16
| 22.37
|
CC1(CCS(O)(=O)=O)CC1
|
CC1(CCS(=O)(=O)O)CC1
| false
|
CC(C)(C)CCC1(C)CC1
|
C1CC1
| 164.226
| 38.3736
| 1.0644
| 2
| 1
| 22
| 54.37
|
ClC1=C2C=CCN2OC1=O
|
O=c1on2c(c1Cl)C=CC2
| false
|
CC1CC2CCCC2C1C
|
O=c1cc2n(o1)CC=C2
| 157.556
| 37.012
| 1.1215
| 3
| 0
| 14
| 35.14
|
CCC1CS(=O)(=O)NC=C1
|
CCC1C=CNS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCC=CN1
| 161.226
| 39.8435
| 0.4593
| 2
| 1
| 21
| 46.17
|
CC1=CC2NC1(C)S2(=O)=O
|
CC1=CC2NC1(C)S2(=O)=O
| true
|
CC1CC2CC1(C)C2(C)C
|
O=S1(=O)C2C=CC1N2
| 159.21
| 38.0055
| 0.0066
| 3
| 1
| 19
| 46.17
|
CC(=C)C1=NN=C(CN)S1
|
C=C(C)c1nnc(CN)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 155.226
| 42.5084
| 1.0299
| 4
| 1
| 19
| 51.8
|
CCC1=CN=C(CCO)S1
|
CCc1cnc(CCO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.238
| 42.2818
| 1.2403
| 3
| 1
| 21
| 33.12
|
CNC1=C(CC#C)SC=C1
|
C#CCc1sccc1NC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 151.234
| 46.4027
| 1.9655
| 2
| 1
| 19
| 12.03
|
CN1N=NC2=C(C)SC=C12
|
Cc1scc2c1nnn2C
| false
|
CC1CCC2C(C)CCC12
|
c1scc2[nH]nnc12
| 153.21
| 41.123
| 1.33822
| 4
| 0
| 17
| 30.71
|
ClC1=CC(=O)N(C=C)N=C1
|
C=Cn1ncc(Cl)cc1=O
| false
|
CCC1CCC(C)CC1C
|
O=c1cccn[nH]1
| 156.572
| 39.894
| 0.9972
| 3
| 0
| 15
| 34.89
|
O=S1(=O)OCC2=C1COC2
|
O=S1(=O)OCC2=C1COC2
| true
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OCC2=C1COC2
| 162.166
| 32.7168
| -0.3693
| 4
| 0
| 16
| 52.6
|
CC1=C2CC(C#C)C2=CS1
|
C#CC1Cc2c1csc2C
| false
|
CCC1CC2C(C)CCC12
|
c1scc2c1CC2
| 148.23
| 44.334
| 2.32942
| 1
| 0
| 18
| 0
|
CC1NS(=O)(=O)C(O)C1N
|
CC1NS(=O)(=O)C(O)C1N
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCN1
| 166.202
| 35.4997
| -2.0464
| 4
| 3
| 20
| 92.42
|
NC1(CCC1)C1=CC=CS1
|
NC1(c2cccs2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1csc(C2CCC2)c1
| 153.25
| 44.0354
| 2.086
| 2
| 1
| 21
| 26.02
|
CC(C)(C)C(=O)S(C)(=O)=O
|
CC(C)(C)C(=O)S(C)(=O)=O
| true
|
CC(C(C)(C)C)C(C)(C)C
| 164.226
| 39.3058
| 0.6037
| 3
| 0
| 22
| 51.21
|
|
CC1=COC2=NSC(O)=C12
|
Cc1coc2nsc(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2csnc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
OCCC1N=CNS1(=O)=O
|
O=S1(=O)NC=NC1CCO
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 164.186
| 36.0383
| -1.3438
| 4
| 2
| 18
| 78.76
|
O=C1C2CN2C2=C1N=NS2
|
O=C1c2nnsc2N2CC12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2nnsc2N2CC12
| 153.166
| 35.3735
| -0.077
| 5
| 0
| 13
| 45.86
|
CCC12CC(CO1)S2(=O)=O
|
CCC12CC(CO1)S2(=O)=O
| true
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2COC1C2
| 162.21
| 36.2988
| 0.31
| 3
| 0
| 20
| 43.37
|
ClC1=CSN2C=CCN=C12
|
ClC1=CSN2C=CCN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CN2SC=CC2=NC1
| 172.64
| 44.808
| 1.9562
| 3
| 0
| 15
| 15.6
|
CONC(=S)NC(=N)C#C
|
C#CC(=N)NC(=S)NOC
| false
|
CCCC(C)CC(C)CC
| 157.198
| 42.4381
| -0.37763
| 3
| 3
| 17
| 57.14
|
|
COC1=NS(=O)(=O)C=C1C
|
COC1=NS(=O)(=O)C=C1C
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 161.182
| 37.1208
| 0.2785
| 3
| 0
| 17
| 55.73
|
OCC1=CC2=C(S1)C=CS2
|
OCc1cc2sccc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2s1
| 170.258
| 45.6248
| 2.4551
| 3
| 1
| 16
| 20.23
|
NS(=O)(=O)CC1(CN1)C=C
|
C=CC1(CS(N)(=O)=O)CN1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CN1
| 162.214
| 38.9049
| -1.1971
| 3
| 2
| 20
| 82.1
|
CCC=CC1=NOC(=O)S1
|
CCC=Cc1noc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1oncs1
| 157.194
| 39.975
| 1.5195
| 4
| 0
| 17
| 43.1
|
CCCCC1=C(C)N=NS1
|
CCCCc1snnc1C
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 156.254
| 43.258
| 2.18912
| 3
| 0
| 22
| 25.78
|
NS(=O)(=O)CCC=CC=O
|
NS(=O)(=O)CCC=CC=O
| true
|
CCCCCCC(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
ON1N(C=C)C=C(Cl)C1=N
|
C=Cn1cc(Cl)c(=N)n1O
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cc[nH][nH]1
| 159.576
| 36.8582
| 0.76027
| 4
| 2
| 16
| 53.94
|
CC1CC11NC(=S)NC1=C
|
C=C1NC(=S)NC12CC2C
| false
|
CC1CC(C)C2(C1)CC2C
|
C=C1NC(=S)NC12CC2
| 154.238
| 44.5214
| 0.7564
| 1
| 2
| 20
| 24.06
|
C=NN1C=CCNS1(=O)=O
|
C=NN1C=CCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NC=CCN1
| 161.186
| 37.4505
| -0.7343
| 3
| 1
| 17
| 61.77
|
C=C(CC=O)C1=NN=NS1
|
C=C(CC=O)c1nnns1
| false
|
CCCC(C)C1CCCC1
|
c1nnns1
| 155.182
| 37.419
| 0.5353
| 5
| 0
| 15
| 55.74
|
C1CC(C=C1)C1=NSN=N1
|
C1=CC(c2nnsn2)CC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2nnsn2)CC1
| 153.21
| 38.819
| 1.3667
| 4
| 0
| 17
| 38.67
|
CC1=C(N)C(C=C)=C(C)S1
|
C=Cc1c(C)sc(C)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 153.25
| 48.2964
| 2.59014
| 2
| 1
| 21
| 26.02
|
C=CC#CS(=O)(=O)CC=O
|
C=CC#CS(=O)(=O)CC=O
| true
|
CCCCC(C)(C)CCC
| 158.178
| 37.8238
| -0.253
| 3
| 0
| 16
| 51.21
|
|
CS(=O)(=O)CCCOC=C
|
C=COCCCS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 164.226
| 40.4768
| 0.5812
| 3
| 0
| 22
| 43.37
|
|
CCC=C(C)S(=O)(=O)NN
|
CCC=C(C)S(=O)(=O)NN
| true
|
CCCC(C)C(C)(C)CC
| 164.23
| 40.2909
| 0.0933
| 3
| 2
| 22
| 72.19
|
|
CNCC(=C)S(=O)(=O)NN
|
C=C(CNC)S(=O)(=O)NN
| false
|
CCCC(C)C(C)(C)CC
| 165.218
| 39.3096
| -1.4874
| 4
| 3
| 21
| 84.22
|
|
CC1OS(=O)(=O)NC1(C)C
|
CC1OS(=O)(=O)NC1(C)C
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)NCCO1
| 165.214
| 36.6815
| 0.0181
| 3
| 1
| 21
| 55.4
|
CCC1C=CC2=C1N=NS2
|
CCC1C=Cc2snnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2snnc2C1
| 152.222
| 41.975
| 2.0585
| 3
| 0
| 18
| 25.78
|
COC1(CO)CCS1(=O)=O
|
COC1(CO)CCS1(=O)=O
| true
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 166.198
| 35.2296
| -0.8601
| 4
| 1
| 20
| 63.6
|
O=CC1C2NCS(=O)(=O)C12
|
O=CC1C2NCS(=O)(=O)C12
| true
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)CNC2CC21
| 161.182
| 34.0525
| -1.4722
| 4
| 1
| 17
| 63.24
|
CC(=O)OCC1=CN=CS1
|
CC(=O)OCc1cncs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 157.194
| 37.584
| 1.2062
| 4
| 0
| 17
| 39.19
|
COC1=C(SC=N1)C(C)O
|
COc1ncsc1C(C)O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 159.21
| 39.2998
| 1.205
| 4
| 1
| 19
| 42.35
|
CC1CC(C=C)S(=O)(=O)N1
|
C=CC1CC(C)NS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCN1
| 161.226
| 40.1195
| 0.2526
| 2
| 1
| 21
| 46.17
|
OCCN1CC=CNC1=S
|
OCCN1CC=CNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NC=CCN1
| 158.226
| 43.5325
| -0.3175
| 2
| 2
| 20
| 35.5
|
NN1CC=C(NC1=S)C#C
|
C#CC1=CCN(N)C(=S)N1
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NC=CCN1
| 153.21
| 43.5431
| -0.4327
| 2
| 2
| 17
| 41.29
|
CC(C)=CC1=CC=C(N)S1
|
CC(C)=Cc1ccc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 153.25
| 48.0564
| 2.7535
| 2
| 1
| 21
| 26.02
|
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