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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC1=NSC(CC#N)=C1
|
C#Cc1cc(CC#N)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 148.19
| 39.366
| 1.19048
| 3
| 0
| 14
| 36.68
|
CNS(=O)(=O)NNC(C)C
|
CNS(=O)(=O)NNC(C)C
| true
|
CCC(C)(C)CCC(C)C
| 167.234
| 39.3869
| -1.0468
| 3
| 3
| 23
| 70.23
|
|
S=C1NCCC2(CN12)C#C
|
C#CC12CCNC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NCCC2CN12
| 152.222
| 43.4877
| -0.0478
| 1
| 1
| 18
| 15.04
|
CCC(O)C1=C(N)SN=N1
|
CCC(O)c1nnsc1N
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 159.214
| 39.5722
| 0.5637
| 5
| 2
| 19
| 72.03
|
C1CC1C=CC1=NSN=C1
|
C(=CC1CC1)c1cnsn1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CC1)c1cnsn1
| 152.222
| 41.667
| 1.9613
| 3
| 0
| 18
| 25.78
|
OC1=C(Cl)C2=C(NCC2)O1
|
Oc1oc2c(c1Cl)CCN2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(o1)NCC2
| 159.572
| 37.5765
| 1.6066
| 3
| 2
| 16
| 45.4
|
CN(C)N1CCONC1=S
|
CN(C)N1CCONC1=S
| true
|
CC(C)C1CCCCC1C
|
S=C1NCCON1
| 161.23
| 42.0787
| -0.4153
| 3
| 1
| 21
| 27.74
|
CC1=NC2=C(N1)SC(N)=C2
|
Cc1nc2cc(N)sc2[nH]1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2ccsc2[nH]1
| 153.21
| 43.1201
| 1.51502
| 3
| 2
| 17
| 54.7
|
CC(C(N)=O)C1=NSC=C1
|
CC(C(N)=O)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.21
| 39.7234
| 0.7319
| 3
| 1
| 18
| 55.98
|
CC(O)C#CC1=NN=CS1
|
CC(O)C#Cc1nncs1
| false
|
CC(C)CCC1CCCC1
|
c1nncs1
| 154.194
| 38.4678
| 0.2704
| 4
| 1
| 16
| 46.01
|
CC(N)C1=NC(C=C)=NS1
|
C=Cc1nsc(C(C)N)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 155.226
| 42.6024
| 1.2008
| 4
| 1
| 19
| 51.8
|
C=NNC1CC2=NSC=C12
|
C=NNC1Cc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1CC2
| 153.21
| 41.2437
| 0.9455
| 4
| 1
| 17
| 37.28
|
ClC1=CON2NCCN=C12
|
ClC1=CON2NCCN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CC2=NCCNN2O1
| 159.576
| 37.1647
| 0.2305
| 4
| 1
| 16
| 36.86
|
CS(=O)(=O)CN=CN=CN
|
CS(=O)(=O)CN=CN=CN
| true
|
CCCCCCC(C)(C)C
| 163.202
| 40.8822
| -0.9962
| 3
| 1
| 19
| 84.88
|
|
CCC1=NSN=C1C(C)O
|
CCc1nsnc1C(C)O
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 158.226
| 39.9208
| 1.1538
| 4
| 1
| 20
| 46.01
|
CC1C(NO)=NCS1(=O)=O
|
CC1C(NO)=NCS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=NC1
| 164.186
| 35.606
| -0.8619
| 5
| 2
| 18
| 78.76
|
OC1=CC(Cl)=CC(C=O)=C1
|
O=Cc1cc(O)cc(Cl)c1
| false
|
CCC1CC(C)CC(C)C1
|
c1ccccc1
| 156.568
| 38.5043
| 1.8581
| 2
| 1
| 15
| 37.3
|
NC1=NSN=C1CCC#C
|
C#CCCc1nsnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 153.21
| 41.4754
| 0.6861
| 4
| 1
| 17
| 51.8
|
O=S1(=O)CC(=NN1)C1CN1
|
O=S1(=O)CC(C2CN2)=NN1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(C2CN2)=NN1
| 161.186
| 36.1482
| -1.7528
| 4
| 2
| 17
| 80.47
|
NC1=C2C(O)CN2C=C1Cl
|
Nc1c(Cl)cn2c1C(O)C2
| false
|
CC1CC2CC(C)C2C1C
|
c1cc2n(c1)CC2
| 158.588
| 38.8142
| 0.7707
| 3
| 2
| 17
| 51.18
|
CC1(CCC1)ONC(N)=S
|
CC1(ONC(N)=S)CCC1
| false
|
CC(C)CCC1(C)CCC1
|
C1CCC1
| 160.242
| 43.2621
| 0.6938
| 2
| 2
| 22
| 47.28
|
CN1SC(=O)C2=C1SC=C2
|
Cn1sc(=O)c2ccsc21
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2sccc12
| 171.246
| 44.943
| 1.6615
| 4
| 0
| 15
| 22
|
[O-][N+](=O)C1=NN=NC=C1Cl
|
O=[N+]([O-])c1nnncc1Cl
| false
|
CC(C)C1CCCCC1C
|
c1cnnnc1
| 160.52
| 31.4914
| 0.4332
| 5
| 0
| 11
| 81.81
|
CC1CC(=O)NNS1(=O)=O
|
CC1CC(=O)NNS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=C1CCS(=O)(=O)NN1
| 164.186
| 34.2772
| -1.2708
| 3
| 2
| 18
| 75.27
|
C1NCC1OC1=NSC=C1
|
c1cc(OC2CNC2)ns1
| false
|
C1CCC(CC2CCC2)C1
|
c1cc(OC2CNC2)ns1
| 156.21
| 39.3997
| 0.4937
| 4
| 1
| 18
| 34.15
|
CC(=C)C1=C(Cl)C(=N)SN1
|
C=C(C)c1[nH]sc(=N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
N=c1cc[nH]s1
| 174.656
| 44.2424
| 2.24217
| 2
| 2
| 17
| 39.64
|
CCC(C=C)C1=NSN=C1
|
C=CC(CC)c1cnsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsn1
| 154.238
| 43.138
| 2.2177
| 3
| 0
| 20
| 25.78
|
COC(C)C1=C(O)SN=C1
|
COC(C)c1cnsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 159.21
| 39.2028
| 1.5561
| 4
| 1
| 19
| 42.35
|
NCCC#CC1=NN=CS1
|
NCCC#Cc1nncs1
| false
|
CCCCCC1CCCC1
|
c1nncs1
| 153.21
| 40.4584
| 0.2384
| 4
| 1
| 17
| 51.8
|
O=S1(=O)CC=NN1CC#N
|
N#CCN1N=CCS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=NN1
| 159.17
| 34.5978
| -0.85882
| 4
| 0
| 15
| 73.53
|
CC1(N)CC(C1)S(N)(=O)=O
|
CC1(N)CC(S(N)(=O)=O)C1
| false
|
CC1(C)CC(C(C)(C)C)C1
|
C1CCC1
| 164.23
| 38.7216
| -0.8453
| 3
| 2
| 22
| 86.18
|
C=C1CNNC(=S)NOC1
|
C=C1CNNC(=S)NOC1
| true
|
CC1CCCC(C)CCC1
|
C=C1CNNC(=S)NOC1
| 159.214
| 41.9641
| -0.5435
| 3
| 3
| 19
| 45.32
|
CC1NC(=S)N(C)C2CC12
|
CC1NC(=S)N(C)C2CC12
| true
|
CC1CC(C)C2CC2C1C
|
S=C1NCC2CC2N1
| 156.254
| 44.8537
| 0.5833
| 1
| 1
| 22
| 15.27
|
NC=C1C=CS(=O)(=O)C1=O
|
NC=C1C=CS(=O)(=O)C1=O
| true
|
CCC1CCC(C)(C)C1C
|
C=C1C=CS(=O)(=O)C1=O
| 159.166
| 35.3372
| -0.7023
| 4
| 1
| 15
| 77.23
|
ClC1=CC=CC2=C1C=CO2
|
Clc1cccc2occc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2occc2c1
| 152.58
| 41.224
| 3.0862
| 1
| 0
| 15
| 13.14
|
O=S1(=O)NC2=NN=CC2=C1
|
O=S1(=O)C=C2C=NN=C2N1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2C=NN=C2N1
| 157.154
| 36.0655
| -0.7988
| 4
| 1
| 13
| 70.89
|
CON1C=CCNNC1=S
|
CON1C=CCNNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=CCNN1
| 159.214
| 41.7244
| -0.2438
| 3
| 2
| 19
| 36.53
|
NC(C#C)C1=CC(=N)SN1
|
C#CC(N)c1cc(=N)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1cc[nH]s1
| 153.21
| 40.2858
| 0.18867
| 3
| 3
| 17
| 65.66
|
C1CC2=C(C=CO1)N=CS2
|
C1=Cc2ncsc2CCO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2ncsc2CCO1
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CCN1C=CC(C)S1(=O)=O
|
CCN1C=CC(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CN1
| 161.226
| 39.9018
| 0.5539
| 2
| 0
| 21
| 37.38
|
CC1=NSC=C1CCC#N
|
Cc1nscc1CCC#N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 152.222
| 40.785
| 1.9077
| 3
| 0
| 18
| 36.68
|
O=CS(=O)(=O)C#CCC#N
|
N#CCC#CS(=O)(=O)C=O
| false
|
CCCCCC(C)(C)CC
| 157.15
| 33.6763
| -0.53402
| 4
| 0
| 13
| 75
|
|
CN1CC1C#CS(C)(=O)=O
|
CN1CC1C#CS(C)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CN1
| 159.21
| 39.0378
| -0.6941
| 3
| 0
| 19
| 37.15
|
CC1=C2NC(=O)SN2C=N1
|
Cc1ncn2sc(=O)[nH]c12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2cncn2s1
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
NNC(=O)C1=C(Cl)C=CN1
|
NNC(=O)c1[nH]ccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 159.576
| 37.4563
| 0.2716
| 2
| 3
| 16
| 70.91
|
CCC#CC=NNC(N)=S
|
CCC#CC=NNC(N)=S
| true
|
CCCCCCCC(C)C
| 155.226
| 46.4801
| 0.2188
| 2
| 2
| 19
| 50.41
|
|
CON(C=NC)S(C)(=O)=O
|
CN=CN(OC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 166.202
| 38.1078
| -0.5325
| 4
| 0
| 20
| 58.97
|
|
CCC1=C(Cl)C=COC1=N
|
CCc1c(Cl)ccoc1=N
| false
|
CCC1C(C)CCCC1C
|
N=c1cccco1
| 157.6
| 38.9507
| 1.97487
| 2
| 1
| 18
| 36.99
|
OC12CNC1CCS2(=O)=O
|
O=S1(=O)CCC2NCC21O
| false
|
CC1(C)CCC2CCC21C
|
O=S1(=O)CCC2NCC21
| 163.198
| 35.1443
| -1.5347
| 4
| 2
| 19
| 66.4
|
CCN1NC(=O)SC1=NC
|
CCn1[nH]c(=O)sc1=NC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH][nH]c(=O)s1
| 159.214
| 40.0907
| -0.2117
| 4
| 1
| 19
| 50.15
|
COCC1=C(Cl)C=C(C)N1
|
COCc1[nH]c(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.616
| 41.2527
| 2.12292
| 1
| 1
| 20
| 25.02
|
CS(=O)(=O)C1=CC(O)=CN1
|
CS(=O)(=O)c1cc(O)c[nH]1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cc[nH]c1
| 161.182
| 35.5673
| 0.1238
| 3
| 2
| 17
| 70.16
|
CCC1=CSC(=NO)N1N
|
CCc1csc(=NO)n1N
| false
|
CCC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 159.214
| 39.1869
| 0.1157
| 5
| 2
| 19
| 63.54
|
ON1SC(=O)C2=C1C=CC2
|
O=c1sn(O)c2c1CC=C2
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2c1CC=C2
| 155.178
| 38.5015
| 0.7164
| 4
| 1
| 15
| 42.23
|
O=S1(=O)CC2CCCC2C1
|
O=S1(=O)CC2CCCC2C1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2CCCC2C1
| 160.238
| 39.4848
| 0.8311
| 2
| 0
| 22
| 34.14
|
CC1C2CN(C=O)C(=S)N12
|
CC1C2CN(C=O)C(=S)N12
| true
|
CCC1CC2C(C)C2C1C
|
S=C1NCC2CN12
| 156.21
| 40.457
| -0.184
| 2
| 0
| 18
| 23.32
|
CC#CC1(N)COS1(=O)=O
|
CC#CC1(N)COS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCO1
| 161.182
| 35.2402
| -0.9753
| 4
| 1
| 17
| 69.39
|
CC=CC1=CSC(=N)N1C
|
CC=Cc1csc(=N)n1C
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 154.238
| 43.8527
| 1.59917
| 3
| 1
| 20
| 28.78
|
CCC1=C(Cl)C(=O)N=CN1
|
CCc1[nH]cnc(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cc[nH]cn1
| 158.588
| 39.2457
| 0.9857
| 2
| 1
| 17
| 45.75
|
CN1CCC1S(=O)(=O)CO
|
CN1CCC1S(=O)(=O)CO
| true
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 165.214
| 37.0406
| -0.9874
| 4
| 1
| 21
| 57.61
|
CN=C(N)S(=O)(=O)C=CN
|
CN=C(N)S(=O)(=O)C=CN
| true
|
CCCC(C)(C)C(C)CC
| 163.202
| 39.7936
| -1.2244
| 4
| 2
| 19
| 98.54
|
|
CN=C1NC(=NS1)C#CC
|
CC#Cc1nsc(=NC)[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]cns1
| 153.21
| 40.5037
| 0.3731
| 3
| 1
| 17
| 41.04
|
CN(CC(=C)C=C)C(N)=S
|
C=CC(=C)CN(C)C(N)=S
| false
|
CCC(C)CC(C)C(C)C
| 156.254
| 48.7524
| 0.904
| 1
| 1
| 22
| 29.26
|
|
ONC(=S)N1C2CC1C=C2
|
ONC(=S)N1C2C=CC1C2
| false
|
CCC(C)C1C2CCC1C2
|
C1=CC2CC1N2
| 156.21
| 40.6922
| 0.2628
| 2
| 2
| 18
| 35.5
|
CC1C(C#C)S(=O)(=O)N1C
|
C#CC1C(C)N(C)S1(=O)=O
| false
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCN1
| 159.21
| 38.7658
| -0.3481
| 2
| 0
| 19
| 37.38
|
CC1=NC(=CS1)C1CCO1
|
Cc1nc(C2CCO2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
c1nc(C2CCO2)cs1
| 155.222
| 40.161
| 1.91292
| 3
| 0
| 19
| 22.12
|
OCC#CCC1=CSN=N1
|
OCC#CCc1csnn1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 154.194
| 38.4748
| 0.0763
| 4
| 1
| 16
| 46.01
|
CC=C1C=CC2=CSC=C12
|
CC=C1C=Cc2cscc21
| false
|
CCC1CCC2CCCC12
|
C=C1C=Cc2cscc21
| 148.23
| 47.004
| 3.1782
| 1
| 0
| 18
| 0
|
NC1CC2CS(=O)(=O)NC12
|
NC1CC2CS(=O)(=O)NC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CCC2N1
| 162.214
| 36.7929
| -1.3648
| 3
| 2
| 20
| 72.19
|
CC=CC#CS(=O)(=O)NN
|
CC=CC#CS(=O)(=O)NN
| true
|
CCCCCC(C)(C)CC
| 160.198
| 38.8329
| -0.6835
| 3
| 2
| 18
| 72.19
|
|
NC(=S)N(N=C)C(=C)C#N
|
C=NN(C(=C)C#N)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 154.198
| 42.9264
| 0.18488
| 3
| 1
| 16
| 65.41
|
|
O=CNC1=CSC=C1C#N
|
N#Cc1cscc1NC=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.178
| 38.7207
| 1.18808
| 3
| 1
| 14
| 52.89
|
CC1C2C3CC3S(=O)(=O)C12
|
CC1C2C3CC3S(=O)(=O)C12
| true
|
CC1C2C3CC3C(C)(C)C12
|
O=S1(=O)C2CC2C2CC21
| 158.222
| 37.2568
| 0.4378
| 2
| 0
| 20
| 34.14
|
NC1CN(C(N)=S)C(=O)C1
|
NC(=S)N1CC(N)CC1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=C1CCCN1
| 159.214
| 41.0908
| -1.2104
| 3
| 2
| 19
| 72.35
|
NC1(COS(=O)(=O)C1)C#C
|
C#CC1(N)COS(=O)(=O)C1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 161.182
| 35.4902
| -1.3229
| 4
| 1
| 17
| 69.39
|
CN1SC=C2CC=NN=C12
|
CN1SC=C2CC=NN=C21
| false
|
CC1CCC2CCCCC12
|
C1=NN=C2NSC=C2C1
| 153.21
| 43.981
| 1.2519
| 4
| 0
| 17
| 27.96
|
O=S1(=O)CC(CN1)=CC#C
|
C#CC=C1CNS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
C=C1CNS(=O)(=O)C1
| 157.194
| 38.7055
| -0.521
| 2
| 1
| 17
| 46.17
|
CN1CC1S(=O)(=O)C(N)=O
|
CN1CC1S(=O)(=O)C(N)=O
| true
|
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 164.186
| 34.9212
| -1.2486
| 4
| 1
| 18
| 80.24
|
CC(C)=CC1=CSC(O)=C1
|
CC(C)=Cc1csc(O)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 154.234
| 45.3088
| 2.8769
| 2
| 1
| 20
| 20.23
|
CNCC(NC)S(O)(=O)=O
|
CNCC(NC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 168.218
| 38.323
| -1.3609
| 4
| 3
| 22
| 78.43
|
|
NC1=C(N)N=C(CC=C)S1
|
C=CCc1nc(N)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 155.226
| 44.8398
| 1.036
| 4
| 2
| 19
| 64.93
|
COC1=C(C=CS1)C1CO1
|
COc1sccc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1cc(C2CO2)cs1
| 156.206
| 39.564
| 1.828
| 3
| 0
| 18
| 21.76
|
O=S1(=O)COC2COC2C1
|
O=S1(=O)COC2COC2C1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)COC2COC2C1
| 164.182
| 33.2668
| -0.8437
| 4
| 0
| 18
| 52.6
|
CC1CCOS(=O)(=O)OC1
|
CC1CCOS(=O)(=O)OC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)OCCCCO1
| 166.198
| 34.6048
| 0.3042
| 4
| 0
| 20
| 52.6
|
S=C1N2CC2C2CN=CN12
|
S=C1N2C=NCC2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2C=NCC2C2CN12
| 153.21
| 42.078
| -0.3184
| 2
| 0
| 17
| 18.61
|
C#CC1OCC2=C1N=CS2
|
C#CC1OCc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)COC2
| 151.19
| 38.477
| 1.3476
| 3
| 0
| 15
| 22.12
|
CN=CN(O)C(=S)N(C)C
|
CN=CN(O)C(=S)N(C)C
| true
|
CCCC(C)C(C)C(C)C
| 161.23
| 44.3265
| 0.1822
| 3
| 1
| 21
| 39.07
|
|
CC(=O)C1=CC=CC(Cl)=C1
|
CC(=O)c1cccc(Cl)c1
| false
|
CC1CCCC(C(C)C)C1
|
c1ccccc1
| 154.596
| 41.4565
| 2.5426
| 1
| 0
| 17
| 17.07
|
CC(C)OC1=NSN=C1N
|
CC(C)Oc1nsnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsn1
| 159.214
| 40.0854
| 0.9075
| 5
| 1
| 19
| 61.03
|
CC12CC1NC1=NSN=C21
|
CC12CC1Nc1nsnc12
| false
|
CC12CC1CC1CCCC12
|
C1C2Nc3nsnc3C12
| 153.21
| 39.2887
| 0.9936
| 4
| 1
| 17
| 37.81
|
OCS(=O)(=O)CNCC=C
|
C=CCNCS(=O)(=O)CO
| false
|
CCCCCC(C)(C)CC
| 165.214
| 39.0723
| -0.9159
| 4
| 2
| 21
| 66.4
|
|
CC(O)C1CC1S(C)(=O)=O
|
CC(O)C1CC1S(C)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CC1
| 164.226
| 38.4196
| -0.1997
| 3
| 1
| 22
| 54.37
|
CCN1C=CSC1=NNC
|
CCn1ccsc1=NNC
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ccs1
| 157.242
| 42.6057
| 0.6046
| 4
| 1
| 21
| 29.32
|
CCOC1=NS(=O)(=O)C=N1
|
CCOC1=NS(=O)(=O)C=N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 162.17
| 36.4728
| -0.2494
| 4
| 0
| 16
| 68.09
|
C#CC1=CC=C(S1)N1CC1
|
C#Cc1ccc(N2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(N2CC2)c1
| 149.218
| 44.467
| 1.5494
| 2
| 0
| 17
| 3.01
|
ON1C2CCC2NNC1=S
|
ON1C(=S)NNC2CCC21
| false
|
CC1CCC2CCC2C1C
|
S=C1NNC2CCC2N1
| 159.214
| 39.3049
| -0.3987
| 3
| 3
| 19
| 47.53
|
C1CC=C(C1)C1=CC=CS1
|
C1=C(c2cccs2)CCC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cccs2)CCC1
| 150.246
| 46.147
| 3.3154
| 1
| 0
| 20
| 0
|
CON1C(=N)SC(C)=C1N
|
COn1c(N)c(C)sc1=N
| false
|
CCC1C(C)CC(C)C1C
|
N=c1[nH]ccs1
| 159.214
| 39.8171
| -0.02191
| 5
| 2
| 19
| 64.03
|
CC(CC1=CSN=N1)=NO
|
CC(Cc1csnn1)=NO
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 157.198
| 38.5085
| 0.9307
| 5
| 1
| 17
| 58.37
|
CNC1=C(OC=C1Cl)C=C
|
C=Cc1occ(Cl)c1NC
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 157.6
| 43.3557
| 2.6177
| 2
| 1
| 18
| 25.17
|
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