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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)C(=C)C1=CSN=C1
|
C=C(C(=N)N)c1cnsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 153.21
| 43.0621
| 1.09227
| 3
| 2
| 17
| 62.76
|
CC1=NN=CC2=C1SN=C2
|
Cc1nncc2cnsc12
| false
|
CC1CCCC2CCCC12
|
c1nncc2sncc12
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
CCC(=NN)C1=CC=CS1
|
CCC(=NN)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 154.238
| 45.3344
| 1.8209
| 3
| 1
| 20
| 38.38
|
ClC1=CNC2=C1N1CC2C1
|
Clc1c[nH]c2c1N1CC2C1
| false
|
CC1CCC2C3CC(C3)C12
|
c1cc2c([nH]1)C1CN2C1
| 154.6
| 40.7567
| 1.5853
| 1
| 1
| 17
| 19.03
|
COC1=C(C=CS1)C#CC
|
CC#Cc1ccsc1OC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 152.218
| 43.423
| 2.1281
| 2
| 0
| 18
| 9.23
|
O=CCCC1NCS1(=O)=O
|
O=CCCC1NCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CNC1
| 163.198
| 36.0085
| -0.7329
| 4
| 1
| 19
| 63.24
|
CCCC1C=CNS1(=O)=O
|
CCCC1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 161.226
| 39.8915
| 0.6018
| 2
| 1
| 21
| 46.17
|
NCC1COS(=O)(=O)C=C1
|
NCC1C=CS(=O)(=O)OC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)C=CCCO1
| 163.198
| 36.5562
| -0.565
| 4
| 1
| 19
| 69.39
|
O=C1CCN1C1=CSC=C1
|
O=C1CCN1c1ccsc1
| false
|
CC1CCC1C1CCCC1
|
O=C1CCN1c1ccsc1
| 153.206
| 41.289
| 1.4848
| 2
| 0
| 17
| 20.31
|
CC1CCC2=C1N=C(C)S2
|
Cc1nc2c(s1)CCC2C
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2c(s1)CCC2
| 153.25
| 43.587
| 2.50122
| 2
| 0
| 21
| 12.89
|
NC1(CC1)S(=O)(=O)NC=O
|
NC1(S(=O)(=O)NC=O)CC1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 164.186
| 34.2719
| -1.489
| 4
| 2
| 18
| 89.26
|
CC(C)C1=NNS(=O)(=O)C1
|
CC(C)C1=NNS(=O)(=O)C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=NN1
| 162.214
| 39.1955
| -0.0686
| 3
| 1
| 20
| 58.53
|
OC=CC1=CC(C=C)=CS1
|
C=Cc1csc(C=CO)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 152.218
| 46.0728
| 2.9198
| 2
| 1
| 18
| 20.23
|
NC1CCC2=C(C1)SC=C2
|
NC1CCc2ccsc2C1
| false
|
CC1CCC2CCCC2C1
|
c1cc2c(s1)CCCC2
| 153.25
| 44.3194
| 1.5641
| 2
| 1
| 21
| 26.02
|
CC1NC(=S)NCC1CO
|
CC1NC(=S)NCC1CO
| true
|
CCC1CCC(C)CC1C
|
S=C1NCCCN1
| 160.242
| 43.7742
| -0.5389
| 2
| 3
| 22
| 44.29
|
NC1CC2OS(=O)(=O)CC12
|
NC1CC2OS(=O)(=O)CC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CCC2O1
| 163.198
| 34.7422
| -0.9378
| 4
| 1
| 19
| 69.39
|
CS(=O)(=O)CCN=CNO
|
CS(=O)(=O)CCN=CNO
| true
|
CCCCCCC(C)(C)C
| 166.202
| 37.992
| -0.9619
| 4
| 2
| 20
| 78.76
|
|
CC=NN1SC=C(C)C1=N
|
CC=Nn1scc(C)c1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 155.226
| 42.4647
| 1.19129
| 4
| 1
| 19
| 41.14
|
CC1=C(Cl)C=CN=C1C#N
|
Cc1c(Cl)ccnc1C#N
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 152.584
| 38.699
| 1.9151
| 2
| 0
| 15
| 36.68
|
C1COC(O1)C1=CSC=C1
|
c1cc(C2OCCO2)cs1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(C2OCCO2)cs1
| 156.206
| 38.964
| 1.7935
| 3
| 0
| 18
| 18.46
|
CC1=C(SN(N)C1=N)C#C
|
C#Cc1sn(N)c(=N)c1C
| false
|
CCC1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 153.21
| 40.9861
| 0.03259
| 4
| 2
| 17
| 54.8
|
CCOC(C)CS(O)(=O)=O
|
CCOC(C)CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 168.214
| 37.5036
| 0.2992
| 3
| 1
| 22
| 63.6
|
|
NC=C1COCCS1(=O)=O
|
NC=C1COCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1COCCS1(=O)=O
| 163.198
| 36.8762
| -0.7685
| 4
| 1
| 19
| 69.39
|
CCC(N)C1=CC(O)=CS1
|
CCC(N)c1cc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.238
| 43.2032
| 1.8635
| 3
| 2
| 21
| 46.25
|
COS(=O)(=O)OC(=C)C=C
|
C=CC(=C)OS(=O)(=O)OC
| false
|
CCC(C)CC(C)(C)CC
| 164.182
| 36.3508
| 0.5939
| 4
| 0
| 18
| 52.6
|
|
CC(C)C1CCCS1(=O)=O
|
CC(C)C1CCCS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
NC1=C2C(=O)OCC2=CS1
|
Nc1scc2c1C(=O)OC2
| false
|
CC1CCC2CCC(C)C12
|
O=C1OCc2cscc21
| 155.178
| 37.8509
| 1.0007
| 4
| 1
| 15
| 52.32
|
CC(O)C1=C(C)C(Cl)=CN1
|
Cc1c(Cl)c[nH]c1C(C)O
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.1735
| 2.02982
| 1
| 2
| 20
| 36.02
|
CC1COC2=C(C1)C=NS2
|
CC1COc2sncc2C1
| false
|
CC1CCC2CCCC2C1
|
c1nsc2c1CCCO2
| 155.222
| 40.477
| 1.7141
| 3
| 0
| 19
| 22.12
|
CNC1=CNC(CN)=C1Cl
|
CNc1c[nH]c(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 159.62
| 43.2408
| 1.1685
| 2
| 3
| 20
| 53.84
|
CC=CC1=C(SC=N1)C#C
|
C#Cc1scnc1C=CC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 149.218
| 44.757
| 2.1575
| 2
| 0
| 17
| 12.89
|
CCC(=C)C1CN1C(N)=S
|
C=C(CC)C1CN1C(N)=S
| false
|
CCC(C)C1CC1C(C)C
|
C1CN1
| 156.254
| 46.7104
| 0.8804
| 1
| 1
| 22
| 29.03
|
CC1=NNS(=O)(=O)NCC1
|
CC1=NNS(=O)(=O)NCC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NCCC=NN1
| 163.202
| 37.7842
| -0.81
| 3
| 2
| 19
| 70.56
|
CC1CN1C1=CC(N)=CS1
|
CC1CN1c1cc(N)cs1
| false
|
CC1CCC(C2CC2C)C1
|
c1csc(N2CC2)c1
| 154.238
| 45.5394
| 1.5388
| 3
| 1
| 20
| 29.03
|
O=S(=O)(C#C)C1CC1C#N
|
C#CS(=O)(=O)C1CC1C#N
| false
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 155.178
| 35.2608
| -0.09602
| 3
| 0
| 15
| 57.93
|
C=C1C(=N)NOCS1(=O)=O
|
C=C1C(=N)NOCS1(=O)=O
| true
|
CC1CCCC(C)(C)C1C
|
C=C1C(=N)NOCS1(=O)=O
| 162.17
| 34.8742
| -0.61553
| 4
| 2
| 16
| 79.25
|
C1C2CN=C3N=CSN3C12
|
C1=NC2=NCC3CC3N2S1
| false
|
C1CC2CCC3CC3C2C1
|
C1=NC2=NCC3CC3N2S1
| 153.21
| 42.119
| 0.7366
| 4
| 0
| 17
| 27.96
|
C=C1CCC(=O)S(=O)(=O)N1
|
C=C1CCC(=O)S(=O)(=O)N1
| true
|
CC1CCC(C)C(C)(C)C1
|
C=C1CCC(=O)S(=O)(=O)N1
| 161.182
| 35.4365
| -0.2601
| 3
| 1
| 17
| 63.24
|
CNC1=C(N)N(C)C=C1Cl
|
CNc1c(Cl)cn(C)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.62
| 44.3821
| 1.3024
| 3
| 2
| 20
| 42.98
|
CC1(C)C=CNC(=S)N1N
|
CC1(C)C=CNC(=S)N1N
| true
|
CC1CCCC(C)(C)C1C
|
S=C1NC=CCN1
| 157.242
| 44.9791
| 0.3425
| 2
| 2
| 21
| 41.29
|
CCCN(C=O)C(=S)NC
|
CCCN(C=O)C(=S)NC
| true
|
CCCC(CC)C(C)CC
| 160.242
| 44.7187
| 0.3591
| 2
| 1
| 22
| 32.34
|
|
CC(=C)N1C=NSC1=NO
|
C=C(C)n1cnsc1=NO
| false
|
CCC1CCCC1C(C)C
|
N=c1[nH]cns1
| 157.198
| 38.4575
| 0.7251
| 5
| 1
| 17
| 50.41
|
NCCOC1=NSC=C1N
|
NCCOc1nscc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 159.214
| 41.0758
| 0.0628
| 5
| 2
| 19
| 74.16
|
CC1=C(C=O)C=CS1(=O)=O
|
CC1=C(C=O)C=CS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CC=C1
| 158.178
| 36.8238
| 0.4014
| 3
| 0
| 16
| 51.21
|
CC1=C(CCN)C(N)=NS1
|
Cc1snc(N)c1CCN
| false
|
CCCC1C(C)CCC1C
|
c1cnsc1
| 157.242
| 44.0218
| 0.53492
| 4
| 2
| 21
| 64.93
|
CC1=NNCS(=O)(=O)C1O
|
CC1=NNCS(=O)(=O)C1O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CC=NNC1
| 164.186
| 36.0383
| -1.3438
| 5
| 2
| 18
| 78.76
|
NC1=CC2=C(S1)N=CN2O
|
Nc1cc2c(ncn2O)s1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2sccc2[nH]1
| 155.182
| 39.2069
| 0.9173
| 5
| 2
| 15
| 64.07
|
CC1=CCC2=NC(=N)SN12
|
CC1=CCc2nc(=N)sn21
| false
|
CC1CC2CCC(C)C2C1
|
N=c1nc2n(s1)C=CC2
| 153.21
| 39.6097
| 0.84097
| 4
| 1
| 17
| 41.67
|
NN=CCC1=CNC(=O)S1
|
NN=CCc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.198
| 41.3231
| -0.0766
| 4
| 2
| 17
| 71.24
|
S=C1NNCC2(CC2)ON1
|
S=C1NNCC2(CC2)ON1
| true
|
CC1CCCC2(CC1)CC2
|
S=C1NNCC2(CC2)ON1
| 159.214
| 39.9221
| -0.5671
| 3
| 3
| 19
| 45.32
|
NC(CO)S(=O)(=O)N1CC1
|
NC(CO)S(=O)(=O)N1CC1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 166.202
| 35.554
| -2.0911
| 4
| 2
| 20
| 83.4
|
C1OC(C=C1)C1=NN=NS1
|
C1=CC(c2nnns2)OC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2nnns2)OC1
| 155.182
| 35.537
| 0.5606
| 5
| 0
| 15
| 47.9
|
CC=CC1=CC(=CS1)C#N
|
CC=Cc1cc(C#N)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 149.218
| 43.742
| 2.65288
| 2
| 0
| 17
| 23.79
|
CC1=NC2=C(S1)C=CCN2
|
Cc1nc2c(s1)C=CCN2
| false
|
CC1CC2CCCCC2C1
|
C1=Cc2scnc2NC1
| 152.222
| 44.3747
| 1.89022
| 3
| 1
| 18
| 24.92
|
ClC1=COC2=C1NCC2=C
|
C=C1CNc2c(Cl)coc21
| false
|
CC1CCC2C(C)CCC12
|
C=C1CNc2ccoc21
| 155.584
| 41.2417
| 2.3717
| 2
| 1
| 16
| 25.17
|
CS(=O)(=O)C(=O)C=NN=C
|
C=NN=CC(=O)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 162.17
| 37.8918
| -0.756
| 5
| 0
| 16
| 75.93
|
|
CCN=C1CN(C)C(=S)N1
|
CCN=C1CN(C)C(=S)N1
| true
|
CCCC1CC(C)C(C)C1
|
N=C1CNC(=S)N1
| 157.242
| 46.3397
| 0.2247
| 2
| 1
| 21
| 27.63
|
CS(=O)(=O)N1CC=CC=C1
|
CS(=O)(=O)N1C=CC=CC1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCNC=C1
| 159.21
| 39.8298
| 0.3315
| 2
| 0
| 19
| 37.38
|
N=C1C=CSN1C(=O)C#C
|
C#CC(=O)n1sccc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1ccs[nH]1
| 152.178
| 37.6232
| 0.30247
| 4
| 1
| 14
| 45.85
|
NN1C(CS1(=O)=O)C1CN1
|
NN1C(C2CN2)CS1(=O)=O
| false
|
CC1C(C2CC2)CC1(C)C
|
O=S1(=O)CC(C2CN2)N1
| 163.202
| 35.3919
| -2.1541
| 4
| 2
| 19
| 85.34
|
ClC1=CNSC1=NCC#C
|
C#CCN=c1s[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
N=c1cc[nH]s1
| 172.64
| 42.9427
| 1.2635
| 2
| 1
| 15
| 28.15
|
NC(=S)N1CC=CCC1=C
|
C=C1CC=CCN1C(N)=S
| false
|
CC(C)C1CCCCC1C
|
C=C1CC=CCN1
| 154.238
| 46.3884
| 1.0056
| 1
| 1
| 20
| 29.26
|
NC1=COC2=C1SC=C2N
|
Nc1csc2c(N)coc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2sccc2o1
| 154.194
| 42.9158
| 1.6587
| 4
| 2
| 16
| 65.18
|
C1CC2=C3CNN=C3SN12
|
C1NN=C2SN3CCC3=C12
| false
|
C1CC2CC3CCC3C2C1
|
C1NN=C2SN3CCC3=C12
| 153.21
| 41.3777
| 0.5247
| 4
| 1
| 17
| 27.63
|
CC(=C)CC1=C(C)C=CS1
|
C=C(C)Cc1sccc1C
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 152.262
| 47.574
| 3.17512
| 1
| 0
| 22
| 0
|
S=C1NCCOC2CC2N1
|
S=C1NCCOC2CC2N1
| true
|
CC1CCCCC2CC2C1
|
S=C1NCCOC2CC2N1
| 158.226
| 41.8814
| -0.3784
| 2
| 2
| 20
| 33.29
|
CC(O)C1(CN1)S(C)(=O)=O
|
CC(O)C1(S(C)(=O)=O)CN1
| false
|
CC(C)C1(C(C)(C)C)CC1
|
C1CN1
| 165.214
| 37.2583
| -1.2887
| 4
| 2
| 21
| 76.31
|
CC(O)CCC1=NSC=C1
|
CC(O)CCc1ccsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 157.238
| 42.1158
| 1.4565
| 3
| 1
| 21
| 33.12
|
C#CC1=C2SC=CC2=NN1
|
C#Cc1[nH]nc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2n[nH]cc2s1
| 148.19
| 41.9057
| 1.6057
| 2
| 1
| 14
| 28.68
|
N=C1NC2=C(CCC2=O)S1
|
N=c1[nH]c2c(s1)CCC2=O
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2c(s1)CCC2=O
| 154.194
| 37.1759
| 0.68457
| 3
| 2
| 16
| 56.71
|
C=NNCC1CNS1(=O)=O
|
C=NNCC1CNS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 163.202
| 38.2622
| -1.5068
| 4
| 2
| 19
| 70.56
|
NCC(C=C)C1=NSC=C1
|
C=CC(CN)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 154.238
| 44.1064
| 1.3714
| 3
| 1
| 20
| 38.91
|
CCC1=NN(C)C(C)=C1Cl
|
CCc1nn(C)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 158.632
| 42.333
| 1.94432
| 2
| 0
| 21
| 17.82
|
CC1=NN=CNS(=O)(=O)C1
|
CC1=NN=CNS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CC=NN=CN1
| 161.186
| 38.5235
| -0.6764
| 4
| 1
| 17
| 70.89
|
CCC(C)N(C)S(N)(=O)=O
|
CCC(C)N(C)S(N)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 166.246
| 40.6232
| -0.0798
| 2
| 1
| 24
| 63.4
|
|
COC1=NC(=NS1)C(C)N
|
COc1nc(C(C)N)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 159.214
| 39.0634
| 0.5664
| 5
| 1
| 19
| 61.03
|
O=C1CCNC(=S)N2CC12
|
O=C1CCNC(=S)N2CC12
| true
|
CC1CCCC(C)C2CC12
|
O=C1CCNC(=S)N2CC12
| 156.21
| 40.7187
| -0.4821
| 2
| 1
| 18
| 32.11
|
NS(=O)(=O)CC1NC1C=O
|
NS(=O)(=O)CC1NC1C=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CN1
| 164.186
| 34.7499
| -2.1858
| 4
| 2
| 18
| 99.17
|
CC=C1C(O)COS1(=O)=O
|
CC=C1C(O)COS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1CCOS1(=O)=O
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
CC1=CC(N)=C2C=CSN12
|
Cc1cc(N)c2ccsn12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2ccsn2c1
| 152.222
| 44.4234
| 1.89142
| 3
| 1
| 18
| 30.43
|
COC(=C)C1=CNSC1=N
|
C=C(OC)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 156.21
| 40.5674
| 1.17277
| 3
| 2
| 18
| 48.87
|
NN(C=C)S(=O)(=O)C1CN1
|
C=CN(N)S(=O)(=O)C1CN1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.202
| 36.9339
| -1.4353
| 4
| 2
| 19
| 85.34
|
NC(CO)CCNC(N)=S
|
NC(=S)NCCC(N)CO
| false
|
CCC(C)CCCC(C)C
| 163.246
| 44.4663
| -1.4707
| 3
| 4
| 23
| 84.3
|
|
CCC1C2CCC1S2(=O)=O
|
CCC1C2CCC1S2(=O)=O
| true
|
CCC1C2CCC1C2(C)C
|
O=S1(=O)C2CCC1C2
| 160.238
| 39.5108
| 0.972
| 2
| 0
| 22
| 34.14
|
O=C1N=CSN1CC1CN1
|
O=c1ncsn1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
O=c1ncsn1CC1CN1
| 157.198
| 38.1647
| -0.7234
| 5
| 1
| 17
| 56.83
|
CC1CNC2=CNSC2=N1
|
CC1CNC2=CNSC2=N1
| true
|
CC1CCC2CCCC2C1
|
C1=C2NCCN=C2SN1
| 155.226
| 43.7094
| 0.4694
| 4
| 2
| 19
| 36.42
|
CCS(=O)(=O)C(C)CC=O
|
CCS(=O)(=O)C(C)CC=O
| true
|
CCCC(C)C(C)(C)CC
| 164.226
| 39.6038
| 0.3986
| 3
| 0
| 22
| 51.21
|
|
OC1=C(SN=C1)C#CC=O
|
O=CC#Cc1sncc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.162
| 36.7208
| 0.3991
| 4
| 1
| 13
| 50.19
|
O=CC1=CS(=O)(=O)CC1=O
|
O=CC1=CS(=O)(=O)CC1=O
| true
|
CCC1CC(C)(C)CC1C
|
O=C1C=CS(=O)(=O)C1
| 160.15
| 32.9408
| -0.9333
| 4
| 0
| 14
| 68.28
|
CCCS(=O)(=O)C#CC#N
|
CCCS(=O)(=O)C#CC#N
| true
|
CCCCC(C)(C)CCC
| 157.194
| 37.4668
| 0.29568
| 3
| 0
| 17
| 57.93
|
|
CC1=C(N)C2=C(S1)C=CO2
|
Cc1sc2ccoc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccc2o1
| 153.206
| 43.2404
| 2.38492
| 3
| 1
| 17
| 39.16
|
COC(=CS(C)(=O)=O)C#C
|
C#CC(=CS(C)(=O)=O)OC
| false
|
CCC(CC)CC(C)(C)C
| 160.194
| 38.7688
| 0.152
| 3
| 0
| 18
| 43.37
|
|
CC(=O)S(=O)(=O)CCC#C
|
C#CCCS(=O)(=O)C(C)=O
| false
|
CCCCC(C)(C)C(C)C
| 160.194
| 37.9178
| -0.029
| 3
| 0
| 18
| 51.21
|
|
NCC1=NC=C(Cl)C=C1Cl
|
NCc1ncc(Cl)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 177.034
| 42.1484
| 1.8471
| 2
| 1
| 16
| 38.91
|
CC1=NC=C(Cl)C(N)=C1O
|
Cc1ncc(Cl)c(N)c1O
| false
|
CC1CCC(C)C(C)C1C
|
c1ccncc1
| 158.588
| 40.0612
| 1.33122
| 3
| 2
| 17
| 59.14
|
CC1=CC2=C(S1)C(Cl)=CN2
|
Cc1cc2[nH]cc(Cl)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccc2[nH]1
| 171.652
| 45.9227
| 3.19122
| 1
| 1
| 16
| 15.79
|
CC(C1OC1C)S(N)(=O)=O
|
CC1OC1C(C)S(N)(=O)=O
| false
|
CC1CC1C(C)C(C)(C)C
|
C1CO1
| 165.214
| 36.9042
| -0.5493
| 3
| 1
| 21
| 72.69
|
CC1OCC2=C1SC(=O)N2
|
CC1OCc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)COC2
| 157.194
| 38.1437
| 1.0276
| 3
| 1
| 17
| 42.09
|
CCCS(=O)(=O)NC(C)=N
|
CCCS(=O)(=O)NC(C)=N
| true
|
CCCC(C)(C)CC(C)C
| 164.23
| 40.6142
| 0.31297
| 3
| 2
| 22
| 70.02
|
|
OCC1C=NNCS1(=O)=O
|
O=S1(=O)CNN=CC1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=NNC1
| 164.186
| 36.2883
| -1.6914
| 5
| 2
| 18
| 78.76
|
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