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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC(=C)S(=O)(=O)NC=N
|
C=C(CO)S(=O)(=O)NC=N
| false
|
CCCC(C)(C)C(C)CC
| 164.186
| 37.065
| -0.98113
| 4
| 3
| 18
| 90.25
|
|
CNC(CO)S(=O)(=O)NC
|
CNC(CO)S(=O)(=O)NC
| true
|
CCC(CC)C(C)(C)CC
| 168.218
| 37.913
| -1.9266
| 4
| 3
| 22
| 78.43
|
|
CCC(CO)C1=NC=NS1
|
CCC(CO)c1ncns1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 158.226
| 40.0268
| 1.024
| 4
| 1
| 20
| 46.01
|
CS(=O)(=O)C1(CCO)CN1
|
CS(=O)(=O)C1(CCO)CN1
| true
|
CCCC1(C(C)(C)C)CC1
|
C1CN1
| 165.214
| 37.2803
| -1.2871
| 4
| 2
| 21
| 76.31
|
C=CC1NC1S(=O)(=O)C=C
|
C=CC1NC1S(=O)(=O)C=C
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 159.21
| 40.0255
| 0.0286
| 3
| 1
| 19
| 56.08
|
CC1=NN=C2N1SC=C2Cl
|
Cc1nnc2c(Cl)csn12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2nncn2s1
| 173.628
| 40.611
| 1.75262
| 4
| 0
| 14
| 30.19
|
O=C1C2NC2C2=C1SN=N2
|
O=C1c2snnc2C2NC12
| false
|
CC1C2CCCC2C2CC12
|
O=C1c2snnc2C2NC12
| 153.166
| 33.9042
| -0.2527
| 5
| 1
| 13
| 64.79
|
COC12CC(C=C1)S2(=O)=O
|
COC12C=CC(C1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2C=CC1C2
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
CC1OCC(=O)CS1(=O)=O
|
CC1OCC(=O)CS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
O=C1COCS(=O)(=O)C1
| 164.182
| 34.2078
| -0.6535
| 4
| 0
| 18
| 60.44
|
NC1C=CC2=C1SC(O)=C2
|
NC1C=Cc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2ccsc2C1
| 153.206
| 41.9462
| 1.4803
| 3
| 2
| 17
| 46.25
|
CC1C(C=CS1(=O)=O)C#N
|
CC1C(C#N)C=CS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CCC1
| 157.194
| 36.6248
| 0.45678
| 3
| 0
| 17
| 57.93
|
C1CC2=NSN=C2C=CO1
|
C1=Cc2nsnc2CCO1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2nsnc2CCO1
| 154.194
| 38.599
| 1.0815
| 4
| 0
| 16
| 35.01
|
CC=CCN(O)S(N)(=O)=O
|
CC=CCN(O)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 166.202
| 36.4137
| -0.5428
| 3
| 2
| 20
| 83.63
|
|
C=CCNC1=NC(=O)NS1
|
C=CCNc1nc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ncs[nH]1
| 157.198
| 41.4214
| 0.4293
| 4
| 2
| 17
| 57.78
|
CC=C1COC2=C1SC=N2
|
CC=C1COc2ncsc21
| false
|
CCC1CCC2CCCC12
|
C=C1COc2ncsc21
| 153.206
| 41.26
| 1.9388
| 3
| 0
| 17
| 22.12
|
OS(=O)(=O)C1(COC1)C=C
|
C=CC1(S(=O)(=O)O)COC1
| false
|
CCC1(C(C)(C)C)CCC1
|
C1COC1
| 164.182
| 35.2956
| -0.1708
| 3
| 1
| 18
| 63.6
|
CC1=CC2=C(O1)SC(=N)N2
|
Cc1cc2[nH]c(=N)sc2o1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1[nH]c2ccoc2s1
| 154.194
| 39.0334
| 1.61029
| 3
| 2
| 16
| 52.78
|
O=S1(=O)NN2CC2C11CO1
|
O=S1(=O)NN2CC2C12CO2
| false
|
CC1(C)CC2CC2C12CC2
|
O=S1(=O)NN2CC2C12CO2
| 162.17
| 31.2325
| -1.7549
| 4
| 1
| 16
| 61.71
|
CC(=C)C1=C(N)SC(=O)N1
|
C=C(C)c1[nH]c(=O)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 156.21
| 44.0601
| 1.0517
| 3
| 2
| 18
| 58.88
|
CC(C)N(C(C)=N)C(N)=S
|
CC(=N)N(C(N)=S)C(C)C
| false
|
CC(C)C(C(C)C)C(C)C
| 159.258
| 47.1611
| 0.93757
| 2
| 2
| 23
| 53.11
|
|
O=C1CC2(CN2)S(=O)(=O)N1
|
O=C1CC2(CN2)S(=O)(=O)N1
| true
|
CC1CC(C)(C)C2(CC2)C1
|
O=C1CC2(CN2)S(=O)(=O)N1
| 162.17
| 32.4132
| -1.8644
| 4
| 2
| 16
| 85.18
|
NC1=CC2=C(N1)C(=O)SN2
|
Nc1cc2[nH]sc(=O)c2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1s[nH]c2cc[nH]c12
| 155.182
| 41.2088
| 0.4999
| 3
| 3
| 15
| 74.67
|
CCC=CC1=NSNC1=O
|
CCC=Cc1ns[nH]c1=O
| false
|
CCCCC1CCCC1C
|
O=c1cns[nH]1
| 156.21
| 42.0597
| 1.2546
| 3
| 1
| 18
| 45.75
|
CCN(OC)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(CC)OC
| false
|
CCC(CC)C(C)(C)CC
| 163.198
| 37.1418
| -0.2098
| 3
| 0
| 19
| 46.61
|
|
NN(C=CC=C)C(=S)NO
|
C=CC=CN(N)C(=S)NO
| false
|
CCCCC(C)C(C)CC
| 159.214
| 42.8836
| 0.1255
| 3
| 3
| 19
| 61.52
|
|
CNN=CC1=NC(C)=CS1
|
CNN=Cc1nc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.226
| 43.5047
| 1.00482
| 4
| 1
| 19
| 37.28
|
CCC(C)NS(=O)(=O)CN
|
CCC(C)NS(=O)(=O)CN
| true
|
CCC(C)CC(C)(C)CC
| 166.246
| 40.8629
| -0.3795
| 3
| 2
| 24
| 72.19
|
|
CC1(C)CNC(=S)NC1=C
|
C=C1NC(=S)NCC1(C)C
| false
|
CC1CCC(C)(C)C(C)C1
|
C=C1CCNC(=S)N1
| 156.254
| 46.6574
| 1.004
| 1
| 2
| 22
| 24.06
|
CCCNC1=C(N)C=CS1
|
CCCNc1sccc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.254
| 47.5121
| 2.1522
| 3
| 2
| 22
| 38.05
|
CC(C)C1=C(Cl)C(=O)NN1
|
CC(C)c1[nH][nH]c(=O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
O=c1cc[nH][nH]1
| 160.604
| 40.5124
| 1.4798
| 1
| 2
| 19
| 48.65
|
CN1CCC(CO)S1(=O)=O
|
CN1CCC(CO)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCCN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.61
|
COCC1=NSC(=C1)C#N
|
COCc1cc(C#N)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 154.194
| 37.542
| 1.16118
| 4
| 0
| 16
| 45.91
|
CC(O)C(=C)C1=CC=CS1
|
C=C(c1cccs1)C(C)O
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 154.234
| 45.0338
| 2.1421
| 2
| 1
| 20
| 20.23
|
NC1=C(N)N2C=CSC2=C1
|
Nc1cc2sccn2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 153.21
| 44.0988
| 1.1652
| 4
| 2
| 17
| 56.45
|
CC(NN)=NC1=CSC=C1
|
CC(=Nc1ccsc1)NN
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 155.226
| 44.4111
| 1.2613
| 3
| 2
| 19
| 50.41
|
S=C1NCC2=C(N1)OCC2
|
S=C1NCC2=C(N1)OCC2
| true
|
CC1CCC2CCCC2C1
|
S=C1NCC2=C(N1)OCC2
| 156.21
| 41.3314
| 0.096
| 2
| 2
| 18
| 33.29
|
CNC(=S)N(O)C(=C)C#C
|
C#CC(=C)N(O)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 156.21
| 43.2562
| 0.3288
| 2
| 2
| 18
| 35.5
|
|
CC1=C(N)C2NC2S1(=O)=O
|
CC1=C(N)C2NC2S1(=O)=O
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)C=CC2NC21
| 160.198
| 36.5189
| -1.0971
| 4
| 2
| 18
| 82.1
|
CC1(CS(=O)(=O)NN1)C=C
|
C=CC1(C)CS(=O)(=O)NN1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCNN1
| 162.214
| 38.6602
| -0.6313
| 3
| 2
| 20
| 58.2
|
O=C1SNN2C3CC3N=C12
|
O=C1SNN2C1=NC1CC12
| false
|
CC1CCC2C1CC1CC12
|
O=C1SNN2C1=NC1CC12
| 155.182
| 37.2007
| -0.4656
| 5
| 1
| 15
| 44.7
|
CONS(=O)(=O)C(C)(C)N
|
CONS(=O)(=O)C(C)(C)N
| true
|
CCCC(C)(C)C(C)(C)C
| 168.218
| 37.3309
| -0.838
| 4
| 2
| 22
| 81.42
|
|
C=CC1CS(=O)(=O)CCN1
|
C=CC1CS(=O)(=O)CCN1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCNCC1
| 161.226
| 40.6415
| -0.441
| 3
| 1
| 21
| 46.17
|
CC1=C(SC=N1)C=CCN
|
Cc1ncsc1C=CCN
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 154.238
| 44.9394
| 1.42342
| 3
| 1
| 20
| 38.91
|
CC(CC=C)C1=NSN=N1
|
C=CCC(C)c1nnsn1
| false
|
CCCC(C)C1CCCC1
|
c1nnsn1
| 155.226
| 40.933
| 1.6127
| 4
| 0
| 19
| 38.67
|
CC1(C)C2CNNC(=S)N12
|
CC1(C)C2CNNC(=S)N21
| false
|
CC1CCCC2C1C2(C)C
|
S=C1NNCC2CN12
| 157.242
| 43.4424
| -0.1581
| 2
| 2
| 21
| 27.07
|
CC1C(C)(O)CNS1(=O)=O
|
CC1C(C)(O)CNS1(=O)=O
| true
|
CC1C(C)(C)CCC1(C)C
|
O=S1(=O)CCCN1
| 165.214
| 37.0083
| -0.9411
| 3
| 2
| 21
| 66.4
|
CC1C2CN(O)S(=O)(=O)C12
|
CC1C2CN(O)S(=O)(=O)C12
| true
|
CC1C2CC(C)C(C)(C)C12
|
O=S1(=O)NCC2CC21
| 163.198
| 33.8543
| -0.3445
| 3
| 1
| 19
| 57.61
|
CC1NC(=O)CCS1(=O)=O
|
CC1NC(=O)CCS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=C1CCS(=O)(=O)CN1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
NC(=S)NC1=NCC2OC12
|
NC(=S)NC1=NCC2OC12
| true
|
CC(C)CC1CCC2CC12
|
C1=NCC2OC12
| 157.198
| 40.8841
| -1.0009
| 3
| 2
| 17
| 62.94
|
CC1C2CCN(C12)C(N)=S
|
CC1C2CCN(C(N)=S)C12
| false
|
CC(C)C1CCC2C(C)C12
|
C1CC2CC2N1
| 156.254
| 44.5504
| 0.5702
| 1
| 1
| 22
| 29.26
|
NCC1=C2C=CSC2=NS1
|
NCc1snc2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2csnc2s1
| 170.262
| 45.3884
| 1.8165
| 4
| 1
| 16
| 38.91
|
CC1=NS(=O)(=O)C(=O)N=C1
|
CC1=NS(=O)(=O)C(=O)N=C1
| true
|
CC1CCC(C)C(C)(C)C1
|
O=C1N=CC=NS1(=O)=O
| 160.154
| 35.9168
| -0.0185
| 3
| 0
| 14
| 75.93
|
CC1=C(NCC=O)SC=C1
|
Cc1ccsc1NCC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 155.222
| 43.6097
| 1.66732
| 3
| 1
| 19
| 29.1
|
CNC1C=NOCS1(=O)=O
|
CNC1C=NOCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=NOC1
| 164.186
| 36.2115
| -1.0798
| 5
| 1
| 18
| 67.76
|
NCC1CN1S(=O)(=O)C#C
|
C#CS(=O)(=O)N1CC1CN
| false
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 160.198
| 37.3012
| -1.4502
| 3
| 1
| 18
| 63.17
|
NC1=NSC=C1C=CC=O
|
Nc1nscc1C=CC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 154.194
| 41.6244
| 0.9374
| 4
| 1
| 16
| 55.98
|
CCCOC1=C(N)SC=C1
|
CCCOc1ccsc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.238
| 44.5174
| 2.1191
| 3
| 1
| 21
| 35.25
|
CC1=CC(=O)N2SN=CN12
|
Cc1cc(=O)n2sncn12
| false
|
CC1CC(C)C2CCCC12
|
O=c1ccn2cnsn12
| 155.182
| 37.525
| 0.16392
| 5
| 0
| 15
| 38.78
|
O=S1(=O)CC(O1)C1CCO1
|
O=S1(=O)CC(C2CCO2)O1
| false
|
CC1(C)CC(C2CCC2)C1
|
O=S1(=O)CC(C2CCO2)O1
| 164.182
| 33.0168
| -0.4961
| 4
| 0
| 18
| 52.6
|
O=C1CCNC2=C1SC=C2
|
O=C1CCNc2ccsc21
| false
|
CC1CCCC2CCCC12
|
O=C1CCNc2ccsc21
| 153.206
| 41.7562
| 1.7464
| 3
| 1
| 17
| 29.1
|
C=CC1=CC2=CSN=C2C1
|
C=CC1=Cc2csnc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2csnc2C1
| 149.218
| 43.992
| 2.2686
| 2
| 0
| 17
| 12.89
|
CC1=C(C#N)S(=O)(=O)N=C1
|
CC1=C(C#N)S(=O)(=O)N=C1
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CC=N1
| 156.166
| 35.7248
| 0.19818
| 3
| 0
| 14
| 70.29
|
CNC1=C(SC=C1)C(N)=O
|
CNc1ccsc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.21
| 42.3836
| 0.8887
| 3
| 2
| 18
| 55.12
|
OC1C=CC=CCS1(=O)=O
|
O=S1(=O)CC=CC=CC1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)CC=CC=CC1
| 160.194
| 38.0736
| -0.1544
| 3
| 1
| 18
| 54.37
|
CC=C1CN=CN1C(N)=S
|
CC=C1CN=CN1C(N)=S
| true
|
CCC1CCCC1C(C)C
|
C=C1CN=CN1
| 155.226
| 45.7404
| 0.4777
| 2
| 1
| 19
| 41.62
|
OCC1NCC=CS1(=O)=O
|
O=S1(=O)C=CCNC1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCNC1
| 163.198
| 36.9363
| -1.1635
| 4
| 2
| 19
| 66.4
|
CCC(=NNC)S(O)(=O)=O
|
CCC(=NNC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 166.202
| 38.3343
| -0.1829
| 4
| 2
| 20
| 78.76
|
|
NN=C1OS(=O)(=O)CC=C1
|
NN=C1C=CCS(=O)(=O)O1
| false
|
CCC1CCCC(C)(C)C1
|
N=C1C=CCS(=O)(=O)O1
| 162.17
| 35.6342
| -0.8252
| 5
| 1
| 16
| 81.75
|
CC1CN(C=NO)C(=S)N1
|
CC1CN(C=NO)C(=S)N1
| true
|
CCCC1CC(C)CC1C
|
S=C1NCCN1
| 159.214
| 42.1802
| -0.0175
| 3
| 2
| 19
| 47.86
|
C=CC(=O)NC(=S)NN=C
|
C=CC(=O)NC(=S)NN=C
| true
|
CCCC(C)CC(C)CC
| 157.198
| 43.6224
| -0.2213
| 3
| 2
| 17
| 53.49
|
|
CC1(C)OC2CC2S1(=O)=O
|
CC1(C)OC2CC2S1(=O)=O
| true
|
CC1(C)CC2CC2C1(C)C
|
O=S1(=O)COC2CC21
| 162.21
| 36.2768
| 0.3084
| 3
| 0
| 20
| 43.37
|
O=S1(=O)CCC(CC1)C#C
|
C#CC1CCS(=O)(=O)CC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCCC1
| 158.222
| 40.2108
| 0.4444
| 2
| 0
| 20
| 34.14
|
CNC1CNC(=S)NC1=O
|
CNC1CNC(=S)NC1=O
| true
|
CCC1CCC(C)CC1C
|
O=C1CCNC(=S)N1
| 159.214
| 41.5911
| -1.4213
| 3
| 3
| 19
| 53.16
|
NN1CCC2OC2S1(=O)=O
|
NN1CCC2OC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)NCCC2OC21
| 164.186
| 33.0912
| -1.3795
| 4
| 1
| 18
| 75.93
|
CNC(OC)=CS(C)(=O)=O
|
CNC(=CS(C)(=O)=O)OC
| false
|
CCC(CC)CC(C)(C)C
| 165.214
| 38.9955
| -0.3043
| 4
| 1
| 21
| 55.4
|
|
CCC1=NOC(=O)C(Cl)=C1
|
CCc1cc(Cl)c(=O)on1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cccno1
| 159.572
| 37.161
| 1.2506
| 3
| 0
| 16
| 43.1
|
NC1=CC(Cl)=CN1C1CC1
|
Nc1cc(Cl)cn1C1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1ccn(C2CC2)c1
| 156.616
| 42.1254
| 2.0586
| 2
| 1
| 19
| 30.95
|
CC1(C)CC(C=O)S1(=O)=O
|
CC1(C)CC(C=O)S1(=O)=O
| true
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 162.21
| 37.4678
| 0.151
| 3
| 0
| 20
| 51.21
|
S=C1NCC2=NCC=CN12
|
S=C1NCC2=NCC=CN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=NCC=CN12
| 153.21
| 43.8817
| 0.1023
| 2
| 1
| 17
| 27.63
|
CCC(=C)S(=O)(=O)N(C)C
|
C=C(CC)S(=O)(=O)N(C)C
| false
|
CCC(C)C(C)(C)C(C)C
| 163.242
| 42.0378
| 0.8015
| 2
| 0
| 23
| 37.38
|
|
OCC1=C2CNCC2=NS1
|
OCc1snc2c1CNC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CNC2
| 156.21
| 38.5805
| 0.2386
| 4
| 2
| 18
| 45.15
|
C=C1CON=C2SC=NN12
|
C=C1CON=C2SC=NN12
| true
|
CC1CCCC2CCCC12
|
C=C1CON=C2SC=NN12
| 155.182
| 40.449
| 0.7934
| 5
| 0
| 15
| 37.19
|
CC1=CC2=C(Cl)C(Cl)=C1N2
|
Cc1cc2[nH]c1c(Cl)c2Cl
| false
|
CC1CC2CC1C(C)C2C
|
c1cc2ccc1[nH]2
| 174.03
| 44.2417
| 3.22092
| 0
| 1
| 15
| 15.79
|
S=C1NCCC(=CN1)C#C
|
C#CC1=CNC(=S)NCC1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 152.222
| 45.2694
| 0.3713
| 1
| 2
| 18
| 24.06
|
NCCN1CC=CNC1=S
|
NCCN1CC=CNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NC=CCN1
| 157.242
| 45.5011
| -0.3511
| 2
| 2
| 21
| 41.29
|
CNC(=S)NC1CC(=O)C1
|
CNC(=S)NC1CC(=O)C1
| true
|
CCC(C)CC1CC(C)C1
|
O=C1CCC1
| 158.226
| 42.8224
| -0.1882
| 2
| 2
| 20
| 41.13
|
CN(C=N)C1=C(N)SC=C1
|
CN(C=N)c1ccsc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.226
| 45.9181
| 1.37357
| 3
| 2
| 19
| 53.11
|
NC=CS(=O)(=O)C1COC1
|
NC=CS(=O)(=O)C1COC1
| true
|
CCCC(C)(C)C1CCC1
|
C1COC1
| 163.198
| 36.8542
| -0.7701
| 4
| 1
| 19
| 69.39
|
OC(C=C)C1=C(Cl)C=CN1
|
C=CC(O)c1[nH]ccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 157.6
| 40.9595
| 1.8875
| 1
| 2
| 18
| 36.02
|
CC1=CSN=C1CCC#N
|
Cc1csnc1CCC#N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 152.222
| 40.785
| 1.9077
| 3
| 0
| 18
| 36.68
|
CC12CN1S(=O)(=O)COC2
|
CC12COCS(=O)(=O)N1C2
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)COCC2CN21
| 163.198
| 34.8498
| -0.6218
| 3
| 0
| 19
| 46.38
|
CNC1=C(NC(=N)S1)C=C
|
C=Cc1[nH]c(=N)sc1NC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 155.226
| 44.1621
| 1.24037
| 3
| 3
| 19
| 51.67
|
O=C1NC2=C(CCCO2)S1
|
O=c1[nH]c2c(s1)CCCO2
| false
|
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)CCCO2
| 157.194
| 38.7557
| 0.7614
| 3
| 1
| 17
| 42.09
|
OCC1=CC(=CS1)N1CC1
|
OCc1cc(N2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(N2CC2)cs1
| 155.222
| 42.4548
| 1.0604
| 3
| 1
| 19
| 23.24
|
NC(=S)N1CC1C#CCO
|
NC(=S)N1CC1C#CCO
| true
|
CCCCC1CC1C(C)C
|
C1CN1
| 156.21
| 42.1412
| -1.0901
| 2
| 2
| 18
| 49.26
|
CC(C)COC1=NSN=N1
|
CC(C)COc1nnsn1
| false
|
CC(C)CCC1CCCC1
|
c1nnsn1
| 159.214
| 38.037
| 0.9679
| 5
| 0
| 19
| 47.9
|
CC(=CS(=O)(=O)C=O)C#N
|
CC(C#N)=CS(=O)(=O)C=O
| false
|
CCC(C)CC(C)(C)CC
| 159.166
| 35.0403
| 0.01878
| 4
| 0
| 15
| 75
|
|
O=S1(=O)C2CCC1C1OC21
|
O=S1(=O)C2CCC1C1OC12
| false
|
CC1(C)C2CCC1C1CC12
|
O=S1(=O)C2CCC1C1OC12
| 160.194
| 34.3908
| -0.2868
| 3
| 0
| 18
| 46.67
|
C=CCNS(=O)(=O)ON=C
|
C=CCNS(=O)(=O)ON=C
| true
|
CCCCC(C)(C)CCC
| 164.186
| 37.7535
| -0.361
| 4
| 1
| 18
| 67.76
|
|
CC1(N)CN(C=O)S1(=O)=O
|
CC1(N)CN(C=O)S1(=O)=O
| true
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCN1
| 164.186
| 34.2822
| -1.5369
| 4
| 1
| 18
| 80.47
|
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