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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCCNCS1(=O)=O
|
CC1NCCNCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CNCCNC1
| 164.23
| 39.2542
| -1.1025
| 4
| 2
| 22
| 58.2
|
CN(C)C(CN)S(N)(=O)=O
|
CN(C)C(CN)S(N)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 167.234
| 39.6366
| -1.8787
| 4
| 2
| 23
| 89.42
|
|
ON=C1OCC2=C1SC=C2
|
ON=C1OCc2ccsc21
| false
|
CCC1CCC2CCCC12
|
N=C1OCc2ccsc21
| 155.178
| 37.4315
| 1.4141
| 4
| 1
| 15
| 41.82
|
CCN1CC(O)CS1(=O)=O
|
CCN1CC(O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.61
|
CN1C(C)=CC=C(Cl)C1=N
|
Cc1ccc(Cl)c(=N)n1C
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 156.616
| 41.0147
| 1.46639
| 2
| 1
| 19
| 28.78
|
CS(=O)(=O)C1=NC(=C)CN1
|
C=C1CNC(S(C)(=O)=O)=N1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1CNC=N1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
CC(=N)N1CCNS1(=O)=O
|
CC(=N)N1CCNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)NCCN1
| 163.202
| 37.0292
| -0.86643
| 3
| 2
| 19
| 73.26
|
ClC1=CN=C2NN=CC2=C1
|
Clc1cnc2[nH]ncc2c1
| false
|
CC1CCC2CCCC2C1
|
c1cnc2[nH]ncc2c1
| 153.572
| 38.8987
| 1.6113
| 2
| 1
| 14
| 41.57
|
CCOCS(=O)(=O)C1CN1
|
CCOCS(=O)(=O)C1CN1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 65.31
|
CC1C(CO)N(C)S1(=O)=O
|
CC1C(CO)N(C)S1(=O)=O
| true
|
CCC1C(C)C(C)(C)C1C
|
O=S1(=O)CCN1
| 165.214
| 37.0186
| -0.989
| 3
| 1
| 21
| 57.61
|
CNN(CC#C)S(C)(=O)=O
|
C#CCN(NC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 162.214
| 39.4425
| -0.9844
| 3
| 1
| 20
| 49.41
|
|
CN(O)S(=O)(=O)C(=C)CN
|
C=C(CN)S(=O)(=O)N(C)O
| false
|
CCC(C)C(C)(C)C(C)C
| 166.202
| 36.6637
| -0.8904
| 4
| 2
| 20
| 83.63
|
|
OC1C2OC1S(=O)(=O)C=C2
|
O=S1(=O)C=CC2OC1C2O
| false
|
CC1C2CCC(C)(C)C1C2
|
O=S1(=O)C=CC2CC1O2
| 162.166
| 32.7276
| -0.9857
| 4
| 1
| 16
| 63.6
|
NC1C=CN2SC(=O)N=C12
|
NC1C=Cn2sc(=O)nc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1nc2n(s1)C=CC2
| 155.182
| 38.6324
| -0.2111
| 5
| 1
| 15
| 60.91
|
COC1CN(N=C1)C(N)=S
|
COC1C=NN(C(N)=S)C1
| false
|
CCC1CCC(C(C)C)C1
|
C1=NNCC1
| 159.214
| 42.7804
| -0.4536
| 3
| 1
| 19
| 50.85
|
CCN1C=C(Cl)C=CC1=N
|
CCn1cc(Cl)ccc1=N
| false
|
CCC1CC(C)CCC1C
|
N=c1cccc[nH]1
| 156.616
| 40.9707
| 1.64087
| 2
| 1
| 19
| 28.78
|
CN1C(=O)NC2=C1N=CS2
|
Cn1c(=O)[nH]c2scnc21
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2ncsc2[nH]1
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC1=CC=C(C=C)S1(=O)=O
|
C=CC1=CC=C(C)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=CC=C1
| 156.206
| 40.9568
| 1.3885
| 2
| 0
| 18
| 34.14
|
CC1CC2=C(N1)NC(=N)S2
|
CC1Cc2sc(=N)[nH]c2N1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1[nH]c2c(s1)CCN2
| 155.226
| 41.3131
| 0.91217
| 3
| 3
| 19
| 51.67
|
NS(=O)(=O)C1CCNCC1
|
NS(=O)(=O)C1CCNCC1
| true
|
CC(C)(C)C1CCCCC1
|
C1CCNCC1
| 164.23
| 38.9989
| -0.9731
| 3
| 2
| 22
| 72.19
|
CC(C=O)C(=C)S(N)(=O)=O
|
C=C(C(C)C=O)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 163.198
| 37.4752
| -0.3764
| 3
| 1
| 19
| 77.23
|
|
CCC(=O)CS(=O)(=O)C=O
|
CCC(=O)CS(=O)(=O)C=O
| true
|
CCC(C)CC(C)(C)CC
| 164.182
| 35.8353
| -0.4295
| 4
| 0
| 18
| 68.28
|
|
CC(=O)C1=CC(=NS1)C#N
|
CC(=O)c1cc(C#N)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 152.178
| 36.8335
| 1.21738
| 4
| 0
| 14
| 53.75
|
NC1CCC2=C1SC(=N)N2
|
N=c1[nH]c2c(s1)C(N)CC2
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2c(s1)CCC2
| 155.226
| 39.7738
| 0.50167
| 3
| 3
| 19
| 65.66
|
CCC1=CSC(=C1)N(C)C
|
CCc1csc(N(C)C)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 155.266
| 48.024
| 2.3765
| 2
| 0
| 23
| 3.24
|
NCCC(NC(N)=S)C#C
|
C#CC(CCN)NC(N)=S
| false
|
CCCC(CC)CC(C)C
| 157.242
| 46.2135
| -0.8298
| 2
| 3
| 21
| 64.07
|
|
O=S1(=O)C2CC2CC2CN12
|
O=S1(=O)C2CC2CC2CN21
| false
|
CC1(C)C2CC2CC2CC21
|
O=S1(=O)C2CC2CC2CN21
| 159.21
| 35.9258
| -0.2074
| 2
| 0
| 19
| 37.15
|
CC1=C2N=NN(O)C2=CS1
|
Cc1scc2c1nnn2O
| false
|
CC1CCC2C(C)CCC12
|
c1scc2[nH]nnc12
| 155.182
| 37.3265
| 1.03852
| 5
| 1
| 15
| 50.94
|
CN=C1SNC(CCO)=N1
|
CN=c1nc(CCO)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 159.214
| 38.7415
| -0.4635
| 4
| 2
| 19
| 61.27
|
CC(O)C1(O)CCS1(=O)=O
|
CC(O)C1(O)CCS1(=O)=O
| true
|
CC(C)C1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 166.198
| 35.0344
| -1.1257
| 4
| 2
| 20
| 74.6
|
CCOC1=NC=C(CO)S1
|
CCOc1ncc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 159.21
| 39.2058
| 1.0341
| 4
| 1
| 19
| 42.35
|
OC1=CSC2=C1CCC2=O
|
O=C1CCc2c(O)csc21
| false
|
CC1CCC2C(C)CCC12
|
O=C1CCc2ccsc21
| 154.19
| 38.6353
| 1.5826
| 3
| 1
| 16
| 37.3
|
N#CC1=C2SC=NN2C=N1
|
N#Cc1ncn2ncsc12
| false
|
CCC1CCC2CCCC12
|
c1nn2cncc2s1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CC1C(C)C1C1=NN=NS1
|
CC1C(C)C1c1nnns1
| false
|
CC1C(C)C1C1CCCC1
|
C1CC1c1nnns1
| 155.226
| 38.773
| 1.3025
| 4
| 0
| 19
| 38.67
|
O=CN1CCC2=C1C=CS2
|
O=CN1CCc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)CCN2
| 153.206
| 41.433
| 1.267
| 2
| 0
| 17
| 20.31
|
CC(C)=C(NC(N)=S)C#C
|
C#CC(NC(N)=S)=C(C)C
| false
|
CCC(CC(C)C)C(C)C
| 154.238
| 47.1281
| 0.7467
| 1
| 2
| 20
| 38.05
|
|
C=CC1=NN=C(S1)C1CO1
|
C=Cc1nnc(C2CO2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1nnc(C2CO2)s1
| 154.194
| 38.693
| 1.2524
| 4
| 0
| 16
| 38.31
|
CC#CC(C)C1=NC=NS1
|
CC#CC(C)c1ncns1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 152.222
| 41.774
| 1.6649
| 3
| 0
| 18
| 25.78
|
CC(NNC(N)=S)=CC=O
|
CC(=CC=O)NNC(N)=S
| false
|
CCCC(C)CCC(C)C
| 159.214
| 42.8778
| -0.5731
| 3
| 3
| 19
| 67.15
|
|
CC1N2CS(=O)(=O)CC12C
|
CC1N2CS(=O)(=O)CC12C
| true
|
CC1C2CC(C)(C)CC12C
|
O=S1(=O)CC2CN2C1
| 161.226
| 38.3598
| -0.1649
| 3
| 0
| 21
| 37.15
|
CNC1=CC2=C(S1)C=NS2
|
CNc1cc2sncc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sncc2s1
| 170.262
| 47.0437
| 2.3995
| 4
| 1
| 16
| 24.92
|
CNC(C#C)C1=CC=CS1
|
C#CC(NC)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 151.234
| 44.9527
| 1.6418
| 2
| 1
| 19
| 12.03
|
N=CNC1=C(SC=C1)C#N
|
N#Cc1sccc1NC=N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 151.194
| 41.4404
| 1.63875
| 3
| 2
| 15
| 59.67
|
CC(O)S(=O)(=O)C=CC=O
|
CC(O)S(=O)(=O)C=CC=O
| true
|
CCCCC(C)(C)C(C)C
| 164.182
| 35.8046
| -0.5479
| 4
| 1
| 18
| 71.44
|
|
ClC1=CC2=NN=CN2C=C1
|
Clc1ccn2cnnc2c1
| false
|
CC1CCC2CCCC2C1
|
c1ccn2cnnc2c1
| 153.572
| 37.997
| 1.3827
| 3
| 0
| 14
| 30.19
|
CNN1C=C(Cl)C=CC1=N
|
CNn1cc(Cl)ccc1=N
| false
|
CCC1CC(C)CCC1C
|
N=c1cccc[nH]1
| 157.604
| 40.5814
| 0.79427
| 3
| 2
| 18
| 40.81
|
CC=C1CNC2=C1SC=N2
|
CC=C1CNc2ncsc21
| false
|
CCC1CCC2CCCC12
|
C=C1CNc2ncsc21
| 152.222
| 44.2547
| 1.9719
| 3
| 1
| 18
| 24.92
|
O=CC1=NC2=C(NC=C2)S1
|
O=Cc1nc2cc[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2[nH]1
| 152.178
| 39.3582
| 1.4369
| 3
| 1
| 14
| 45.75
|
CC(C)=CC1=NC(=O)SN1
|
CC(C)=Cc1nc(=O)s[nH]1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1nc[nH]s1
| 156.21
| 42.0597
| 1.2546
| 3
| 1
| 18
| 45.75
|
O=C1COC2CS(=O)(=O)C12
|
O=C1COC2CS(=O)(=O)C12
| true
|
CC1CCC2CC(C)(C)C12
|
O=C1COC2CS(=O)(=O)C12
| 162.166
| 32.3218
| -1.2487
| 4
| 0
| 16
| 60.44
|
CNC1C(C)COS1(=O)=O
|
CNC1C(C)COS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCCO1
| 165.214
| 36.8835
| -0.472
| 4
| 1
| 21
| 55.4
|
O=S1(=O)CC=C(N1)C1CO1
|
O=S1(=O)CC=C(C2CO2)N1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC=C(C2CO2)N1
| 161.182
| 34.7455
| -0.7979
| 3
| 1
| 17
| 58.7
|
ClC1=CNC(CN2CC2)=C1
|
Clc1c[nH]c(CN2CC2)c1
| false
|
CC1CCC(CC2CC2)C1
|
c1c[nH]c(CN2CC2)c1
| 156.616
| 41.0797
| 1.4837
| 1
| 1
| 19
| 18.8
|
N#CCCNC1=CN=NS1
|
N#CCCNc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 154.198
| 38.6287
| 0.86368
| 5
| 1
| 16
| 61.6
|
CC1=NN(N=C1)S(C)(=O)=O
|
Cc1cnn(S(C)(=O)=O)n1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cn[nH]n1
| 161.186
| 35.0008
| -0.60578
| 5
| 0
| 17
| 64.85
|
C=CC(=C)C1=NSC(=O)N1
|
C=CC(=C)c1nsc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]cns1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
O=S1(=O)OC2CCCC2=C1
|
O=S1(=O)C=C2CCCC2O1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2CCCC2O1
| 160.194
| 35.7268
| 0.7828
| 3
| 0
| 18
| 43.37
|
C=C1COCS(=O)(=O)CO1
|
C=C1COCS(=O)(=O)CO1
| true
|
CC1CCCC(C)(C)CC1
|
C=C1COCS(=O)(=O)CO1
| 164.182
| 34.8308
| -0.1233
| 4
| 0
| 18
| 52.6
|
CC1(C)NCC2=NSC=C12
|
CC1(C)NCc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CNC2
| 154.238
| 41.9797
| 1.4814
| 3
| 1
| 20
| 24.92
|
CC1=CC(O)C2=C1C=NS2
|
CC1=CC(O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
C1=Cc2cnsc2C1
| 153.206
| 40.7248
| 1.5934
| 3
| 1
| 17
| 33.12
|
COC(C#C)C1=NC=NS1
|
C#CC(OC)c1ncns1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 154.194
| 38.492
| 0.8588
| 4
| 0
| 16
| 35.01
|
CC1=NC=C2N1NSC2=O
|
Cc1ncc2c(=O)s[nH]n12
| false
|
CC1CCC2C(C)CCC12
|
O=c1s[nH]n2cncc12
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
OC12CC(C1)C1=C2SN=N1
|
OC12CC(C1)c1nnsc12
| false
|
CC12CC(C1)C1CCCC12
|
C1C2CC1c1snnc12
| 154.194
| 35.7808
| 0.6167
| 4
| 1
| 16
| 46.01
|
O=S1(=O)CCC1NC1CC1
|
O=S1(=O)CCC1NC1CC1
| true
|
CC1(C)CCC1CC1CC1
|
O=S1(=O)CCC1NC1CC1
| 161.226
| 38.3495
| -0.117
| 3
| 1
| 21
| 46.17
|
N#CCCCC1=NC=NS1
|
N#CCCCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 153.21
| 38.46
| 1.38438
| 4
| 0
| 17
| 49.57
|
CC1OC=C(O1)S(C)(=O)=O
|
CC1OC=C(S(C)(=O)=O)O1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=COCO1
| 164.182
| 34.5588
| 0.2227
| 4
| 0
| 18
| 52.6
|
C=CC1=NC2=C(OC=N2)S1
|
C=Cc1nc2ncoc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ncsc2o1
| 152.178
| 39.772
| 1.9273
| 4
| 0
| 14
| 38.92
|
CC1CNC2=C1N=C(N)S2
|
CC1CNc2sc(N)nc21
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2c(s1)NCC2
| 155.226
| 43.4311
| 1.2543
| 4
| 2
| 19
| 50.94
|
N#CC1CN=C2SNC=C12
|
N#CC1CN=C2SNC=C21
| false
|
CCC1CCC2CCCC12
|
C1=C2CCN=C2SN1
| 151.194
| 40.2147
| 0.67358
| 4
| 1
| 15
| 48.18
|
ClC1=CC(=N)ON=C1C=C
|
C=Cc1noc(=N)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
N=c1cccno1
| 156.572
| 37.4587
| 1.45047
| 3
| 1
| 15
| 49.88
|
OS(=O)(=O)C=CCCC=O
|
O=CCCC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 164.182
| 35.9866
| 0.367
| 3
| 1
| 18
| 71.44
|
|
OC12CC1CS(=O)(=O)C=C2
|
O=S1(=O)C=CC2(O)CC2C1
| false
|
CC1(C)CCC2(C)CC2C1
|
O=S1(=O)C=CC2CC2C1
| 160.194
| 35.9836
| -0.3205
| 3
| 1
| 18
| 54.37
|
CCCC=CC1=NSN=C1
|
CCCC=Cc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 154.238
| 43.851
| 2.3514
| 3
| 0
| 20
| 25.78
|
ON=CC1=NSC(C=C)=C1
|
C=Cc1cc(C=NO)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 154.194
| 41.5855
| 1.5942
| 4
| 1
| 16
| 45.48
|
CS(=O)(=O)C1C=CC2OC12
|
CS(=O)(=O)C1C=CC2OC21
| false
|
CC(C)(C)C1CCC2CC21
|
C1=CC2OC2C1
| 160.194
| 36.4328
| -0.2632
| 3
| 0
| 18
| 46.67
|
CC1=C(O)OC2=C1SC=N2
|
Cc1c(O)oc2ncsc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2scnc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CC1N=C(N)S(=O)(=O)C1C
|
CC1N=C(N)S(=O)(=O)C1C
| true
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)C=NCC1
| 162.214
| 39.4662
| -0.4935
| 4
| 1
| 20
| 72.52
|
CCCC(O)CNC(N)=S
|
CCCC(O)CNC(N)=S
| true
|
CCCC(C)CCC(C)C
| 162.258
| 45.7029
| -0.0194
| 2
| 3
| 24
| 58.28
|
|
OCC1=CC2=C(N1)N=CS2
|
OCc1cc2scnc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1cc2scnc2[nH]1
| 154.194
| 39.8935
| 1.1167
| 3
| 2
| 16
| 48.91
|
CC(O)(CS(C)(=O)=O)C#C
|
C#CC(C)(O)CS(C)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 162.21
| 39.1676
| -0.5848
| 3
| 1
| 20
| 54.37
|
|
CC(NC(=S)NN)C1CO1
|
CC(NC(=S)NN)C1CO1
| true
|
CCC(C)CC(C)C1CC1
|
C1CO1
| 161.23
| 42.2588
| -0.8885
| 3
| 3
| 21
| 62.61
|
CC=CC1=NC(=CS1)C#N
|
CC=Cc1nc(C#N)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 150.206
| 41.537
| 2.04788
| 3
| 0
| 16
| 36.68
|
CC1C2OS(=O)(=O)C=CC12
|
CC1C2C=CS(=O)(=O)OC12
| false
|
CC1C2CCC(C)(C)CC12
|
O=S1(=O)C=CC2CC2O1
| 160.194
| 35.5868
| 0.4946
| 3
| 0
| 18
| 43.37
|
COCC1=C(N)C=C(O)S1
|
COCc1sc(O)cc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 159.21
| 41.1092
| 1.1823
| 4
| 2
| 19
| 55.48
|
ONC(=S)NC=CC1CC1
|
ONC(=S)NC=CC1CC1
| true
|
CCC(C)CCCC1CC1
|
C1CC1
| 158.226
| 42.5199
| 0.7634
| 2
| 3
| 20
| 44.29
|
CCC1C(O)C1NC(N)=S
|
CCC1C(O)C1NC(N)=S
| true
|
CCC1C(C)C1CC(C)C
|
C1CC1
| 160.242
| 43.4969
| -0.4111
| 2
| 3
| 22
| 58.28
|
NC(=S)N1C=C(N)C(Cl)=C1
|
NC(=S)n1cc(N)c(Cl)c1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 175.644
| 46.0378
| 0.8154
| 3
| 2
| 16
| 56.97
|
CN(N=C)S(=O)(=O)CCN
|
C=NN(C)S(=O)(=O)CCN
| false
|
CCCC(C)(C)C(C)CC
| 165.218
| 40.1532
| -1.1777
| 4
| 1
| 21
| 75.76
|
|
CC#CC1=C(C)SC(=O)N1
|
CC#Cc1[nH]c(=O)sc1C
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 153.206
| 42.2287
| 1.11622
| 2
| 1
| 17
| 32.86
|
O=S1(=O)NNCC11CCO1
|
O=S1(=O)NNCC12CCO2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)NNCC12CCO2
| 164.186
| 33.3582
| -1.4594
| 4
| 2
| 18
| 67.43
|
CCC1CC2=C(N1)C=NS2
|
CCC1Cc2sncc2N1
| false
|
CCC1CC2CCCC2C1
|
c1nsc2c1NCC2
| 154.238
| 43.5197
| 1.8897
| 3
| 1
| 20
| 24.92
|
CCC(C=C)=CNC(N)=S
|
C=CC(=CNC(N)=S)CC
| false
|
CCC(CC)CCC(C)C
| 156.254
| 48.4921
| 1.2995
| 1
| 2
| 22
| 38.05
|
|
NC1CNC2=C1SC(O)=C2
|
NC1CNc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)CCN2
| 156.21
| 41.4019
| 0.879
| 4
| 3
| 18
| 58.28
|
C=CCC1=CSC=C1C#N
|
C=CCc1cscc1C#N
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 149.218
| 42.935
| 2.34828
| 2
| 0
| 17
| 23.79
|
O=C1NN=CC2=C1N=CS2
|
O=c1[nH]ncc2scnc12
| false
|
CC1CCCC2CCCC12
|
O=c1[nH]ncc2scnc12
| 153.166
| 38.0357
| 0.3796
| 4
| 1
| 13
| 58.64
|
O=CC12OC(C=C1)S2(=O)=O
|
O=CC12C=CC(O1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2C=CC1O2
| 160.15
| 31.7278
| -0.7775
| 4
| 0
| 14
| 60.44
|
CC1CN2C1=C(Cl)C=C2O
|
CC1Cn2c(O)cc(Cl)c21
| false
|
CC1CC(C)C2C(C)CC12
|
c1cc2n(c1)CC2
| 157.6
| 39.5218
| 1.9642
| 2
| 1
| 18
| 25.16
|
O=C1NS(=O)(=O)N2CCC12
|
O=C1NS(=O)(=O)N2CCC12
| true
|
CC1CC(C)(C)C2CCC12
|
O=C1NS(=O)(=O)N2CCC12
| 162.17
| 32.1735
| -1.5647
| 3
| 1
| 16
| 66.48
|
CC(C)=C1OS(=O)(=O)C=C1
|
CC(C)=C1C=CS(=O)(=O)O1
| false
|
CC(C)C1CCC(C)(C)C1
|
C=C1C=CS(=O)(=O)O1
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CC(CNN=C)S(O)(=O)=O
|
C=NNCC(C)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 166.202
| 38.5623
| -0.5321
| 4
| 2
| 20
| 78.76
|
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