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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)C1CC2=NSC=C12
|
CC(N)C1Cc2nscc21
| false
|
CC(C)C1CC2CCCC21
|
c1snc2c1CC2
| 154.238
| 42.2084
| 1.13
| 3
| 1
| 20
| 38.91
|
CC(C)CN1C=CSC1=O
|
CC(C)Cn1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 157.238
| 43.417
| 1.5658
| 3
| 0
| 21
| 22
|
NN1CC(OS1(=O)=O)C=C
|
C=CC1CN(N)S(=O)(=O)O1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)NCCO1
| 164.186
| 34.8832
| -1.0083
| 4
| 1
| 18
| 72.63
|
CCC1=C(CO)C(=N)SN1
|
CCc1[nH]sc(=N)c1CO
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH]s1
| 158.226
| 39.8252
| 0.61037
| 3
| 3
| 20
| 59.87
|
CC1C=CCC2=C1SC=C2
|
CC1C=CCc2ccsc21
| false
|
CC1CCCC2CCCC12
|
C1=CCc2sccc2C1
| 150.246
| 45.578
| 2.9639
| 1
| 0
| 20
| 0
|
OC1C(=C)OS(=O)(=O)C1=C
|
C=C1OS(=O)(=O)C(=C)C1O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CC(=C)S(=O)(=O)O1
| 162.166
| 34.2916
| -0.2653
| 4
| 1
| 16
| 63.6
|
CC(C1NC1C)S(O)(=O)=O
|
CC1NC1C(C)S(=O)(=O)O
| false
|
CC1CC1C(C)C(C)(C)C
|
C1CN1
| 165.214
| 37.3963
| -0.377
| 3
| 2
| 21
| 76.31
|
CCS(=O)(=O)OCCC=O
|
CCS(=O)(=O)OCCC=O
| true
|
CCCCCC(C)(C)CC
| 166.198
| 36.0938
| -0.0583
| 4
| 0
| 20
| 60.44
|
|
CCC1=CS(=O)(=O)C(=C)O1
|
C=C1OC(CC)=CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1OC=CS1(=O)=O
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CCCC(C=O)S(N)(=O)=O
|
CCCC(C=O)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.214
| 37.8672
| -0.3575
| 3
| 1
| 21
| 77.23
|
|
NCC(=C)C1=CSN=C1N
|
C=C(CN)c1csnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.226
| 44.6148
| 0.6972
| 4
| 2
| 19
| 64.93
|
CCC1CN(C)NC(=S)N1
|
CCC1CN(C)NC(=S)N1
| true
|
CCC1CC(C)CC(C)C1
|
S=C1NCCNN1
| 159.258
| 45.5784
| 0.0895
| 2
| 2
| 23
| 27.3
|
NC1=C(SC=C1)C(=O)C#N
|
N#CC(=O)c1sccc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 152.178
| 38.6749
| 1.03658
| 4
| 1
| 14
| 66.88
|
CNC1=NSC(N)=C1CO
|
CNc1nsc(N)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 159.214
| 41.9959
| 0.2593
| 5
| 3
| 19
| 71.17
|
NS(=O)(=O)C1=CC=CCC1
|
NS(=O)(=O)C1=CC=CCC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CCCC=C1
| 159.21
| 39.5642
| 0.5088
| 2
| 1
| 19
| 60.16
|
CC(C=C)C1=C(O)SN=C1
|
C=CC(C)c1cnsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.222
| 42.3908
| 2.1382
| 3
| 1
| 19
| 33.12
|
OC1CCNC2=NSC=C12
|
OC1CCNc2nscc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1CCCN2
| 156.21
| 40.1805
| 0.9921
| 4
| 2
| 18
| 45.15
|
NC(=S)NCCOCC=C
|
C=CCOCCNC(N)=S
| false
|
CCCCCCCC(C)C
| 160.242
| 45.8041
| 0.0222
| 2
| 2
| 22
| 47.28
|
|
CNC1=C(OC=C)SC=N1
|
C=COc1scnc1NC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 156.21
| 42.4857
| 1.7071
| 4
| 1
| 18
| 34.15
|
C1CC(C1)OC1=NSN=C1
|
c1nsnc1OC1CCC1
| false
|
C1CCC(CC2CCC2)C1
|
c1nsnc1OC1CCC1
| 156.21
| 38.176
| 1.4694
| 4
| 0
| 18
| 35.01
|
OC1=CC=C(S1)C1(O)CC1
|
Oc1ccc(C2(O)CC2)s1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1csc(C2CC2)c1
| 156.206
| 39.1146
| 1.4351
| 3
| 2
| 18
| 40.46
|
COC1CS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)CC1OC
| false
|
CCC1CC(C)(C)CC1C
|
C=C1CCS(=O)(=O)C1
| 162.21
| 38.5908
| -0.014
| 3
| 0
| 20
| 43.37
|
CC1=NSN=C1C#CC#N
|
Cc1nsnc1C#CC#N
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 149.178
| 37.137
| 0.7216
| 4
| 0
| 13
| 49.57
|
CNCC(=O)C1=CSC=N1
|
CNCC(=O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 156.21
| 40.3712
| 0.5452
| 4
| 1
| 18
| 41.99
|
CCC(=O)C1=NC(N)=CS1
|
CCC(=O)c1nc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 156.21
| 41.1479
| 1.318
| 4
| 1
| 18
| 55.98
|
CCCC1C(C)CS1(=O)=O
|
CCCC1C(C)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
CC=CS(=O)(=O)C=C(C)C
|
CC=CS(=O)(=O)C=C(C)C
| true
|
CCCC(C)(C)CC(C)C
| 160.238
| 43.1648
| 1.8585
| 2
| 0
| 22
| 34.14
|
|
CC12CN1CCOS2(=O)=O
|
CC12CN1CCOS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)OCCN2CC21
| 163.198
| 34.8498
| -0.6218
| 4
| 0
| 19
| 46.38
|
CC(O)C1=CSC=C1C=O
|
CC(O)c1cscc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.206
| 40.3403
| 1.6139
| 3
| 1
| 18
| 37.3
|
CNC1CCS(=O)(=O)C1C
|
CNC1CCS(=O)(=O)C1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCC1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 46.17
|
NC1CC1C1=NSC=C1O
|
NC1CC1c1nscc1O
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CC2)ns1
| 156.21
| 39.1122
| 0.6633
| 4
| 2
| 18
| 59.14
|
CC1(CS(C)(=O)=O)CCO1
|
CC1(CS(C)(=O)=O)CCO1
| true
|
CC(C)(C)CC1(C)CCC1
|
C1COC1
| 164.226
| 38.6848
| 0.21
| 3
| 0
| 22
| 43.37
|
CC1(N)CNC2=NSC=C12
|
CC1(N)CNc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCN2
| 155.226
| 42.1431
| 0.7425
| 4
| 2
| 19
| 50.94
|
ClC1=CNC2=C1C(=O)NC2
|
O=C1NCc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
O=C1NCc2[nH]ccc21
| 156.572
| 36.9729
| 0.9115
| 1
| 2
| 15
| 44.89
|
NS(=O)(=O)NCC1CCN1
|
NS(=O)(=O)NCC1CCN1
| true
|
CC(C)(C)CCC1CCC1
|
C1CNC1
| 165.218
| 37.5176
| -1.8586
| 3
| 3
| 21
| 84.22
|
CCS(=O)(=O)C(OC)=CN
|
CCS(=O)(=O)C(=CN)OC
| false
|
CCC(CC)C(C)(C)CC
| 165.214
| 38.7402
| -0.1749
| 4
| 1
| 21
| 69.39
|
|
CC(C)(CC#N)S(O)(=O)=O
|
CC(C)(CC#N)S(=O)(=O)O
| false
|
CCCC(C)(C)C(C)(C)C
| 163.198
| 35.8576
| 0.56648
| 3
| 1
| 19
| 78.16
|
|
CCN1SC(C=C1)=NN=C
|
C=NN=c1ccn(CC)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 155.226
| 43.095
| 1.0858
| 4
| 0
| 19
| 29.65
|
NCC1=C(SC=C1)C1CO1
|
NCc1ccsc1C1CO1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CO2)c1
| 155.222
| 40.9034
| 1.2781
| 3
| 1
| 19
| 38.55
|
CC1(C)CC2=C(O1)SC=N2
|
CC1(C)Cc2ncsc2O1
| false
|
CC1(C)CC2CCCC2C1
|
c1nc2c(s1)OCC2
| 155.222
| 40.525
| 1.8566
| 3
| 0
| 19
| 22.12
|
NC(=S)N(CC#C)N1CC1
|
C#CCN(C(N)=S)N1CC1
| false
|
CCCC(C(C)C)C1CC1
|
C1CN1
| 155.226
| 43.8974
| -0.6042
| 2
| 1
| 19
| 32.27
|
CC(C)C1=C(SC=C1)C=C
|
C=Cc1sccc1C(C)C
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 152.262
| 48.499
| 3.5145
| 1
| 0
| 22
| 0
|
NC1CCOC2=C1SN=N2
|
NC1CCOc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1COc2nnsc2C1
| 157.198
| 36.9494
| 0.3204
| 5
| 1
| 17
| 61.03
|
NN1C(=O)NC2=C1C=CS2
|
Nn1c(=O)[nH]c2sccc21
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2ccsc2[nH]1
| 155.182
| 40.5861
| 0.1049
| 4
| 2
| 15
| 63.81
|
CC1=NC(O)=C2SN=CN12
|
Cc1nc(O)c2sncn12
| false
|
CC1CC(C)C2CCCC12
|
c1ncn2cnsc12
| 155.182
| 37.2658
| 0.80482
| 5
| 1
| 15
| 50.42
|
O=CC1=CSC2=C1SN=C2
|
O=Cc1csc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2s1
| 169.23
| 42.8845
| 2.1703
| 4
| 0
| 13
| 29.96
|
N=CN1SC(=O)C(=C1)C#C
|
C#Cc1cn(C=N)sc1=O
| false
|
CCC1CC(C)C(CC)C1
|
O=c1cc[nH]s1
| 152.178
| 40.6957
| 0.34627
| 4
| 1
| 14
| 45.85
|
C#CC1=CNC2=C1C=CS2
|
C#Cc1c[nH]c2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsc2[nH]1
| 147.202
| 44.1107
| 2.2107
| 1
| 1
| 15
| 15.79
|
CN1CC(O)C2=CSN=C12
|
CN1CC(O)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
c1snc2c1CCN2
| 156.21
| 40.3438
| 0.6263
| 4
| 1
| 18
| 36.36
|
N=C1NC=C(CCC=O)S1
|
N=c1[nH]cc(CCC=O)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 156.21
| 38.9094
| 0.68717
| 3
| 2
| 18
| 56.71
|
CN1CC2CC2CNC1=S
|
CN1CC2CC2CNC1=S
| true
|
CC1CCC2CC2CC1C
|
S=C1NCC2CC2CN1
| 156.254
| 44.8277
| 0.4424
| 1
| 1
| 22
| 15.27
|
O=CC1=C2C=COC2=CS1
|
O=Cc1scc2occc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cscc2o1
| 152.174
| 39.4785
| 2.3068
| 3
| 0
| 14
| 30.21
|
O=CC1CC1C1=NSC=N1
|
O=CC1CC1c1ncsn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(C2CC2)ns1
| 154.194
| 36.821
| 0.8405
| 4
| 0
| 16
| 42.85
|
CN(C)C1(CC1)S(O)(=O)=O
|
CN(C)C1(S(=O)(=O)O)CC1
| false
|
CC(C)C1(C(C)(C)C)CC1
|
C1CC1
| 165.214
| 37.2006
| -0.0741
| 3
| 1
| 21
| 57.61
|
CC1OC(=C)S(=O)(=O)C1C
|
C=C1OC(C)C(C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1OCCS1(=O)=O
| 162.21
| 38.0688
| 0.6796
| 3
| 0
| 20
| 43.37
|
C=CC1COS(=O)(=O)NN1
|
C=CC1COS(=O)(=O)NN1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)NNCCO1
| 164.186
| 35.1282
| -1.0898
| 4
| 2
| 18
| 67.43
|
CCC1=C(N)C(SN1)=NC
|
CCc1[nH]sc(=NC)c1N
| false
|
CCC1CCC(CC)C1C
|
N=c1cc[nH]s1
| 157.242
| 43.9471
| 0.7513
| 3
| 2
| 21
| 54.17
|
CN1C2CCC(C2)S1(=O)=O
|
CN1C2CCC(C2)S1(=O)=O
| true
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)NC2CCC1C2
| 161.226
| 38.1098
| 0.1827
| 2
| 0
| 21
| 37.38
|
CNC1=C(SC=C1)C=CO
|
CNc1ccsc1C=CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 155.222
| 45.5285
| 2.3185
| 3
| 2
| 19
| 32.26
|
CC(C=O)=CC1=NSC=C1
|
CC(C=O)=Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 153.206
| 41.829
| 1.7453
| 3
| 0
| 17
| 29.96
|
CN=C1NCC2=CSC=C12
|
CN=C1NCc2cscc21
| false
|
CCC1CCC2CCCC12
|
N=C1NCc2cscc21
| 152.222
| 43.6197
| 1.2277
| 2
| 1
| 18
| 24.39
|
C1OC11C=CC2=CSC=C12
|
C1=CC2(CO2)c2cscc21
| false
|
C1CC2CCC3(CC3)C2C1
|
C1=CC2(CO2)c2cscc21
| 150.202
| 40.983
| 2.0004
| 2
| 0
| 16
| 12.53
|
CC#CC(C=O)S(C)(=O)=O
|
CC#CC(C=O)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 160.194
| 38.1458
| -0.3782
| 3
| 0
| 18
| 51.21
|
|
NN(C(N)=S)C(=O)CC#C
|
C#CCC(=O)N(N)C(N)=S
| false
|
CCCC(C)C(C)C(C)C
| 157.198
| 41.2688
| -1.0444
| 3
| 2
| 17
| 72.35
|
|
CN1C(=N)SN=C1CC=O
|
Cn1c(CC=O)nsc1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]cns1
| 157.198
| 36.7077
| -0.29753
| 5
| 1
| 17
| 58.74
|
OC1=CC(Cl)=CC(=N)N=C1
|
N=c1cc(Cl)cc(O)cn1
| false
|
CC1CCC(C)CC(C)C1
|
N=c1cccccn1
| 156.572
| 36.7665
| 0.92007
| 3
| 2
| 15
| 56.97
|
CCC1=C(NC)C(N)=CS1
|
CCc1scc(N)c1NC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.254
| 47.6561
| 1.9344
| 3
| 2
| 22
| 38.05
|
C=CC1C2CC1NC(=S)N2
|
C=CC1C2CC1NC(=S)N2
| true
|
CCC1C2CC(C)CC1C2
|
S=C1NC2CC(C2)N1
| 154.238
| 44.7494
| 0.4072
| 1
| 2
| 20
| 24.06
|
CC1(O)CNCCS1(=O)=O
|
CC1(O)CNCCS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CCNCC1
| 165.214
| 37.2803
| -1.2871
| 4
| 2
| 21
| 66.4
|
S=C1NCC2=CCN=C2N1
|
S=C1NCC2=CCN=C2N1
| true
|
CC1CCC2CCCC2C1
|
S=C1NCC2=CCN=C2N1
| 153.21
| 44.1214
| -0.1974
| 2
| 2
| 17
| 36.42
|
OC1C(=O)CC2=CSN=C12
|
O=C1Cc2csnc2C1O
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2csnc2C1
| 155.178
| 35.7848
| 0.3017
| 4
| 1
| 15
| 50.19
|
S=C1NC=CC2CC=CN12
|
S=C1NC=CC2CC=CN12
| true
|
CC1CCCC2CCCC12
|
S=C1NC=CC2CC=CN12
| 152.222
| 44.2577
| 0.9762
| 1
| 1
| 18
| 15.27
|
CN1CC1C1=CNSC1=O
|
CN1CC1c1c[nH]sc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1s[nH]cc1C1CN1
| 156.21
| 40.3107
| 0.4229
| 3
| 1
| 18
| 35.87
|
O=S1(=O)OCCC=NN=C1
|
O=S1(=O)C=NN=CCCO1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=NN=CCCO1
| 162.17
| 36.4728
| -0.2494
| 5
| 0
| 16
| 68.09
|
NC(=S)N(O)C(C#C)C#C
|
C#CC(C#C)N(O)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 154.194
| 41.8649
| -0.4438
| 2
| 2
| 16
| 49.49
|
|
CN1C=CC(CO)NC1=S
|
CN1C=CC(CO)NC1=S
| true
|
CCC1CCC(C)C(C)C1
|
S=C1NC=CCN1
| 158.226
| 43.5105
| -0.3191
| 2
| 2
| 20
| 35.5
|
CCC1=NN=C(OC=C)S1
|
C=COc1nnc(CC)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 156.21
| 40.112
| 1.6228
| 4
| 0
| 18
| 35.01
|
S=C1NCC2=CCCCN12
|
S=C1NCC2=CCCCN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=CCCCN12
| 154.238
| 44.6237
| 0.8542
| 1
| 1
| 20
| 15.27
|
CC1=C2CC(C=O)C2=CS1
|
Cc1scc2c1CC2C=O
| false
|
CCC1CC2C(C)CCC12
|
c1scc2c1CC2
| 152.218
| 41.565
| 1.89512
| 2
| 0
| 18
| 17.07
|
CCS(=O)(=O)C(C)COC
|
CCS(=O)(=O)C(C)COC
| true
|
CCCC(C)C(C)(C)CC
| 166.242
| 40.7988
| 0.456
| 3
| 0
| 24
| 43.37
|
|
CNC(=O)C1=C(O)C=CS1
|
CNC(=O)c1sccc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 157.194
| 39.374
| 0.8133
| 3
| 2
| 17
| 49.33
|
CN(C)C1=NC(C=O)=CS1
|
CN(C)c1nc(C=O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.21
| 41.8285
| 1.0216
| 4
| 0
| 18
| 33.2
|
CN(C)N1CCOS1(=O)=O
|
CN(C)N1CCOS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)NCCO1
| 166.202
| 35.2648
| -0.96
| 4
| 0
| 20
| 49.85
|
CC1CNS(=O)(=O)N1C=N
|
CC1CNS(=O)(=O)N1C=N
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)NCCN1
| 163.202
| 37.0072
| -0.86803
| 3
| 2
| 19
| 73.26
|
CC1=C(C=CO)C(Cl)=CS1
|
Cc1scc(Cl)c1C=CO
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 174.652
| 45.7288
| 3.23862
| 2
| 1
| 17
| 20.23
|
CCNCC1=NSC(C)=N1
|
CCNCc1nsc(C)n1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 157.242
| 42.0267
| 0.95602
| 4
| 1
| 21
| 37.81
|
CC1=C(C=O)C=C(S1)C=C
|
C=Cc1cc(C=O)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 152.218
| 44.5345
| 2.51202
| 2
| 0
| 18
| 17.07
|
CNC1=COC(C#C)=C1Cl
|
C#Cc1occ(NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 155.584
| 41.1997
| 1.956
| 2
| 1
| 16
| 25.17
|
CNCC(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)CNC
| false
|
CCCC(C)C(C)(C)CC
| 163.242
| 42.5055
| 0.1526
| 3
| 1
| 23
| 46.17
|
|
CC(CC=O)=CS(O)(=O)=O
|
CC(=CS(=O)(=O)O)CC=O
| false
|
CCCC(C)CC(C)(C)C
| 164.182
| 35.9866
| 0.367
| 3
| 1
| 18
| 71.44
|
|
CC1=COC2=C1NC(=O)S2
|
Cc1coc2sc(=O)[nH]c12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2ccoc2s1
| 155.178
| 39.4487
| 1.49102
| 3
| 1
| 15
| 46
|
CC(=CC#C)C1=CSC=N1
|
C#CC=C(C)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 149.218
| 44.598
| 2.1796
| 2
| 0
| 17
| 12.89
|
C#CC1=C2OC=NC2=NS1
|
C#Cc1snc2ncoc12
| false
|
CCC1CCC2CCCC12
|
c1nc2nscc2o1
| 150.162
| 37.616
| 1.2656
| 4
| 0
| 12
| 38.92
|
CON1C=NC2=C1SC=C2
|
COn1cnc2ccsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2ccsc2[nH]1
| 154.194
| 40.114
| 1.1562
| 4
| 0
| 16
| 27.05
|
O=C1C=CC2C1OS2(=O)=O
|
O=C1C=CC2C1OS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=C1C=CC2C1OS2(=O)=O
| 160.15
| 31.7278
| -0.7775
| 4
| 0
| 14
| 60.44
|
NC1CCC2=C1C(N)=NS2
|
Nc1nsc2c1C(N)CC2
| false
|
CC1CCC2CCC(C)C12
|
c1nsc2c1CCC2
| 155.226
| 41.7758
| 0.6713
| 4
| 2
| 19
| 64.93
|
NCC1=CC(=NS1)N1CC1
|
NCc1cc(N2CC2)ns1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(N2CC2)ns1
| 155.226
| 42.2184
| 0.4218
| 4
| 1
| 19
| 41.92
|
CC#CC(C)(O)S(C)(=O)=O
|
CC#CC(C)(O)S(C)(=O)=O
| true
|
CCCC(C)(C)C(C)(C)C
| 162.21
| 38.9176
| -0.2372
| 3
| 1
| 20
| 54.37
|
|
CC(C=O)S(=O)(=O)N1CC1
|
CC(C=O)S(=O)(=O)N1CC1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.198
| 36.0188
| -0.7808
| 3
| 0
| 19
| 54.22
|
CNC1=C(SC(O)=C1)C#C
|
C#Cc1sc(O)cc1NC
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 153.206
| 43.4655
| 1.4767
| 3
| 2
| 17
| 32.26
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.