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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CONC(=S)NC=CC#C
|
C#CC=CNC(=S)NOC
| false
|
CCCCCC(C)CCC
| 156.21
| 43.8514
| 0.1588
| 2
| 2
| 18
| 33.29
|
|
CC1CC(N1)S(=O)(=O)C#N
|
CC1CC(S(=O)(=O)C#N)N1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1CNC1
| 160.198
| 35.5355
| -0.40982
| 4
| 1
| 18
| 69.96
|
CCS(=O)(=O)C(=CN)C#C
|
C#CC(=CN)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 159.21
| 40.5642
| -0.1456
| 3
| 1
| 19
| 60.16
|
|
OCS(=O)(=O)C1CCC1O
|
O=S(=O)(CO)C1CCC1O
| false
|
CCC(C)(C)C1CCC1C
|
C1CCC1
| 166.198
| 35.0344
| -1.1257
| 4
| 2
| 20
| 74.6
|
NN=CC1=C2CNC2=CS1
|
NN=Cc1scc2c1CN2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 153.21
| 43.4271
| 0.9662
| 4
| 2
| 17
| 50.41
|
CC1=C(SN=N1)C=CC#N
|
Cc1nnsc1C=CC#N
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 151.194
| 39.293
| 1.3833
| 4
| 0
| 15
| 49.57
|
CC1=CS(=O)(=O)C=C1C#C
|
C#CC1=CS(=O)(=O)C=C1C
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=C1
| 154.19
| 39.5928
| 0.8357
| 2
| 0
| 16
| 34.14
|
CCOC=CCS(N)(=O)=O
|
CCOC=CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 165.214
| 38.7402
| -0.1749
| 3
| 1
| 21
| 69.39
|
|
CC1=CCN(O)C(=S)N1N
|
CC1=CCN(O)C(=S)N1N
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NC=CCN1
| 159.214
| 40.8739
| 0.0556
| 3
| 2
| 19
| 52.73
|
O=S1(=O)CN2CC(C2)NN1
|
O=S1(=O)CN2CC(C2)NN1
| true
|
CC1(C)CCC2CC(C2)C1
|
O=S1(=O)CN2CC(C2)NN1
| 163.202
| 35.4192
| -1.9343
| 4
| 2
| 19
| 61.44
|
CC(=O)C1=NC=CS1(=O)=O
|
CC(=O)C1=NC=CS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)C=CN=C1
| 159.166
| 36.1758
| -0.1265
| 4
| 0
| 15
| 63.57
|
C=C(C=O)S(=O)(=O)N1CC1
|
C=C(C=O)S(=O)(=O)N1CC1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.22
|
CC1=CS(=O)(=O)NC(=C)O1
|
C=C1NS(=O)(=O)C=C(C)O1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1NS(=O)(=O)C=CO1
| 161.182
| 36.0375
| 0.2685
| 3
| 1
| 17
| 55.4
|
OC1CNS(=O)(=O)CC=C1
|
O=S1(=O)CC=CC(O)CN1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CC=CCCN1
| 163.198
| 36.9363
| -1.1635
| 3
| 2
| 19
| 66.4
|
NC1=CN=C(C=O)C(Cl)=C1
|
Nc1cnc(C=O)c(Cl)c1
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 156.572
| 39.0469
| 1.1297
| 3
| 1
| 15
| 55.98
|
CC(O)C1=NSC(C)=C1C
|
Cc1snc(C(C)O)c1C
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 157.238
| 42.2218
| 1.81324
| 3
| 1
| 21
| 33.12
|
CON=CC1=CNC(=N)S1
|
CON=Cc1c[nH]c(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 157.198
| 39.1274
| 0.53597
| 4
| 2
| 17
| 61.23
|
CC1OCC2=C(N)SC=C12
|
CC1OCc2c1csc2N
| false
|
CC1CCC2C(C)CCC12
|
c1scc2c1COC2
| 155.222
| 41.9354
| 1.9215
| 3
| 1
| 19
| 35.25
|
CC(O)(CS(C)(=O)=O)C=C
|
C=CC(C)(O)CS(C)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 164.226
| 40.5316
| -0.032
| 3
| 1
| 22
| 54.37
|
|
O=S(=O)(C#C)C1=CSC=C1
|
C#CS(=O)(=O)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 172.23
| 40.3378
| 1.1125
| 3
| 0
| 14
| 34.14
|
COC1=C2SC=NC2=CN1
|
COc1[nH]cc2ncsc12
| false
|
CCC1CCC2CCCC12
|
c1nc2c[nH]cc2s1
| 154.194
| 40.5227
| 1.633
| 3
| 1
| 16
| 37.91
|
CS(=O)(=O)C1CNC1CO
|
CS(=O)(=O)C1CNC1CO
| true
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 165.214
| 37.5083
| -1.6363
| 4
| 2
| 21
| 66.4
|
CC(C)OC1=C(Cl)C=NS1
|
CC(C)Oc1sncc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 177.656
| 42.888
| 2.5837
| 3
| 0
| 18
| 22.12
|
O=S1(=O)NCC2=CC=CN12
|
O=S1(=O)NCc2cccn21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCc2cccn21
| 158.182
| 35.5895
| -0.3158
| 3
| 1
| 16
| 51.1
|
OCC1=C(C#C)C(Cl)=CN1
|
C#Cc1c(Cl)c[nH]c1CO
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 155.584
| 39.6605
| 1.1417
| 1
| 2
| 16
| 36.02
|
C=C1C=CNC(=S)NC1=N
|
C=C1C=CNC(=S)NC1=N
| true
|
CC1CCCC(C)C(C)C1
|
C=C1C=CNC(=S)NC1=N
| 153.21
| 44.8761
| 0.51127
| 2
| 3
| 17
| 47.91
|
O=S(=O)(NC=CC#N)C#C
|
C#CS(=O)(=O)NC=CC#N
| false
|
CCCCCC(C)(C)CC
| 156.166
| 35.6415
| -0.46622
| 3
| 1
| 14
| 69.96
|
|
O=S1(=O)CC(N1)C1CCC1
|
O=S1(=O)CC(C2CCC2)N1
| false
|
CC1(C)CC(C2CCC2)C1
|
O=S1(=O)CC(C2CCC2)N1
| 161.226
| 38.0515
| 0.0881
| 2
| 1
| 21
| 46.17
|
CCC1C(C)S(=O)(=O)N1C
|
CCC1C(C)S(=O)(=O)N1C
| true
|
CCC1C(C)C(C)(C)C1C
|
O=S1(=O)CCN1
| 163.242
| 40.2238
| 0.4287
| 2
| 0
| 23
| 37.38
|
CCC1=CSC(C)=C1CC
|
CCc1csc(C)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.278
| 47.812
| 3.18132
| 1
| 0
| 24
| 0
|
CC(C)C1OC1S(C)(=O)=O
|
CC(C)C1OC1S(C)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CO1
| 164.226
| 38.3428
| 0.4119
| 3
| 0
| 22
| 46.67
|
NCCC1=NSC=C1CO
|
NCCc1nscc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 158.226
| 40.7952
| 0.1366
| 4
| 2
| 20
| 59.14
|
NC1CNCCOS1(=O)=O
|
NC1CNCCOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCNCCO1
| 166.202
| 35.7169
| -1.7792
| 5
| 2
| 20
| 81.42
|
OCCNN1C=CSC1=N
|
N=c1sccn1NCCO
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 159.214
| 39.4772
| -0.43513
| 5
| 3
| 19
| 61.04
|
CCC(=C)C(O)S(O)(=O)=O
|
C=C(CC)C(O)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 166.198
| 36.9864
| 0.1588
| 3
| 2
| 20
| 74.6
|
|
CC(=N)NC(=S)NC(C)=O
|
CC(=N)NC(=S)NC(C)=O
| true
|
CC(C)CC(C)CC(C)C
| 159.214
| 42.9511
| -0.00583
| 3
| 3
| 19
| 64.98
|
|
N=C1C=CN2SC=CC2=N1
|
N=c1ccn2sccc2n1
| false
|
CC1CCC2CCCC2C1
|
N=c1ccn2sccc2n1
| 151.194
| 38.9237
| 0.87527
| 4
| 1
| 15
| 41.15
|
CCC1CCNNC(=S)N1
|
CCC1CCNNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NCCCNN1
| 159.258
| 45.5681
| 0.1374
| 2
| 3
| 23
| 36.09
|
CC(C)(CN)NS(C)(=O)=O
|
CC(C)(CN)NS(C)(=O)=O
| true
|
CCC(C)(C)CC(C)(C)C
| 166.246
| 41.1129
| -0.7271
| 3
| 2
| 24
| 72.19
|
|
NC1=NSC=C1CC1CN1
|
Nc1nscc1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
c1nscc1CC1CN1
| 155.226
| 42.0211
| 0.2396
| 4
| 2
| 19
| 60.85
|
CC1=NC(C)=C(CCO)S1
|
Cc1nc(C)c(CCO)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 157.238
| 42.3778
| 1.29474
| 3
| 1
| 21
| 33.12
|
CN(C)C1=C(C)C(O)=CS1
|
Cc1c(O)csc1N(C)C
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.238
| 45.0478
| 1.82812
| 3
| 1
| 21
| 23.47
|
NC1CC1C1CNS1(=O)=O
|
NC1CC1C1CNS1(=O)=O
| true
|
CC1CC1C1CCC1(C)C
|
O=S1(=O)NCC1C1CC1
| 162.214
| 36.7929
| -1.3648
| 3
| 2
| 20
| 72.19
|
CN1NCC(NC1=S)C#N
|
CN1NCC(C#N)NC1=S
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCNN1
| 156.214
| 40.9004
| -0.79692
| 3
| 2
| 18
| 51.09
|
CC(O)C1OCCS1(=O)=O
|
CC(O)C1OCCS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCOC1
| 166.198
| 35.2076
| -0.8617
| 4
| 1
| 20
| 63.6
|
CCC1(CNC(N)=S)CN1
|
CCC1(CNC(N)=S)CN1
| true
|
CCC1(CCC(C)C)CC1
|
C1CN1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 59.99
|
CC(C#CC#N)S(N)(=O)=O
|
CC(C#CC#N)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 158.182
| 35.9582
| -0.80962
| 3
| 1
| 16
| 83.95
|
|
CCC1=NC(CC)=C(N)S1
|
CCc1nc(CC)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.254
| 45.2824
| 1.8501
| 3
| 1
| 22
| 38.91
|
CC1(C)C(O)S(=O)(=O)C1O
|
CC1(C)C(O)S(=O)(=O)C1O
| true
|
CC1C(C)(C)C(C)C1(C)C
|
O=S1(=O)CCC1
| 166.198
| 34.7144
| -0.9222
| 4
| 2
| 20
| 74.6
|
CON=C1CCS(=O)(=O)C1
|
CON=C1CCS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
N=C1CCS(=O)(=O)C1
| 163.198
| 37.7148
| -0.1927
| 4
| 0
| 19
| 55.73
|
CC1NC2=C(SN=C12)C#C
|
C#Cc1snc2c1NC2C
| false
|
CCC1CCC2C(C)CC12
|
c1snc2c1NC2
| 150.206
| 42.0867
| 1.6109
| 3
| 1
| 16
| 24.92
|
CC1CC11CNC(=S)NC1
|
CC1CC12CNC(=S)NC2
| false
|
CC1CCC2(CC1)CC2C
|
S=C1NCC2(CC2)CN1
| 156.254
| 44.8174
| 0.4903
| 1
| 2
| 22
| 24.06
|
COC=CC1=CC(Cl)=CS1
|
COC=Cc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 174.652
| 45.372
| 3.0186
| 2
| 0
| 17
| 9.23
|
CCC#CCOS(C)(=O)=O
|
CCC#CCOS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 162.21
| 38.8628
| 0.376
| 3
| 0
| 20
| 43.37
|
|
CC1=C(Cl)C(C=NN1)=NO
|
Cc1[nH]ncc(=NO)c1Cl
| false
|
CCC1CCCC(C)C1C
|
N=c1cc[nH]nc1
| 159.576
| 35.6842
| 0.66142
| 3
| 2
| 16
| 61.27
|
OC1=C2C(=C)C=CC2=CS1
|
C=C1C=Cc2csc(O)c21
| false
|
CC1CCC2CCC(C)C12
|
C=C1C=Cc2cscc21
| 150.202
| 44.0518
| 2.4937
| 2
| 1
| 16
| 20.23
|
NC(=O)CC1=C(N)SC=C1
|
NC(=O)Cc1ccsc1N
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.21
| 41.6298
| 0.3581
| 3
| 2
| 18
| 69.11
|
CC1CC2=C(SC=N2)C1C
|
CC1Cc2ncsc2C1C
| false
|
CC1CC2CCCC2C1C
|
c1nc2c(s1)CCC2
| 153.25
| 43.397
| 2.4388
| 2
| 0
| 21
| 12.89
|
CC(C)CC(C)S(O)(=O)=O
|
CC(C)CC(C)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 166.242
| 40.4656
| 1.3088
| 2
| 1
| 24
| 54.37
|
|
CC1(C)COCS(=O)(=O)O1
|
CC1(C)COCS(=O)(=O)O1
| true
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)COCCO1
| 166.198
| 34.9028
| 0.0991
| 4
| 0
| 20
| 52.6
|
CC=CC1=CC(C)=C(C)S1
|
CC=Cc1cc(C)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 152.262
| 48.501
| 3.39804
| 1
| 0
| 22
| 0
|
C=NN(C=O)C1=CSC=C1
|
C=NN(C=O)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 154.194
| 42.411
| 1.3265
| 3
| 0
| 16
| 32.67
|
O=CN1N=CC2=C1C=NS2
|
O=Cn1ncc2sncc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2cn[nH]c12
| 153.166
| 37.5535
| 0.5311
| 5
| 0
| 13
| 47.78
|
C1OC1C1=C2CCC2=NS1
|
C1Cc2c1nsc2C1CO1
| false
|
C1CC1C1CCC2CCC21
|
C1Cc2c1nsc2C1CO1
| 153.206
| 38.215
| 1.313
| 3
| 0
| 17
| 25.42
|
OCC1=CSN2N=CN=C12
|
OCc1csn2ncnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2ccsn2n1
| 155.182
| 36.7868
| 0.2831
| 5
| 1
| 15
| 50.42
|
NCCC(=C)S(=O)(=O)NO
|
C=C(CCN)S(=O)(=O)NO
| false
|
CCCC(C)C(C)(C)CC
| 166.202
| 36.6534
| -0.8425
| 4
| 3
| 20
| 92.42
|
|
C(C1CCC1)C1=CSC=N1
|
c1nc(CC2CCC2)cs1
| false
|
C1CCC(CC2CCC2)C1
|
c1nc(CC2CCC2)cs1
| 153.25
| 43.159
| 2.4857
| 2
| 0
| 21
| 12.89
|
CC1NN=C2N(O)SC=C12
|
CC1NN=C2C1=CSN2O
| false
|
CC1CCC2C(C)CCC12
|
C1=C2CNN=C2NS1
| 157.198
| 39.3322
| 0.5285
| 5
| 2
| 17
| 47.86
|
OC1=CC=NC(C#N)=C1Cl
|
N#Cc1nccc(O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 154.556
| 35.6268
| 1.31228
| 3
| 1
| 13
| 56.91
|
ClC1=CC=CC2=CNC=C12
|
Clc1cccc2c[nH]cc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2c[nH]cc2c1
| 151.596
| 43.3087
| 2.8213
| 0
| 1
| 16
| 15.79
|
COC1=CNS(=O)(=O)C1=C
|
C=C1C(OC)=CNS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
C=C1C=CNS1(=O)=O
| 161.182
| 36.2875
| -0.0791
| 3
| 1
| 17
| 55.4
|
NS(=O)(=O)C1C2CC1NC2
|
NS(=O)(=O)C1C2CNC1C2
| false
|
CC(C)(C)C1C2CCC1C2
|
C1NC2CC1C2
| 162.214
| 36.7929
| -1.3648
| 3
| 2
| 20
| 72.19
|
NC1=COC2=C(O)SC=C12
|
Nc1coc2c(O)scc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cscc2o1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
CS(=O)(=O)N1C2CCCC12
|
CS(=O)(=O)N1C2CCCC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1CC2NC2C1
| 161.226
| 38.1098
| 0.1827
| 2
| 0
| 21
| 37.15
|
CNC1=C(SC(O)=C1)C#N
|
CNc1cc(O)sc1C#N
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 154.194
| 40.2455
| 1.36708
| 4
| 2
| 16
| 56.05
|
CC1=CSC(C=NO)=C1C
|
Cc1csc(C=NO)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 155.222
| 43.1735
| 2.17304
| 3
| 1
| 19
| 32.59
|
CN1C=C(Cl)C(CO)=C1N
|
Cn1cc(Cl)c(CO)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.7582
| 0.753
| 3
| 2
| 19
| 51.18
|
CC1C(N)S(=O)(=O)N1C=O
|
CC1C(N)S(=O)(=O)N1C=O
| true
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCN1
| 164.186
| 34.2602
| -1.5385
| 4
| 1
| 18
| 80.47
|
NC1=CC=C(Cl)C2=C1CO2
|
Nc1ccc(Cl)c2c1CO2
| false
|
CC1CCC(C)C2CCC12
|
c1ccc2c(c1)CO2
| 155.584
| 40.1964
| 1.8146
| 2
| 1
| 16
| 35.25
|
CC1C(=C)CN(C)S1(=O)=O
|
C=C1CN(C)S(=O)(=O)C1C
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CNS(=O)(=O)C1
| 161.226
| 40.1518
| 0.2063
| 2
| 0
| 21
| 37.38
|
CC1=CSC(OCC=C)=C1
|
C=CCOc1cc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 154.234
| 44.748
| 2.62132
| 2
| 0
| 20
| 9.23
|
CCCC1=CSC(S1)=NN
|
CCCc1csc(=NN)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1sccs1
| 174.294
| 45.9414
| 1.5365
| 4
| 1
| 20
| 38.38
|
OC1=CC=C(C=C1Cl)C#N
|
N#Cc1ccc(O)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 153.568
| 37.8318
| 1.91728
| 2
| 1
| 14
| 44.02
|
NN=CC1=CC=C(CO)S1
|
NN=Cc1ccc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.21
| 42.0232
| 0.533
| 4
| 2
| 18
| 58.61
|
CN=CN1NC=C(Cl)C1=O
|
CN=Cn1[nH]cc(Cl)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH][nH]1
| 159.576
| 39.8767
| 0.336
| 3
| 1
| 16
| 50.15
|
OCC1=C(CC=C)SN=C1
|
C=CCc1sncc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.222
| 41.9378
| 1.3639
| 3
| 1
| 19
| 33.12
|
NC1=C(C2CO2)C(O)=CS1
|
Nc1scc(O)c1C1CO1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CO2)cs1
| 157.194
| 39.0892
| 1.1072
| 4
| 2
| 17
| 58.78
|
CC1NCC(=C1)S(O)(=O)=O
|
CC1C=C(S(=O)(=O)O)CN1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCNC1
| 163.198
| 37.0963
| -0.2502
| 3
| 2
| 19
| 66.4
|
CN1C(=N)C(O)CS1(=O)=O
|
CN1C(=N)C(O)CS1(=O)=O
| true
|
CC1CC(C)(C)C(C)C1C
|
N=C1CCS(=O)(=O)N1
| 164.186
| 35.2833
| -1.40023
| 4
| 2
| 18
| 81.46
|
COCC1=C(C)SNC1=O
|
COCc1c(C)s[nH]c1=O
| false
|
CCCC1C(C)CCC1C
|
O=c1ccs[nH]1
| 159.21
| 40.3897
| 0.89122
| 3
| 1
| 19
| 42.09
|
CC1=CC=C2N1NC=C2Cl
|
Cc1ccc2c(Cl)c[nH]n12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cc[nH]n2c1
| 154.6
| 41.4947
| 2.22922
| 1
| 1
| 17
| 20.2
|
NC(=S)N1CC(=O)C=CN1
|
NC(=S)N1CC(=O)C=CN1
| true
|
CC1CCCC(C(C)C)C1
|
O=C1C=CNNC1
| 157.198
| 40.7741
| -0.867
| 3
| 2
| 17
| 58.36
|
CNN=CC1=CSC=C1Cl
|
CNN=Cc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 174.656
| 45.9827
| 1.9548
| 3
| 1
| 17
| 24.39
|
CC=CCC1=NC(=N)NS1
|
CC=CCc1nc(=N)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
N=c1ncs[nH]1
| 155.226
| 40.8374
| 1.06927
| 3
| 2
| 19
| 52.53
|
CC1=C(NC(=O)S1)C1CO1
|
Cc1sc(=O)[nH]c1C1CO1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]c(C2CO2)cs1
| 157.194
| 38.3697
| 0.81612
| 3
| 1
| 17
| 45.39
|
NC1=NC2=C(CCCC2)S1
|
Nc1nc2c(s1)CCCC2
| false
|
CC1CC2CCCCC2C1
|
c1nc2c(s1)CCCC2
| 154.238
| 43.1684
| 1.6041
| 3
| 1
| 20
| 38.91
|
CCCC1=C(N)SNC1=O
|
CCCc1c(N)s[nH]c1=O
| false
|
CCCC1C(C)CCC1C
|
O=c1ccs[nH]1
| 158.226
| 43.3471
| 0.9711
| 3
| 2
| 20
| 58.88
|
COCC1=NS(=O)(=O)C=N1
|
COCC1=NS(=O)(=O)C=N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 162.17
| 36.7228
| -0.597
| 4
| 0
| 16
| 68.09
|
ONC(=S)N1CC2CC1C2
|
ONC(=S)N1CC2CC1C2
| true
|
CCC(C)C1CC2CC1C2
|
C1NC2CC1C2
| 158.226
| 40.7382
| 0.3443
| 2
| 2
| 20
| 35.5
|
CN(CC=C)NC(=S)NO
|
C=CCN(C)NC(=S)NO
| false
|
CCCC(C)CC(C)CC
| 161.23
| 43.4829
| -0.1275
| 3
| 3
| 21
| 47.53
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.