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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CNC1=CSC(=N1)C#C
|
C#Cc1nc(NC=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.178
| 39.7357
| 0.6927
| 3
| 1
| 14
| 41.99
|
OS(=O)(=O)C1=CC2CC1N2
|
O=S(=O)(O)C1=CC2CC1N2
| false
|
CC(C)(C)C1CC2CC1C2
|
C1=CC2CC1N2
| 161.182
| 34.9603
| -0.4978
| 3
| 2
| 17
| 66.4
|
CC1=C(N)C=C(NC=N)S1
|
Cc1sc(NC=N)cc1N
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 155.226
| 45.8748
| 1.65769
| 3
| 3
| 19
| 61.9
|
CCC(N)C1=NC(=O)NS1
|
CCC(N)c1nc(=O)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1ncs[nH]1
| 159.214
| 39.9541
| 0.2412
| 4
| 2
| 19
| 71.77
|
CC1=CC2=C(C=CS2)C1=C
|
C=C1C(C)=Cc2sccc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C=Cc2sccc21
| 148.23
| 47.004
| 3.1782
| 1
| 0
| 18
| 0
|
CN1C=C(Cl)C(=N)NC1=O
|
Cn1cc(Cl)c(=N)[nH]c1=O
| false
|
CC1CC(C)C(C)CC1C
|
N=c1cc[nH]c(=O)[nH]1
| 159.576
| 36.8984
| -0.15373
| 3
| 2
| 16
| 61.64
|
NC1=C2CC(=O)OC2=CS1
|
Nc1scc2c1CC(=O)O2
| false
|
CC1CC2CCC(C)C2C1
|
O=C1Cc2cscc2O1
| 155.178
| 38.0704
| 0.7918
| 4
| 1
| 15
| 52.32
|
CCNC(=S)N(N)C(C)=C
|
C=C(C)N(N)C(=S)NCC
| false
|
CCCC(C)C(C)C(C)C
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
CCCC#CS(=O)(=O)C=O
|
CCCC#CS(=O)(=O)C=O
| true
|
CCCCCC(C)(C)CC
| 160.194
| 38.3543
| 0.3524
| 3
| 0
| 18
| 51.21
|
|
NC1=CSC=C1N=CNO
|
Nc1cscc1N=CNO
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.198
| 41.8056
| 0.9689
| 4
| 3
| 17
| 70.64
|
ClC1=C2CC(C#N)N2N=C1
|
N#CC1Cc2c(Cl)cnn21
| false
|
CCC1CC2C(C)CCC12
|
c1cc2n(n1)CC2
| 153.572
| 35.591
| 1.15728
| 3
| 0
| 14
| 41.61
|
CC1=C(N=C(N)S1)C1CO1
|
Cc1sc(N)nc1C1CO1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1nc(C2CO2)cs1
| 156.21
| 39.9564
| 1.10502
| 4
| 1
| 18
| 51.44
|
CN1CCN=CN(C)C1=S
|
CN1C=NCCN(C)C1=S
| false
|
CC1CCCCC(C)C1C
|
S=C1NC=NCCN1
| 157.242
| 46.35
| 0.1768
| 2
| 0
| 21
| 18.84
|
CC1CC2=C(C1)C(O)=CS2
|
CC1Cc2scc(O)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)CCC2
| 154.234
| 42.5558
| 2.1884
| 2
| 1
| 20
| 20.23
|
CCCON1SC=NC1=N
|
CCCOn1scnc1=N
| false
|
CCCCC1CCCC1C
|
N=c1ncs[nH]1
| 159.214
| 37.6967
| 0.26267
| 5
| 1
| 19
| 50.9
|
NS(=O)(=O)NC1(CC1)C#C
|
C#CC1(NS(N)(=O)=O)CC1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CC1
| 160.198
| 37.0409
| -1.0547
| 2
| 2
| 18
| 72.19
|
NC1=CSN=C1C#CCO
|
Nc1csnc1C#CCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 154.194
| 40.4902
| 0.0691
| 4
| 2
| 16
| 59.14
|
CC1(N)CNC2=C1C=CS2
|
CC1(N)CNc2sccc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)NCC2
| 154.238
| 44.3481
| 1.3475
| 3
| 2
| 20
| 38.05
|
CNN1C(C)CNS1(=O)=O
|
CNN1C(C)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)NCCN1
| 165.218
| 37.2832
| -1.3407
| 3
| 2
| 21
| 61.44
|
CCC(N)C1=C(C)SN=C1
|
CCC(N)c1cnsc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.254
| 44.0704
| 1.86132
| 3
| 1
| 22
| 38.91
|
CCNC1=NSN=C1C=O
|
CCNc1nsnc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 157.198
| 39.4602
| 0.7824
| 5
| 1
| 17
| 54.88
|
CC=C(C)C(O)S(C)(=O)=O
|
CC=C(C)C(O)S(C)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 164.226
| 40.2816
| 0.3156
| 3
| 1
| 22
| 54.37
|
|
CC(=C)CS(=O)(=O)OC=C
|
C=COS(=O)(=O)CC(=C)C
| false
|
CCCC(C)(C)CC(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
CCC1=CC(=C)S(=O)(=O)C1
|
C=C1C=C(CC)CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
C=C1C=CCS1(=O)=O
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
OC1C(CC#C)OS1(=O)=O
|
C#CCC1OS(=O)(=O)C1O
| false
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCO1
| 162.166
| 33.2496
| -0.9433
| 4
| 1
| 16
| 63.6
|
COCC(=C)C1=NSC=N1
|
C=C(COC)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 156.21
| 40.819
| 1.1977
| 4
| 0
| 18
| 35.01
|
CCC(=O)C1=CSC=C1Cl
|
CCC(=O)c1cscc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 174.652
| 43.9505
| 2.9942
| 2
| 0
| 17
| 17.07
|
CC(=C)N1C=NCS1(=O)=O
|
C=C(C)N1C=NCS1(=O)=O
| false
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 160.198
| 38.9318
| 0.1512
| 3
| 0
| 18
| 49.74
|
CC1(CO1)C(N)S(N)(=O)=O
|
CC1(C(N)S(N)(=O)=O)CO1
| false
|
CC(C(C)(C)C)C1(C)CC1
|
C1CO1
| 166.202
| 35.4396
| -1.6514
| 4
| 2
| 20
| 98.71
|
CCC(C#C)N(N)C(N)=S
|
C#CC(CC)N(N)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 157.242
| 45.7238
| -0.1825
| 2
| 2
| 21
| 55.28
|
|
CN1CC(C=N1)S(O)(=O)=O
|
CN1CC(S(=O)(=O)O)C=N1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=NNCC1
| 164.186
| 36.4586
| -0.826
| 4
| 1
| 18
| 69.97
|
NC1=CSC(C#N)=C1C=O
|
N#Cc1scc(N)c1C=O
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 152.178
| 38.8339
| 1.01448
| 4
| 1
| 14
| 66.88
|
ClC1=CN=CC2=C1CC=C2
|
Clc1cncc2c1CC=C2
| false
|
CC1CCCC2CCCC12
|
C1=Cc2cnccc2C1
| 151.596
| 41.985
| 2.3043
| 1
| 0
| 16
| 12.89
|
OCC1=CSC2=C1NN=N2
|
OCc1csc2nn[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1cc2[nH]nnc2s1
| 155.182
| 37.6885
| 0.5117
| 4
| 2
| 15
| 61.8
|
CC#CC(=O)C1=NN=NS1
|
CC#CC(=O)c1nnns1
| false
|
CCCC(C)C1CCCC1
|
c1nnns1
| 153.166
| 35.4845
| 0.1391
| 5
| 0
| 13
| 55.74
|
CN(C)CC1=NC(N)=CS1
|
CN(C)Cc1nc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.242
| 43.9174
| 0.7869
| 4
| 1
| 21
| 42.15
|
ON=C1SNN=C1C1CC1
|
ON=c1s[nH]nc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
N=c1s[nH]nc1C1CC1
| 157.198
| 35.7892
| 0.6385
| 4
| 2
| 17
| 61.27
|
CNC1(C)CC2=NSN=C12
|
CNC1(C)Cc2nsnc21
| false
|
CCC1(C)CC2CCCC21
|
C1Cc2nsnc21
| 155.226
| 40.0247
| 0.5288
| 4
| 1
| 19
| 37.81
|
CCOCCC1=CC=CS1
|
CCOCCc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.25
| 44.516
| 2.3271
| 2
| 0
| 22
| 9.23
|
C=C1N=CNCCS1(=O)=O
|
C=C1N=CNCCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1N=CNCCS1(=O)=O
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
CC(N)=C(CN)S(O)(=O)=O
|
CC(N)=C(CN)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 166.202
| 37.4904
| -0.9769
| 4
| 3
| 20
| 106.41
|
|
C1ON=C2SC=NN2C=C1
|
C1=CN2N=CSC2=NOC1
| false
|
C1CCC2CCCC2CC1
|
C1=CN2N=CSC2=NOC1
| 155.182
| 40.449
| 0.7934
| 5
| 0
| 15
| 37.19
|
CC(=O)C(=C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(=C)C(C)=O
| false
|
CCC(C)(C)C(C)C(C)C
| 160.194
| 38.9378
| 0.6474
| 3
| 0
| 18
| 51.21
|
|
CNC=C(C)S(=O)(=O)C=O
|
CNC=C(C)S(=O)(=O)C=O
| true
|
CCCC(C)C(C)(C)CC
| 163.198
| 38.487
| -0.3279
| 4
| 1
| 19
| 63.24
|
|
NCC1=CC=C(Cl)C(N)=N1
|
NCc1ccc(Cl)c(N)n1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 157.604
| 41.5508
| 0.7759
| 3
| 2
| 18
| 64.93
|
CCC(=CNC)S(N)(=O)=O
|
CCC(=CNC)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 164.23
| 40.5409
| -0.2543
| 3
| 2
| 22
| 72.19
|
|
NC=CS(=O)(=O)CC1CN1
|
NC=CS(=O)(=O)CC1CN1
| true
|
CCCC(C)(C)CC1CC1
|
C1CN1
| 162.214
| 38.9049
| -1.1971
| 4
| 2
| 20
| 82.1
|
CC(OC=C)C1=CN=CS1
|
C=COC(C)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.811
| 2.3642
| 3
| 0
| 19
| 22.12
|
CN1C=C(C)C(Cl)=C1CO
|
Cc1cn(C)c(CO)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.0828
| 1.47922
| 2
| 1
| 20
| 25.16
|
C1C=CC=CC2=NSN=C12
|
C1=CCc2nsnc2C=C1
| false
|
C1CCC2CCCC2CC1
|
C1=CCc2nsnc2C=C1
| 150.206
| 41.787
| 1.6636
| 3
| 0
| 16
| 25.78
|
CC(N)COC1=CSC=C1
|
CC(N)COc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 157.238
| 43.4634
| 1.4741
| 3
| 1
| 21
| 35.25
|
CN1C(=O)SC2=C1CC=C2
|
Cn1c2c(sc1=O)C=CC2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2c(s1)C=CC2
| 153.206
| 42.298
| 1.0161
| 3
| 0
| 17
| 22
|
NC(=S)NC1=C(Cl)C=CN1
|
NC(=S)Nc1[nH]ccc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cc[nH]c1
| 175.644
| 46.2108
| 1.3236
| 1
| 3
| 16
| 53.84
|
OCS(=O)(=O)NCC1CN1
|
O=S(=O)(CO)NCC1CN1
| false
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 166.202
| 35.799
| -2.1726
| 4
| 3
| 20
| 88.34
|
NC1=NC(=CC1)S(O)(=O)=O
|
NC1=NC(S(=O)(=O)O)=CC1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CN=CC1
| 162.17
| 35.871
| -0.5235
| 4
| 2
| 16
| 92.75
|
CC1=CS(=O)(=O)N=CC1=C
|
C=C1C=NS(=O)(=O)C=C1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)N=C1
| 157.194
| 40.3088
| 0.8606
| 2
| 0
| 17
| 46.5
|
CN1CC1C1=C(N)SC=C1
|
CN1CC1c1ccsc1N
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CN2)cs1
| 154.238
| 44.1024
| 1.3168
| 3
| 1
| 20
| 29.03
|
CC1=C(SC=C1)C(C)(C)O
|
Cc1ccsc1C(C)(C)O
| false
|
CC1CCCC1C(C)(C)C
|
c1ccsc1
| 156.25
| 44.3008
| 2.28392
| 2
| 1
| 22
| 20.23
|
CCC1=C(N=C(N)S1)C#C
|
C#Cc1nc(N)sc1CC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 152.222
| 43.8394
| 1.269
| 3
| 1
| 18
| 38.91
|
ON=C(C=C)C1=NC=CS1
|
C=CC(=NO)c1nccs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 154.194
| 40.6345
| 1.5074
| 4
| 1
| 16
| 45.48
|
NN=CS(=O)(=O)OCC#C
|
C#CCOS(=O)(=O)C=NN
| false
|
CCCCC(C)(C)CCC
| 162.17
| 36.3842
| -1.132
| 5
| 1
| 16
| 81.75
|
|
CCCC1=C(C)C(N)=NS1
|
CCCc1snc(N)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.254
| 45.2584
| 1.98622
| 3
| 1
| 22
| 38.91
|
NC(=S)NCCNCC#N
|
N#CCNCCNC(N)=S
| false
|
CCCCCCCC(C)C
| 158.23
| 43.2708
| -1.06722
| 3
| 3
| 20
| 73.87
|
|
CC(=C)C(=C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(=C)C(=C)C
| false
|
CCC(C)(C)C(C)C(C)C
| 158.222
| 43.0708
| 1.6345
| 2
| 0
| 20
| 34.14
|
|
OCCN1C=C(Cl)C=C1O
|
OCCn1cc(Cl)cc1O
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 161.588
| 38.1926
| 0.8394
| 3
| 2
| 18
| 45.39
|
COC(C#N)C1=NSC=C1
|
COC(C#N)c1ccsn1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 154.194
| 37.477
| 1.35418
| 4
| 0
| 16
| 45.91
|
CCCC1=C(C)N=C(N)S1
|
CCCc1sc(N)nc1C
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 156.254
| 45.2584
| 1.98622
| 3
| 1
| 22
| 38.91
|
NC(=O)CC1=CN=C(N)S1
|
NC(=O)Cc1cnc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.198
| 39.4248
| -0.2469
| 4
| 2
| 17
| 82
|
COC1=CN=C(OC=C)S1
|
C=COc1ncc(OC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.194
| 39.491
| 1.674
| 4
| 0
| 17
| 31.35
|
CC1(OC=CS1(=O)=O)C#C
|
C#CC1(C)OC=CS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)C=COC1
| 158.178
| 36.3828
| 0.252
| 3
| 0
| 16
| 43.37
|
CCS(=O)(=O)CC=C(C)C
|
CCS(=O)(=O)CC=C(C)C
| true
|
CCC(C)(C)CCC(C)C
| 162.254
| 43.7588
| 1.3873
| 2
| 0
| 24
| 34.14
|
|
CC=CC1=C(Cl)C(=O)ON1
|
CC=Cc1[nH]oc(=O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH]o1
| 159.572
| 39.0467
| 1.6544
| 2
| 1
| 16
| 46
|
OC1=C(CC=C)SC=C1Cl
|
C=CCc1scc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 174.652
| 44.8948
| 2.8356
| 2
| 1
| 17
| 20.23
|
CN=CNOS(=O)(=O)C=C
|
C=CS(=O)(=O)ONC=NC
| false
|
CCCCCC(C)(C)CC
| 164.186
| 37.7535
| -0.361
| 4
| 1
| 18
| 67.76
|
|
OC1=C2CNCC(N2)=C1Cl
|
Oc1c2[nH]c(c1Cl)CNC2
| false
|
CC1C2CCCC(C2)C1C
|
c1cc2[nH]c1CNC2
| 158.588
| 38.0112
| 0.9769
| 2
| 3
| 17
| 48.05
|
CC1=C(N)C(Cl)=COC1=O
|
Cc1c(N)c(Cl)coc1=O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccco1
| 159.572
| 39.1374
| 1.18382
| 3
| 1
| 16
| 56.23
|
CN(N)C(=O)C1=NSC=C1
|
CN(N)C(=O)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 157.198
| 38.3949
| 0.0888
| 4
| 1
| 17
| 59.22
|
CCS(=O)(=O)NC1CNC1
|
CCS(=O)(=O)NC1CNC1
| true
|
CCC(C)(C)CC1CCC1
|
C1CNC1
| 164.23
| 39.2542
| -1.1025
| 3
| 2
| 22
| 58.2
|
CNC1(CCC1)S(C)(=O)=O
|
CNC1(S(C)(=O)=O)CCC1
| false
|
CCC1(C(C)(C)C)CCC1
|
C1CCC1
| 163.242
| 40.4855
| 0.1306
| 3
| 1
| 23
| 46.17
|
O=CC12CN1NS(=O)(=O)C2
|
O=CC12CN1NS(=O)(=O)C2
| true
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CN2N1
| 162.17
| 32.4235
| -1.9123
| 4
| 1
| 16
| 66.25
|
OCC1NC1C1=CSC=C1
|
OCC1NC1c1ccsc1
| false
|
CCC1CC1C1CCCC1
|
c1cc(C2CN2)cs1
| 155.222
| 41.0695
| 0.7533
| 3
| 2
| 19
| 42.17
|
CC#CC(C)CS(C)(=O)=O
|
CC#CC(C)CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 160.238
| 42.3248
| 0.6904
| 2
| 0
| 22
| 34.14
|
|
CCOC(C)C1=NSN=N1
|
CCOC(C)c1nnsn1
| false
|
CCCC(C)C1CCCC1
|
c1nnsn1
| 159.214
| 37.745
| 1.0306
| 5
| 0
| 19
| 47.9
|
NC1=NSC(=C1Cl)[N+]([O-])=O
|
Nc1nsc([N+](=O)[O-])c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 179.588
| 38.1908
| 1.2869
| 5
| 1
| 12
| 82.05
|
CCC1N=CNNS1(=O)=O
|
CCC1N=CNNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CN=CNN1
| 163.202
| 37.7622
| -0.8116
| 4
| 2
| 19
| 70.56
|
CC(CC=O)S(=O)(=O)C#N
|
CC(CC=O)S(=O)(=O)C#N
| true
|
CCCC(C)C(C)(C)CC
| 161.182
| 34.6758
| -0.14022
| 4
| 0
| 17
| 75
|
|
C=CCN1C(=O)CNC1=S
|
C=CCN1C(=O)CNC1=S
| true
|
CCCC1C(C)CCC1C
|
O=C1CNC(=S)N1
| 156.21
| 42.5107
| -0.1109
| 2
| 1
| 18
| 32.34
|
O=C1CNC2CS(=O)(=O)C12
|
O=C1CNC2CS(=O)(=O)C12
| true
|
CC1CCC2CC(C)(C)C12
|
O=C1CNC2CS(=O)(=O)C12
| 161.182
| 34.3725
| -1.6757
| 4
| 1
| 17
| 63.24
|
OCC1=C2C=NNC2=NS1
|
OCc1snc2[nH]ncc12
| false
|
CCC1CCC2CCCC12
|
c1n[nH]c2nscc12
| 155.182
| 37.6885
| 0.5117
| 4
| 2
| 15
| 61.8
|
CC12NC1CC(=O)S2(=O)=O
|
CC12NC1CC(=O)S2(=O)=O
| true
|
CC1CC2CC2(C)C1(C)C
|
O=C1CC2NC2S1(=O)=O
| 161.182
| 33.8725
| -0.9805
| 4
| 1
| 17
| 73.15
|
O=S1(=O)C2OC1(C=C2)C#N
|
N#CC12C=CC(O1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2C=CC1O2
| 157.15
| 31.2768
| -0.45282
| 4
| 0
| 13
| 67.16
|
C1CC1ON=C1SNC=C1
|
c1cc(=NOC2CC2)s[nH]1
| false
|
C1CCC(CCC2CC2)C1
|
c1cc(=NOC2CC2)s[nH]1
| 156.21
| 38.3397
| 1.0709
| 3
| 1
| 18
| 37.38
|
NC1=NCCC(O)S1(=O)=O
|
NC1=NCCC(O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)C=NCCC1
| 164.186
| 36.033
| -1.562
| 5
| 2
| 18
| 92.75
|
CC1=NC=C(S1)C(=C)CO
|
C=C(CO)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.222
| 42.9708
| 1.45702
| 3
| 1
| 19
| 33.12
|
CNCCS(=O)(=O)NNC
|
CNCCS(=O)(=O)NNC
| true
|
CCCCC(C)(C)CCC
| 167.234
| 39.9089
| -1.7404
| 4
| 3
| 23
| 70.23
|
|
CC1=NSC2=C1NC1CC21
|
Cc1nsc2c1NC1CC21
| false
|
CC1CCC2C1CC1CC12
|
c1nsc2c1NC1CC21
| 152.222
| 41.6197
| 1.73292
| 3
| 1
| 18
| 24.92
|
CNN=C1CS(=O)(=O)C=C1
|
CNN=C1C=CS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
N=C1C=CS(=O)(=O)C1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
OCC1(O)CS(=O)(=O)C=C1
|
O=S1(=O)C=CC(O)(CO)C1
| false
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)C=CCC1
| 164.182
| 34.9624
| -1.3481
| 4
| 2
| 18
| 74.6
|
O=CN1SC(=O)C=C1C#C
|
C#Cc1cc(=O)sn1C=O
| false
|
CCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 153.162
| 38.6625
| -0.0706
| 4
| 0
| 13
| 39.07
|
NC1=C(O)N2SC=NC2=C1
|
Nc1cc2ncsn2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsn2c1
| 155.182
| 39.1462
| 0.6836
| 5
| 2
| 15
| 63.55
|
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