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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1=C(C=C(C)S1)N(C)C=O
|
CNCc1sc(C)cc1N(C)C=O
| false
|
CCCC1CC(C)CC1C(C)CC
|
c1ccsc1
| 198.291
| 56.2867
| 1.36852
| 3
| 1
| 27
| 32.34
|
NC1=CC(CN2C=NCC=N2)=CS1
|
Nc1cc(CN2C=NCC=N2)cs1
| false
|
CC1CCC(CC2CCCCC2)C1
|
C1=NCC=NN1Cc1ccsc1
| 194.263
| 56.1254
| 1.16
| 5
| 1
| 23
| 53.98
|
O=CC1CC11CS(=O)(=O)CN=CN1
|
O=CC1CC12CS(=O)(=O)CN=CN2
| false
|
CCC1CC12CCCCC(C)(C)C2
|
O=S1(=O)CN=CNC2(CC2)C1
| 202.235
| 47.1835
| -1.0522
| 5
| 1
| 23
| 75.6
|
OC1C2C3CC4C3CN2C4S1(=O)=O
|
O=S1(=O)C(O)C2C3CC4C3CN2C41
| false
|
CC1C2C3CC4C3CC2C4C1(C)C
|
O=S1(=O)CC2C3CC4C3CN2C41
| 201.247
| 44.2956
| -0.9906
| 4
| 1
| 24
| 57.61
|
CN(C(=N)C=CCO)S(=O)(=O)CN
|
CN(C(=N)C=CCO)S(=O)(=O)CN
| true
|
CCCCC(C)C(C)C(C)(C)CC
| 207.255
| 49.6897
| -1.31003
| 5
| 3
| 26
| 107.48
|
|
S=C1NCCC=C(CC2CCN2)N1
|
S=C1NCCC=C(CC2CCN2)N1
| true
|
CC1CCCCC(CC2CCC2)C1
|
S=C1NCCC=C(CC2CCN2)N1
| 197.307
| 57.4611
| 0.4901
| 2
| 3
| 28
| 36.09
|
CN1CCC(C2CN2)N(C)NC1=S
|
CN1CCC(C2CN2)N(C)NC1=S
| true
|
CC1CCC(C2CC2)C(C)CC1C
|
S=C1NCCC(C2CN2)NN1
| 200.311
| 56.3224
| -0.6164
| 3
| 2
| 29
| 40.45
|
CNC(C)C1OC2C(O)C1S2(=O)=O
|
CNC(C)C1OC2C(O)C1S2(=O)=O
| true
|
CCC(C)C1CC2C(C)C1C2(C)C
|
O=S1(=O)C2COC1C2
| 207.251
| 45.8973
| -1.5229
| 5
| 2
| 26
| 75.63
|
O=C1NC2=C(S1)C(CC2)(C#N)C#N
|
N#CC1(C#N)CCc2[nH]c(=O)sc21
| false
|
CCC1(CC)CCC2CC(C)CC21
|
O=c1[nH]c2c(s1)CCC2
| 191.215
| 46.1647
| 0.66756
| 4
| 1
| 18
| 80.44
|
NS(=O)(=O)N1N=CC2OC3C(O2)C13
|
NS(=O)(=O)N1N=CC2OC3C(O2)C31
| false
|
CC(C)(C)C1CCC2CC3C(C2)C31
|
C1=NNC2C3OC1OC23
| 205.195
| 40.7602
| -2.0164
| 5
| 1
| 20
| 94.22
|
CC12CC3=C(Cl)C(COC1=O)=C2O3
|
CC12Cc3oc1c(c3Cl)COC2=O
| false
|
CC1C2CC3C1CCC(C)C3(C)C2
|
O=C1OCc2cc3oc2C1C3
| 198.605
| 44.57
| 1.8036
| 3
| 0
| 20
| 39.44
|
C=CC1N=C2N(SNC2=O)C2CC12
|
C=CC1N=C2C(=O)NSN2C2CC12
| false
|
CCC1CC2C(C)CCC2C2CC12
|
O=C1NSN2C1=NCC1CC12
| 195.247
| 50.8877
| 0.3366
| 4
| 1
| 22
| 44.7
|
OCC1=NC2=NN=C(CN2S1)C#C
|
C#CC1=NN=C2N=C(CO)SN2C1
| false
|
CCC1CCC2CC(CC)CC2C1
|
C1=NN=C2N=CSN2C1
| 194.219
| 52.5208
| -0.3002
| 6
| 1
| 19
| 60.55
|
O=C1OC23CCOC2CS(=O)(=O)C13
|
O=C1OC23CCOC2CS(=O)(=O)C13
| true
|
CC1CC23CCCC2CC(C)(C)C13
|
O=C1OC23CCOC2CS(=O)(=O)C13
| 204.203
| 40.7548
| -1.1321
| 5
| 0
| 21
| 69.67
|
CC(NC(N)=S)C(N)C=CC1CN1
|
CC(NC(N)=S)C(N)C=CC1CN1
| true
|
CC(C)CC(C)C(C)CCC1CC1
|
C1CN1
| 200.311
| 58.2892
| -0.9366
| 3
| 4
| 29
| 86.01
|
CC1CCN2SC=CC2=NC=NN1
|
CC1CCN2SC=CC2=NC=NN1
| true
|
CC1CCCCC2CCCC2CC1
|
C1=CC2=NC=NNCCCN2S1
| 196.279
| 56.5787
| 1.1875
| 5
| 1
| 25
| 39.99
|
C=C1CCS(=O)(=O)C(=O)NCC=C1
|
C=C1C=CCNC(=O)S(=O)(=O)CC1
| false
|
CC1CCCCC(C)C(C)(C)CC1
|
C=C1C=CCNC(=O)S(=O)(=O)CC1
| 201.247
| 50.0825
| 0.6269
| 3
| 1
| 24
| 63.24
|
NCC(CONC(N)=S)C(O)C=C
|
C=CC(O)C(CN)CONC(N)=S
| false
|
CCC(C)C(CC)CCCC(C)C
| 205.283
| 54.6213
| -1.127
| 4
| 4
| 28
| 93.53
|
|
CCCC1(O)CC2CCC1S2(=O)=O
|
CCCC1(O)CC2CCC1S2(=O)=O
| true
|
CCCC1(C)CC2CCC1C2(C)C
|
O=S1(=O)C2CCC1CC2
| 204.291
| 50.2046
| 0.8671
| 3
| 1
| 29
| 54.37
|
CC(C)NC(=S)N1OCC=CC=C1
|
CC(C)NC(=S)N1C=CC=CCO1
| false
|
CC(C)CC(C)C1CCCCCC1
|
C1=CCONC=C1
| 198.291
| 56.9407
| 1.5864
| 2
| 1
| 27
| 24.5
|
COC1=C(C)C2=C(S1)C(NC2)C=O
|
COc1sc2c(c1C)CNC2C=O
| false
|
CCC1CC2C(CC)CCC2C1C
|
c1cc2c(s1)CNC2
| 197.259
| 51.2527
| 1.40832
| 4
| 1
| 24
| 38.33
|
C=CC=CNC(=O)N1C=CSC1=N
|
C=CC=CNC(=O)n1ccsc1=N
| false
|
CCCCCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 195.247
| 51.4304
| 1.28647
| 4
| 2
| 22
| 57.88
|
C#CC1NNC2=C1C1=C(C2)C=CS1
|
C#CC1NNC2=C1c1sccc1C2
| false
|
CCC1CCC2CC3CCCC3C12
|
c1cc2c(s1)C1=C(C2)NNC1
| 188.255
| 53.8354
| 1.1249
| 3
| 2
| 21
| 24.06
|
CC12CC1C1COC3C1C3S2(=O)=O
|
CC12CC1C1COC3C1C3S2(=O)=O
| true
|
CC1(C)C2C3CCC(C32)C2CC21C
|
O=S1(=O)C2CC2C2COC3C2C31
| 200.259
| 45.9398
| 0.2068
| 3
| 0
| 25
| 43.37
|
ON1C=NNC(=C1)C1=C(O)C=CS1
|
Oc1ccsc1C1=CN(O)C=NN1
| false
|
CC1CCCC(C2CCCC2C)C1
|
C1=NNC(c2cccs2)=CN1
| 197.219
| 49.214
| 0.9898
| 6
| 3
| 20
| 68.09
|
CC=C1CC2C=CC1NNS2(=O)=O
|
CC=C1CC2C=CC1NNS2(=O)=O
| true
|
CCC1CC2CCC1CCC2(C)C
|
C=C1CC2C=CC1NNS2(=O)=O
| 200.263
| 50.2812
| 0.0674
| 3
| 2
| 25
| 58.2
|
CC(CNN=CS(C)(=O)=O)=CC#C
|
C#CC=C(C)CNN=CS(C)(=O)=O
| false
|
CCCC(C)CCCCC(C)(C)C
| 200.263
| 53.9285
| 0.1434
| 4
| 1
| 25
| 58.53
|
|
CC(C#N)=C1NCC2=C(N1)C=CS2
|
CC(C#N)=C1NCc2sccc2N1
| false
|
CCC(C)C1CCC2CCCC2C1
|
C=C1NCc2sccc2N1
| 191.259
| 53.0944
| 2.01828
| 4
| 2
| 22
| 47.85
|
CC1=CC2C(CO1)N2C1=NC=NS1
|
CC1=CC2C(CO1)N2c1ncns1
| false
|
CC1CCC2C(C1)C2C1CCCC1
|
C1=CC2C(CO1)N2c1ncns1
| 195.247
| 49.673
| 1.0293
| 5
| 0
| 22
| 38.02
|
O=C1ONC(S1)=NCC1(CC1)C#N
|
N#CC1(CN=c2[nH]oc(=O)s2)CC1
| false
|
CCC1(CCC2CCC(C)C2)CC1
|
O=c1o[nH]c(=NCC2CC2)s1
| 197.219
| 44.9157
| 0.23388
| 5
| 1
| 20
| 82.15
|
CC1OCC2=C1CNN2S(C)(=O)=O
|
CC1OCC2=C1CNN2S(C)(=O)=O
| true
|
CC1CCC2C1CCC2C(C)(C)C
|
C1NNC2=C1COC2
| 204.251
| 47.1255
| -0.561
| 4
| 1
| 25
| 58.64
|
CN1NCC(C)(CNS1(=O)=O)C#N
|
CN1NCC(C)(C#N)CNS1(=O)=O
| false
|
CCC1(C)CCC(C)C(C)(C)CC1
|
O=S1(=O)NCCCNN1
| 204.255
| 46.4082
| -1.19932
| 4
| 2
| 25
| 85.23
|
CC(CO)N1C(C)CC(=O)S1(=O)=O
|
CC(CO)N1C(C)CC(=O)S1(=O)=O
| true
|
CCC(C)C1C(C)CC(C)C1(C)C
|
O=C1CCNS1(=O)=O
| 207.251
| 46.3926
| -0.6822
| 4
| 1
| 26
| 74.68
|
OC1=CC(CC(=C)C#N)=C(S1)C#N
|
C=C(C#N)Cc1cc(O)sc1C#N
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1ccsc1
| 190.227
| 49.1558
| 1.94766
| 4
| 1
| 19
| 67.81
|
ON1C(=N)NC2C1=CC1=C2N=CS1
|
N=C1NC2C(=Cc3scnc32)N1O
| false
|
CC1CC2C3CCCC3CC2C1C
|
N=C1NC2=Cc3scnc3C2N1
| 194.219
| 47.3199
| 0.76787
| 4
| 3
| 19
| 72.24
|
ON=C1C=CNS(=O)(=O)OC2CC12
|
O=S1(=O)NC=CC(=NO)C2CC2O1
| false
|
CCC1CCCC(C)(C)CC2CC12
|
N=C1C=CNS(=O)(=O)OC2CC12
| 204.207
| 43.397
| -0.4166
| 5
| 2
| 21
| 87.99
|
CC1CC(=O)CC2(CN2C(N)=S)C1
|
CC1CC(=O)CC2(C1)CN2C(N)=S
| false
|
CC1CC(C)CC2(C1)CC2C(C)C
|
O=C1CCCC2(CN2)C1
| 198.291
| 54.2444
| 0.6735
| 2
| 1
| 27
| 46.1
|
CC1=C(CN)CC2=C(C=NS2)C1N
|
CC1=C(CN)Cc2sncc2C1N
| false
|
CCC1CC2CCCC2C(C)C1C
|
C1=CCc2sncc2C1
| 195.291
| 54.5008
| 0.9742
| 4
| 2
| 26
| 64.93
|
CC#CC1=CCCC2=C(C1)SN=N2
|
CC#CC1=CCCc2nnsc2C1
| false
|
CCCC1CCCC2CCCC2C1
|
C1=CCc2snnc2CC1
| 190.271
| 53.467
| 1.9765
| 3
| 0
| 23
| 25.78
|
OC1CCC2=C(C=NS2)C11CNC1
|
OC1CCc2sncc2C12CNC2
| false
|
CC1CCC2CCCC2C12CCC2
|
c1nsc2c1C1(CCC2)CNC1
| 196.275
| 50.9895
| 0.2912
| 4
| 2
| 25
| 45.15
|
O=CN1NCCC1=CC1=CC=NS1
|
O=CN1NCCC1=Cc1ccns1
| false
|
CCC1CCCC1CC1CCCC1
|
C(=C1CCNN1)c1ccns1
| 195.247
| 50.6137
| 0.8507
| 4
| 1
| 22
| 45.23
|
CCC(=O)N(O)C(=S)NC(=C)CN
|
C=C(CN)NC(=S)N(O)C(=O)CC
| false
|
CCC(C)CC(C)C(C)C(C)CC
| 203.267
| 52.8516
| -0.0389
| 4
| 3
| 26
| 78.59
|
|
CC1(C)C(O)CN=C2OC(=O)SN12
|
CC1(C)C(O)CN=C2OC(=O)SN21
| false
|
CC1CC2CCC(C)C(C)(C)C2C1
|
O=C1OC2=NCCCN2S1
| 202.235
| 48.2988
| 0.5959
| 6
| 1
| 23
| 62.13
|
CC1=NSC2=C1N=CN1CCC1C2
|
Cc1nsc2c1N=CN1CCC1C2
| false
|
CC1CCC2CC3CCC3CCC12
|
C1=Nc2cnsc2CC2CCN12
| 193.275
| 53.818
| 1.74172
| 4
| 0
| 24
| 28.49
|
C=CN=C1NN(C=O)C2=NSC=C12
|
C=CN=c1[nH]n(C=O)c2nscc12
| false
|
CCCC1CC(CC)C2CCCC12
|
N=c1[nH][nH]c2nscc12
| 194.219
| 49.8692
| 0.5084
| 5
| 1
| 19
| 63.04
|
CC1CC(O)CC1(O)CS(N)(=O)=O
|
CC1CC(O)CC1(O)CS(N)(=O)=O
| true
|
CC1CC(C)C(C)(CC(C)(C)C)C1
|
C1CCCC1
| 209.267
| 47.3288
| -1.2032
| 4
| 3
| 28
| 100.62
|
COCCC1(CC1O)N(O)C(N)=S
|
COCCC1(N(O)C(N)=S)CC1O
| false
|
CCCCC1(C(C)C(C)C)CC1C
|
C1CC1
| 206.267
| 50.2587
| -0.5389
| 4
| 3
| 27
| 78.95
|
CC1=C(N)N(C(=N)C1=O)S(C)(=O)=O
|
CC1=C(N)N(S(C)(=O)=O)C(=N)C1=O
| false
|
CC1C(C)C(C)C(C(C)(C)C)C1C
|
N=C1NC=CC1=O
| 203.223
| 46.3039
| -1.00183
| 5
| 2
| 22
| 104.32
|
CC1=C(N)SC2=C1N(N)C(N)=C2C
|
Cc1c(N)n(N)c2c(C)c(N)sc12
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
c1cc2sccc2[nH]1
| 196.279
| 58.2642
| 1.19784
| 5
| 3
| 25
| 82.99
|
N=C1NNS(=O)(=O)C2C=CC3C1N23
|
N=C1NNS(=O)(=O)C2C=CC3C1N32
| false
|
CC1CCC(C)(C)C2CCC3C1C32
|
N=C1NNS(=O)(=O)C2C=CC3C1N32
| 200.223
| 45.2609
| -1.65003
| 4
| 3
| 21
| 85.06
|
COC1CC(C1)S(=O)(=O)C(=O)CO
|
COC1CC(S(=O)(=O)C(=O)CO)C1
| false
|
CCC1CC(C(C)(C)C(C)CC)C1
|
C1CCC1
| 208.235
| 44.8316
| -0.9025
| 5
| 1
| 25
| 80.67
|
OC1(CNN=C1C1=CC=NS1)C#N
|
N#CC1(O)CNN=C1c1ccns1
| false
|
CCC1(C)CCCC1C1CCCC1
|
c1cc(C2=NNCC2)sn1
| 194.219
| 47.2165
| -0.29492
| 6
| 2
| 19
| 81.3
|
ON1CC2NCC(N3CC23)S1(=O)=O
|
O=S1(=O)C2CNC(CN1O)C1CN12
| false
|
CC1CC2CCC(C3CC23)C1(C)C
|
O=S1(=O)NCC2NCC1N1CC21
| 205.239
| 43.485
| -1.9969
| 5
| 2
| 24
| 72.65
|
O=S1(=O)NC=NC2CC=C(C#N)C12
|
N#CC1=CCC2N=CNS(=O)(=O)C12
| false
|
CCC1CCC2CCCC(C)(C)C12
|
O=S1(=O)NC=NC2CC=CC21
| 197.219
| 46.4365
| -0.46142
| 4
| 1
| 20
| 82.32
|
COC1=C2N3CC(C3)ON2C(=N)S1
|
COc1sc(=N)n2c1N1CC(C1)O2
| false
|
CCC1CC(C)C2CC3CC(C3)C12
|
N=c1scc2n1OC1CN2C1
| 199.235
| 47.2967
| -0.33153
| 6
| 1
| 22
| 50.48
|
COC1=CC2CC(C1)S(=O)(=O)N2O
|
COC1=CC2CC(C1)S(=O)(=O)N2O
| true
|
CCC1CC2CC(C1)C(C)(C)C2C
|
O=S1(=O)NC2C=CCC1C2
| 205.235
| 44.4473
| 0.0823
| 4
| 1
| 24
| 66.84
|
OC(=O)CCC1CN2C1=NSC2=O
|
O=C(O)CCC1Cn2c1nsc2=O
| false
|
CC(C)CCC1CC2C(C)CCC12
|
O=c1snc2n1CC2
| 200.219
| 45.9848
| 0.2668
| 5
| 1
| 21
| 72.19
|
CNNC(=S)N(N)C=C(C)C(C)C
|
CNNC(=S)N(N)C=C(C)C(C)C
| true
|
CCCC(C)C(C)CC(C)C(C)C
| 202.327
| 59.4148
| 0.7308
| 3
| 3
| 31
| 53.32
|
|
CC(C)C(C#N)C1=C(C)C(C)=NS1
|
Cc1nsc(C(C#N)C(C)C)c1C
| false
|
CCC(C(C)C)C1CCC(C)C1C
|
c1cnsc1
| 194.303
| 54.78
| 3.02312
| 3
| 0
| 27
| 36.68
|
CC1=CN(OCC=C1)S(=O)(=O)C#N
|
CC1=CN(S(=O)(=O)C#N)OCC=C1
| false
|
CCC(C)(C)C1CCCCC(C)C1
|
C1=CCONC=C1
| 200.219
| 45.2208
| 0.50448
| 4
| 0
| 21
| 70.4
|
CN(CC#CC(C=C)=NO)C(N)=S
|
C=CC(C#CCN(C)C(N)=S)=NO
| false
|
CCC(CC)CCCC(C)C(C)C
| 197.263
| 56.6099
| 0.1814
| 3
| 2
| 24
| 61.85
|
|
CCC1N(C=CC1(C)O)S(C)(=O)=O
|
CCC1N(S(C)(=O)=O)C=CC1(C)O
| false
|
CCC1C(C(C)(C)C)CCC1(C)C
|
C1=CNCC1
| 205.279
| 50.5256
| 0.3049
| 3
| 1
| 28
| 57.61
|
CCC1C(NC)S(=O)(=O)CC1=NO
|
CCC1C(=NO)CS(=O)(=O)C1NC
| false
|
CCC1CC(C)(C)C(CC)C1CC
|
N=C1CCS(=O)(=O)C1
| 206.267
| 49.637
| -0.1833
| 5
| 2
| 27
| 78.76
|
COC1=CN=C(COC2CC2N)S1
|
COc1cnc(COC2CC2N)s1
| false
|
CCC1CCC(CCC2CC2C)C1
|
c1csc(COC2CC2)n1
| 200.263
| 49.8354
| 0.7679
| 5
| 1
| 25
| 57.37
|
OC1CC=CS(=O)(=O)C(C1)ON=C
|
C=NOC1CC(O)CC=CS1(=O)=O
| false
|
CCCC1CC(C)CCCC1(C)C
|
O=S1(=O)C=CCCCC1
| 205.235
| 47.7226
| 0.0279
| 5
| 1
| 24
| 75.96
|
CC(=C)C(C)(CN)C1=CN=C(N)S1
|
C=C(C)C(C)(CN)c1cnc(N)s1
| false
|
CCC(C)(C(C)C)C1CCC(C)C1
|
c1cscn1
| 197.307
| 57.7468
| 1.5178
| 4
| 2
| 28
| 64.93
|
CNC(C)C1=CSN(NC)C1=NO
|
CNC(C)c1csn(NC)c1=NO
| false
|
CCC(C)C1CCC(CC)C1CC
|
N=c1ccs[nH]1
| 202.283
| 52.4179
| 0.2932
| 6
| 3
| 27
| 61.58
|
O=S1(=O)NCCCC(CN1)C1CN1
|
O=S1(=O)NCCCC(C2CN2)CN1
| false
|
CC1(C)CCCCC(C2CC2)CC1
|
O=S1(=O)NCCCC(C2CN2)CN1
| 205.283
| 49.4399
| -1.2078
| 3
| 3
| 28
| 80.14
|
CCOC=C1C(CO)=NNS1(=O)=O
|
CCOC=C1C(CO)=NNS1(=O)=O
| true
|
CCCCC1C(CC)CCC1(C)C
|
C=C1C=NNS1(=O)=O
| 206.223
| 46.2853
| -0.8544
| 5
| 2
| 23
| 87.99
|
CNS(=O)(=O)CC1C(C)COC1=O
|
CNS(=O)(=O)CC1C(=O)OCC1C
| false
|
CCC(C)(C)CC1C(C)CCC1C
|
O=C1CCCO1
| 207.251
| 46.4595
| -0.6553
| 4
| 1
| 26
| 72.47
|
CC1CC2=CSC(CC#N)=C2N1C
|
CC1Cc2csc(CC#N)c2N1C
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1scc2c1CCN2
| 192.287
| 55.205
| 2.19498
| 3
| 0
| 25
| 27.03
|
CN1C2CS(=O)(=O)N(C)C(C)(C)C12
|
CN1C2CS(=O)(=O)N(C)C(C)(C)C21
| false
|
CC1C2CC(C)(C)C(C)C(C)(C)C12
|
O=S1(=O)CC2NC2CN1
| 204.295
| 50.9678
| -0.2772
| 3
| 0
| 29
| 40.39
|
ON=C(C=O)C(O)C1=CNC=C1Cl
|
O=CC(=NO)C(O)c1c[nH]cc1Cl
| false
|
CCC(CC)C(C)C1CCCC1C
|
c1cc[nH]c1
| 202.597
| 46.048
| 0.7306
| 4
| 3
| 20
| 85.68
|
OCCCC1(CC=CS1(=O)=O)C=C
|
C=CC1(CCCO)CC=CS1(=O)=O
| false
|
CCCCC1(CC)CCCC1(C)C
|
O=S1(=O)C=CCC1
| 202.275
| 51.9246
| 1.0159
| 3
| 1
| 27
| 54.37
|
CC1=CC2C(C1)C1=NSC(CN)=C21
|
CC1=CC2c3c(nsc3CN)C2C1
| false
|
CCC1CCC2C3CC(C)CC3C12
|
C1=CC2c3csnc3C2C1
| 192.287
| 53.8614
| 2.1326
| 3
| 1
| 25
| 38.91
|
C#CC1OCC2=NSC(O2)=NN=C1
|
C#CC1C=NN=C2OC(=NS2)CO1
| false
|
CCC1CCCC2CCC(CC1)C2
|
C1=NN=C2OC(=NS2)COC1
| 195.203
| 50.611
| 0.4371
| 6
| 0
| 18
| 55.54
|
CNN=CN1C=CCC2=C1C=CS2
|
CNN=CN1C=CCc2sccc21
| false
|
CCCCC1CCCC2CCCC12
|
C1=CNc2ccsc2C1
| 193.275
| 57.1937
| 1.787
| 3
| 1
| 24
| 27.63
|
N=C1N2C(C=NS2(=O)=O)=CC11CN1
|
N=C1N2C(=CC13CN3)C=NS2(=O)=O
| false
|
CC1C2C(CCC2(C)C)CC12CC2
|
N=C1N2C(=CC13CN3)C=NS2(=O)=O
| 198.207
| 45.7942
| -1.16563
| 4
| 2
| 19
| 95.53
|
CC1C(=O)C(O)(CCS1(=O)=O)C=C
|
C=CC1(O)CCS(=O)(=O)C(C)C1=O
| false
|
CCC1(C)CCC(C)(C)C(C)C1C
|
O=C1CCCS(=O)(=O)C1
| 204.247
| 48.0196
| -0.3204
| 4
| 1
| 25
| 71.44
|
CCC(CCS(N)(=O)=O)C(=C)C=O
|
C=C(C=O)C(CC)CCS(N)(=O)=O
| false
|
CCC(C)C(CC)CCC(C)(C)C
| 205.279
| 51.5762
| 0.4463
| 3
| 1
| 28
| 77.23
|
|
CC1C(C=CC2=C(O)SN=C2)N1C
|
CC1C(C=Cc2cnsc2O)N1C
| false
|
CC1CCCC1CCC1C(C)C1C
|
C(=CC1CN1)c1cnsc1
| 196.275
| 53.8258
| 1.5644
| 4
| 1
| 25
| 36.13
|
NCC1CC(CCS(N)(=O)=O)C1N
|
NCC1CC(CCS(N)(=O)=O)C1N
| true
|
CCC1CC(CCC(C)(C)C)C1C
|
C1CCC1
| 207.299
| 51.218
| -1.4129
| 4
| 3
| 30
| 112.2
|
CC12C=CC3OS(=O)(=O)C13NN=C2
|
CC12C=CC3OS(=O)(=O)C31NN=C2
| false
|
CC1(C)CC2CCC3(C)CCCC213
|
O=S1(=O)OC2C=CC3C=NNC321
| 200.219
| 45.3985
| -0.4236
| 5
| 1
| 21
| 67.76
|
CC1=C(NO)C2=C(Cl)C=CN2C=C1
|
Cc1ccn2ccc(Cl)c2c1NO
| false
|
CCC1C(C)CCC2CCC(C)C21
|
c1ccn2cccc2c1
| 196.637
| 52.5532
| 2.70222
| 3
| 2
| 22
| 36.67
|
CCC1OCCC2=C(SN=N2)C1=C
|
C=C1c2snnc2CCOC1CC
| false
|
CCC1CCCC2CCCC2C1C
|
C=C1COCCc2nnsc21
| 196.275
| 52.678
| 1.9026
| 4
| 0
| 25
| 35.01
|
N=C1NCC2=C(O1)C1=CNSC1=N2
|
N=C1NCc2nc3s[nH]cc-3c2O1
| false
|
CC1CCC2CC3CCCC3C2C1
|
N=C1NCc2nc3s[nH]cc-3c2O1
| 194.219
| 48.2811
| 0.99277
| 4
| 3
| 19
| 73.79
|
CNCCC1=C(O)SN(C=N)C1=O
|
CNCCc1c(O)sn(C=N)c1=O
| false
|
CCCCC1C(C)CC(CC)C1C
|
O=c1ccs[nH]1
| 201.251
| 52.0562
| -0.16753
| 6
| 3
| 24
| 78.11
|
CNC1=C(N=C(N)S1)C1CCN1C
|
CNc1sc(N)nc1C1CCN1C
| false
|
CCC1CC(C)CC1C1CCC1C
|
c1nc(C2CCN2)cs1
| 198.295
| 56.0611
| 1.1436
| 5
| 2
| 27
| 54.18
|
C=CC1C(OC2=C1NC(=N)S2)C#N
|
C=CC1c2[nH]c(=N)sc2OC1C#N
| false
|
CCC1CC2CC(C)CC2C1CC
|
N=c1[nH]c2c(s1)OCC2
| 193.231
| 47.4914
| 1.10985
| 4
| 2
| 20
| 72.66
|
OC12CN(C=N)C1C(=C)OS2(=O)=O
|
C=C1OS(=O)(=O)C2(O)CN(C=N)C12
| false
|
CCC1CC2(C)C1C(C)CC2(C)C
|
C=C1OS(=O)(=O)C2CNC12
| 204.207
| 43.3723
| -1.16003
| 5
| 2
| 21
| 90.69
|
OCC=C1CC2NNC(=S)NC2=C1
|
OCC=C1C=C2NC(=S)NNC2C1
| false
|
CCCC1CC2CCC(C)CC2C1
|
C=C1C=C2NC(=S)NNC2C1
| 197.263
| 53.6619
| -0.4564
| 3
| 4
| 24
| 56.32
|
O=S1(=O)CC(NCCC1C#C)C#C
|
C#CC1CS(=O)(=O)C(C#C)CCN1
| false
|
CCC1CCCC(CC)C(C)(C)C1
|
O=S1(=O)CCCNCC1
| 197.259
| 51.6485
| -0.6019
| 3
| 1
| 24
| 46.17
|
CC1COC2=C(C)SC=C2NC1C
|
Cc1scc2c1OCC(C)C(C)N2
| false
|
CC1CCC2C(C)CCC2CC1C
|
c1scc2c1NCCCO2
| 197.303
| 56.7997
| 2.88542
| 3
| 1
| 28
| 21.26
|
CC1C(CNNC(N)=S)CCC1=O
|
CC1C(=O)CCC1CNNC(N)=S
| false
|
CC(C)CCCC1CCC(C)C1C
|
O=C1CCCC1
| 201.295
| 54.8188
| -0.0606
| 3
| 3
| 28
| 67.15
|
CCC12C(CS1(=O)=O)CCN=C2N
|
CCC12C(N)=NCCC1CS2(=O)=O
| false
|
CCC12C(C)CCCC1CC2(C)C
|
O=S1(=O)CC2CCN=CC21
| 202.279
| 51.4052
| -0.0593
| 4
| 1
| 27
| 72.52
|
OS(=O)(=O)C1CN(C=O)N=CCN1
|
O=CN1CC(S(=O)(=O)O)NCC=N1
| false
|
CCC1CCCCC(C(C)(C)C)C1
|
C1=NNCCNC1
| 207.211
| 44.6013
| -1.7523
| 5
| 2
| 22
| 99.07
|
NC(=N)C1=CS(=O)(=O)C(O1)=CNO
|
N=C(N)C1=CS(=O)(=O)C(=CNO)O1
| false
|
CCCC1CC(C(C)C)CC1(C)C
|
C=C1OC=CS1(=O)=O
| 205.195
| 43.0071
| -1.01353
| 6
| 4
| 20
| 125.5
|
CN(C)C(=S)N(O)C1C=CCC1=O
|
CN(C)C(=S)N(O)C1C=CCC1=O
| true
|
CC(C)C(C)C(C)C1CCCC1C
|
O=C1CC=CC1
| 200.263
| 52.4625
| 0.4217
| 3
| 1
| 25
| 43.78
|
CNC(=O)C1=C(Cl)C(N)=C(O1)C#N
|
CNC(=O)c1oc(C#N)c(N)c1Cl
| false
|
CCC(C)C1CC(CC)C(C)C1C
|
c1ccoc1
| 199.597
| 46.2356
| 0.74648
| 4
| 2
| 19
| 92.05
|
NCC(C1CNC1)C(=C)S(N)(=O)=O
|
C=C(C(CN)C1CNC1)S(N)(=O)=O
| false
|
CCC(C1CCC1)C(C)C(C)(C)C
|
C1CNC1
| 205.283
| 51.1513
| -1.4171
| 4
| 3
| 28
| 98.21
|
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