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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC=CC(C)(N)COS(C)(=O)=O
|
CCC=CC(C)(N)COS(C)(=O)=O
| true
|
CCCCC(C)(C)CCC(C)(C)C
| 207.295
| 52.8192
| 0.6462
| 4
| 1
| 30
| 69.39
|
|
NC(=N)C(C=C)C(O)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(O)C(C=C)C(=N)N
| false
|
CCC(C(C)C)C(C)C(C)(C)CC
| 202.235
| 49.3607
| -0.95153
| 4
| 3
| 23
| 104.24
|
|
ON1CCN(C1=S)C1=CC=CCO1
|
ON1CCN(C2=CC=CCO2)C1=S
| false
|
CC1CCC(C2CCCCC2)C1C
|
S=C1NCCN1C1=CC=CCO1
| 198.247
| 50.9715
| 0.7059
| 3
| 1
| 23
| 35.94
|
NC=CC(=NN)C1=C(N=CS1)C#C
|
C#Cc1ncsc1C(C=CN)=NN
| false
|
CCCC(CC)C1CCCC1CC
|
c1cscn1
| 192.247
| 54.1008
| 0.2596
| 5
| 2
| 21
| 77.29
|
O=S1(=O)CCC23CC2(CNC3)NC1
|
O=S1(=O)CCC23CNCC2(C3)NC1
| false
|
CC1(C)CCC23CCCC2(CC1)C3
|
O=S1(=O)CCC23CNCC2(C3)NC1
| 202.279
| 49.0572
| -0.9159
| 4
| 2
| 27
| 58.2
|
NC1(C=CC2=C1CNC(=S)N2)C#C
|
C#CC1(N)C=CC2=C1CNC(=S)N2
| false
|
CCC1(C)CCC2CC(C)CCC21
|
S=C1NCC2=C(C=CC2)N1
| 191.259
| 55.6538
| -0.3813
| 2
| 3
| 22
| 50.08
|
CC1=CCCC23C(NC(=S)N2N)C13
|
CC1=CCCC23C(NC(=S)N2N)C13
| true
|
CC1CC2C3C(C)CCCC23C1C
|
S=C1NC2C3C=CCCC32N1
| 195.291
| 54.7601
| 0.5275
| 2
| 2
| 26
| 41.29
|
C=C1CC(=O)N2C1CCCS2(=O)=O
|
C=C1CC(=O)N2C1CCCS2(=O)=O
| true
|
CC1CC(C)C2C1CCCC2(C)C
|
C=C1CC(=O)N2C1CCCS2(=O)=O
| 201.247
| 47.4118
| 0.2671
| 3
| 0
| 24
| 54.45
|
CC(O)CS(=O)(=O)CN(C)C1CC1
|
CC(O)CS(=O)(=O)CN(C)C1CC1
| true
|
CC(C)CC(C)(C)CC(C)C1CC1
|
C1CC1
| 207.295
| 51.1196
| -0.1663
| 4
| 1
| 30
| 57.61
|
CCC(=N)N1C(C=O)C1S(N)(=O)=O
|
CCC(=N)N1C(C=O)C1S(N)(=O)=O
| true
|
CCC(C)C1C(CC)C1C(C)(C)C
|
C1CN1
| 205.239
| 46.6039
| -1.12863
| 4
| 2
| 24
| 104.09
|
OC1CNC(=S)NC11CCNN=C1
|
OC1CNC(=S)NC12C=NNCC2
| false
|
CC1CCC(C)C2(CCCCC2)C1
|
S=C1NCCC2(C=NNCC2)N1
| 200.267
| 53.5859
| -1.4571
| 4
| 4
| 25
| 68.68
|
COC(C)C1=CSN(CCO)C1=N
|
COC(C)c1csn(CCO)c1=N
| false
|
CCCC1CCC(C(C)CC)C1C
|
N=c1ccs[nH]1
| 202.279
| 50.6735
| 0.72877
| 5
| 2
| 27
| 58.24
|
NC1CCC(CN2SC=CC2=O)C1
|
NC1CCC(Cn2sccc2=O)C1
| false
|
CC1CCC(CC2CCCC2C)C1
|
O=c1ccsn1CC1CCCC1
| 198.291
| 53.8954
| 1.0372
| 4
| 1
| 27
| 48.02
|
CCNC(C)(CN)C1=CNC(=O)S1
|
CCNC(C)(CN)c1c[nH]c(=O)s1
| false
|
CCCC(C)(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 201.295
| 55.0228
| 0.2198
| 4
| 3
| 28
| 70.91
|
CC=CC(C)(CN(C)C(N)=S)C=C
|
C=CC(C)(C=CC)CN(C)C(N)=S
| false
|
CCCC(C)(CC)CC(C)C(C)C
| 198.335
| 62.5334
| 1.9302
| 1
| 1
| 31
| 29.26
|
|
N=C1N=C2SC(C=O)=CN2C1C=O
|
N=C1N=C2SC(C=O)=CN2C1C=O
| true
|
CCC1CC2CC(C)C(CC)C2C1
|
N=C1CN2C=CSC2=N1
| 195.203
| 48.5907
| -0.01013
| 5
| 1
| 18
| 73.59
|
CN1N=COS(=O)(=O)OCC1CN
|
CN1N=COS(=O)(=O)OCC1CN
| true
|
CCC1CCC(C)(C)CCCC1C
|
O=S1(=O)OC=NNCCO1
| 209.227
| 45.0542
| -1.5196
| 7
| 1
| 24
| 94.22
|
CC=CCC(=O)CC1=NC(N)=CS1
|
CC=CCC(=O)Cc1nc(N)cs1
| false
|
CCCCC(C)CC1CCC(C)C1
|
c1cscn1
| 196.275
| 54.6684
| 1.8031
| 4
| 1
| 25
| 55.98
|
CC1(CO1)C1C2N1S(=O)(=O)C=C2N
|
CC1(C2C3C(N)=CS(=O)(=O)N32)CO1
| false
|
CC1CC(C)(C)C2C1C2C1(C)CC1
|
O=S1(=O)C=CC2C(C3CO3)N21
| 202.235
| 44.9622
| -1.0284
| 4
| 1
| 23
| 75.7
|
CC1=CC(CCC(CN)C#C)=CS1
|
C#CC(CN)CCc1csc(C)c1
| false
|
CCC(CC)CCC1CCC(C)C1
|
c1ccsc1
| 193.315
| 58.7544
| 2.19722
| 2
| 1
| 28
| 26.02
|
CC=NN=C(C=C)C1CCS1(=O)=O
|
C=CC(=NN=CC)C1CCS1(=O)=O
| false
|
CCCCC(CC)C1CCC1(C)C
|
O=S1(=O)CCC1
| 200.263
| 53.9898
| 0.8062
| 4
| 0
| 25
| 58.86
|
OC1C2CC1C(=C)CC1=C2SN=N1
|
C=C1Cc2nnsc2C2CC1C2O
| false
|
CC1CC2CCCC2C2CC1C2C
|
C=C1Cc2nnsc2C2CC1C2
| 194.259
| 49.6078
| 1.1148
| 4
| 1
| 23
| 46.01
|
CN(C1C2NS(=O)(=O)NC12)C(C)=N
|
CC(=N)N(C)C1C2NS(=O)(=O)NC21
| false
|
CC(C)C(C)C1C2CC(C)(C)CC21
|
O=S1(=O)NC2CC2N1
| 204.255
| 47.7189
| -1.52763
| 3
| 3
| 25
| 85.29
|
CC1C2CNS(=O)(=O)C3(CNC3)N12
|
CC1C2CNS(=O)(=O)C3(CNC3)N12
| true
|
CC1C2CCC(C)(C)C3(CCC3)C12
|
O=S1(=O)NCC2CN2C12CNC2
| 203.267
| 47.6122
| -1.7084
| 4
| 2
| 26
| 61.21
|
OCS(=O)(=O)OCC1=CCC2NC12
|
O=S(=O)(CO)OCC1=CCC2NC12
| false
|
CCC(C)(C)CCC1CCC2CC12
|
C1=CC2NC2C1
| 205.235
| 45.3693
| -1.0469
| 5
| 2
| 24
| 85.54
|
CC1N=C(N)C2C3C12COS3(=O)=O
|
CC1N=C(N)C2C3C12COS3(=O)=O
| true
|
CC1CC(C)C23CCC(C)(C)C2C13
|
O=S1(=O)OCC23CN=CC2C31
| 202.235
| 45.6672
| -0.9095
| 5
| 1
| 23
| 81.75
|
COCC(O)C1=C(Cl)C(C)=CN1O
|
COCC(O)c1c(Cl)c(C)cn1O
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
c1cc[nH]c1
| 205.641
| 48.1993
| 1.36702
| 4
| 2
| 25
| 54.62
|
CC(=CC1CN1)C1=C(O)C(=O)NS1
|
CC(=CC1CN1)c1s[nH]c(=O)c1O
| false
|
CC1CCC(C(C)CC2CC2)C1C
|
O=c1cc(C=CC2CN2)s[nH]1
| 198.247
| 52.0462
| 0.5171
| 4
| 3
| 23
| 75.03
|
CNN=C1N(O)C(=S)NCC11CC1
|
CNN=C1N(O)C(=S)NCC12CC2
| false
|
CCCC1C(C)C(C)CCC12CC2
|
N=C1NC(=S)NCC12CC2
| 200.267
| 52.3879
| -0.1212
| 4
| 3
| 25
| 59.89
|
CC1=CC(NCCC=O)S(=O)(=O)C1
|
CC1=CC(NCCC=O)S(=O)(=O)C1
| true
|
CCCCCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CC1
| 203.263
| 50.0155
| -0.1342
| 4
| 1
| 26
| 63.24
|
CN1C(=O)C2CC(CO)N2S1(=O)=O
|
CN1C(=O)C2CC(CO)N2S1(=O)=O
| true
|
CCC1CC2C(C)C(C)C(C)(C)C12
|
O=C1NS(=O)(=O)N2CCC12
| 206.223
| 42.8076
| -1.8616
| 4
| 1
| 23
| 77.92
|
CC(C(N)=N)C12CC1CNC(=S)N2
|
CC(C(=N)N)C12CC1CNC(=S)N2
| false
|
CC1CCC2CC2(C(C)C(C)C)C1
|
S=C1NCC2CC2N1
| 198.295
| 55.6525
| -0.20513
| 2
| 4
| 27
| 73.93
|
NCC(NC(N)=S)C1CN1CC=C
|
C=CCN1CC1C(CN)NC(N)=S
| false
|
CCCC1CC1C(CC)CC(C)C
|
C1CN1
| 200.311
| 58.3215
| -0.9829
| 3
| 3
| 29
| 67.08
|
CC1OC2(C)C3OCC(C23)S1(=O)=O
|
CC1OC2(C)C3OCC(C32)S1(=O)=O
| false
|
CC1CC2(C)C3CCC(C32)C1(C)C
|
O=S1(=O)COC2C3OCC1C32
| 204.247
| 44.8898
| -0.0667
| 4
| 0
| 25
| 52.6
|
CC1=CC=C(S1)C1(CC1C=C)C#N
|
C=CC1CC1(C#N)c1ccc(C)s1
| false
|
CCC1CC1(CC)C1CCC(C)C1
|
c1csc(C2CC2)c1
| 189.283
| 54.651
| 3.0238
| 2
| 0
| 24
| 23.79
|
NC1=C2CNC(=S)N(C=O)C2=CO1
|
Nc1occ2c1CNC(=S)N2C=O
| false
|
CCC1C(C)CCC2C(C)CCC12
|
S=C1NCc2cocc2N1
| 197.219
| 51.1011
| 0.2127
| 4
| 2
| 20
| 71.5
|
CCCON1CC(OC)ONC1=S
|
CCCON1CC(OC)ONC1=S
| true
|
CCCCC1CC(CC)CCC1C
|
S=C1NCCON1
| 206.267
| 50.5647
| 0.4222
| 4
| 1
| 27
| 42.96
|
NS(=O)(=O)C1=CCC2COC3C2C13
|
NS(=O)(=O)C1=CCC2COC3C1C23
| false
|
CC(C)(C)C1CCC2CCC3C2C31
|
C1=CC2C3OCC(C1)C23
| 201.247
| 46.0172
| -0.1765
| 3
| 1
| 24
| 69.39
|
CC(NC(=S)NC=C)C(O)C(C)=O
|
C=CNC(=S)NC(C)C(O)C(C)=O
| false
|
CCCC(C)CC(C)C(C)C(C)C
| 202.279
| 55.2162
| -0.0676
| 3
| 3
| 27
| 61.36
|
|
CC(O)C(C=O)C1C=COS1(=O)=O
|
CC(O)C(C=O)C1C=COS1(=O)=O
| true
|
CCC(C(C)C)C1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 206.219
| 44.1676
| -0.5754
| 5
| 1
| 23
| 80.67
|
CC=CC=CN1OCONS1(=O)=O
|
CC=CC=CN1OCONS1(=O)=O
| true
|
CCCCCC1CCCCC1(C)C
|
O=S1(=O)NOCON1
| 206.223
| 44.8855
| 0.0469
| 4
| 1
| 23
| 67.87
|
CC(C)N1CC2(N)CCC2NC1=S
|
CC(C)N1CC2(N)CCC2NC1=S
| true
|
CC(C)C1CC2(C)CCC2CC1C
|
S=C1NCC2CCC2N1
| 199.323
| 57.5161
| 0.4448
| 2
| 2
| 30
| 41.29
|
CC#CCNS(=O)(=O)C1(O)CNC1
|
CC#CCNS(=O)(=O)C1(O)CNC1
| true
|
CCCCCC(C)(C)C1(C)CCC1
|
C1CNC1
| 204.251
| 48.192
| -1.7791
| 4
| 3
| 25
| 78.43
|
CC12OC3C1S(=O)(=O)CC2CC3=O
|
CC12OC3C(=O)CC1CS(=O)(=O)C32
| false
|
CC1CC2CC(C)(C)C3C1CC23C
|
O=C1CC2CS(=O)(=O)C3C1OC23
| 202.231
| 43.9668
| -0.4701
| 4
| 0
| 23
| 60.44
|
CNN=C(C)C=CNC1=CSC=C1
|
CNN=C(C)C=CNc1ccsc1
| false
|
CCCC(C)CCCC1CCCC1
|
c1ccsc1
| 195.291
| 59.2504
| 2.269
| 4
| 2
| 26
| 36.42
|
O=CC12C=CC=NN1C(=S)NN=C2
|
O=CC12C=CC=NN1C(=S)NN=C2
| true
|
CCC12CCCCC1C(C)CCC2
|
S=C1NN=CC2C=CC=NN12
| 194.219
| 52.4917
| -0.3444
| 4
| 1
| 19
| 57.06
|
COC=CC1=CSC(=C1)C1CCC1
|
COC=Cc1csc(C2CCC2)c1
| false
|
CCCCC1CCC(C2CCC2)C1
|
c1csc(C2CCC2)c1
| 194.299
| 56.954
| 3.6327
| 2
| 0
| 27
| 9.23
|
CCN(NC1=COC=C1O)C(N)=S
|
CCN(Nc1cocc1O)C(N)=S
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1ccoc1
| 201.251
| 53.1609
| 0.8776
| 4
| 3
| 24
| 74.66
|
CC1=CC2=C(COC(=N)N1)C=NS2
|
CC1=Cc2sncc2COC(=N)N1
| false
|
CC1CCC2CCCC2CC(C)C1
|
N=C1NC=Cc2sncc2CO1
| 195.247
| 51.4164
| 1.55847
| 4
| 2
| 22
| 58
|
NC(=S)NC1C=CCC2=CSN=C12
|
NC(=S)NC1C=CCc2csnc21
| false
|
CC(C)CC1CCCC2CCCC21
|
C1=CCc2nscc2C1
| 211.315
| 57.6201
| 1.1297
| 3
| 2
| 22
| 50.94
|
OCS(=O)(=O)OC1=NC(=N)C=CN1
|
N=c1cc[nH]c(OS(=O)(=O)CO)n1
| false
|
CCC(C)(C)CC1CCCC(C)C1
|
N=c1cc[nH]cn1
| 205.195
| 41.076
| -1.45243
| 6
| 3
| 20
| 116.13
|
CC1C2NN=C3N(O)SN=C3C12C
|
CC1C2NN=C3C(=NSN3O)C12C
| false
|
CC1CCC2C1CCC1C(C)C21C
|
C1C2NN=C3NSN=C3C12
| 198.251
| 50.2812
| 0.6367
| 6
| 2
| 23
| 60.22
|
CCC1=C(N=NS1)C(C)NC(C)=N
|
CCc1snnc1C(C)NC(C)=N
| false
|
CCC1CCCC1C(C)CC(C)C
|
c1csnn1
| 198.295
| 54.2384
| 1.74827
| 4
| 2
| 27
| 61.66
|
O=C1OCS(=O)(=O)C=CC1N1CC1
|
O=C1OCS(=O)(=O)C=CC1N1CC1
| true
|
CC1CCC(C)(C)CCC1C1CC1
|
O=C1OCS(=O)(=O)C=CC1N1CC1
| 203.219
| 44.3798
| -0.8866
| 5
| 0
| 22
| 63.45
|
CC1=CS(=O)(=O)C2(CC2NN=C)N1
|
C=NNC1CC12NC(C)=CS2(=O)=O
| false
|
CCCC1CC12CC(C)CC2(C)C
|
O=S1(=O)C=CNC12CC2
| 201.251
| 49.6332
| -0.4605
| 5
| 2
| 24
| 70.56
|
CC(=C)C(=O)NS(=O)(=O)NCC#N
|
C=C(C)C(=O)NS(=O)(=O)NCC#N
| false
|
CCCCC(C)(C)CC(C)C(C)C
| 203.223
| 45.4922
| -0.96332
| 4
| 2
| 22
| 99.06
|
|
C=CCOC=CC1CC=CS1(=O)=O
|
C=CCOC=CC1CC=CS1(=O)=O
| true
|
CCCCCCC1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 200.259
| 51.7538
| 1.4035
| 3
| 0
| 25
| 43.37
|
CC(O)CN1SC=C2CCON=C12
|
CC(O)CN1SC=C2CCON=C21
| false
|
CC(C)CC1CCC2CCCCC21
|
C1=C2CCON=C2NS1
| 200.263
| 52.0648
| 0.9487
| 5
| 1
| 25
| 45.06
|
CC1=C(C)C(Cl)=C(NC(N)=O)N1O
|
Cc1c(Cl)c(NC(N)=O)n(O)c1C
| false
|
CC(C)CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 203.629
| 49.3066
| 1.48624
| 3
| 3
| 23
| 80.28
|
ClC1=CC=C2COC(=O)CNC2=C1
|
O=C1CNc2cc(Cl)ccc2CO1
| false
|
CC1CCC2CCC(C)CC2CC1
|
O=C1CNc2ccccc2CO1
| 197.621
| 49.7377
| 1.8087
| 3
| 1
| 21
| 38.33
|
ON1CC(O)(C2CO2)C2CN2C1=S
|
ON1CC(O)(C2CO2)C2CN2C1=S
| true
|
CC1CC(C)(C2CC2)C2CC2C1C
|
S=C1NCC(C2CO2)C2CN12
| 202.235
| 46.2743
| -1.2098
| 4
| 2
| 23
| 59.24
|
CNC(=S)N1C2C1C(=O)N(C)C2=N
|
CNC(=S)N1C2C(=N)N(C)C(=O)C21
| false
|
CCC(C)C1C2C(C)C(C)C(C)C12
|
N=C1NC(=O)C2NC12
| 198.251
| 51.5694
| -1.00723
| 3
| 2
| 23
| 59.2
|
CC1=C(Cl)C2=C(O1)C(C=C)=C(N)N2
|
C=Cc1c(N)[nH]c2c(Cl)c(C)oc12
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
c1cc2occc2[nH]1
| 196.637
| 54.8151
| 2.94792
| 2
| 2
| 22
| 54.95
|
NC12CNN=CC3C1C2NS3(=O)=O
|
NC12CNN=CC3C1C2NS3(=O)=O
| true
|
CC1(C)CC2C3C1CCCCC23C
|
O=S1(=O)NC2C3CNN=CC1C32
| 202.239
| 46.5346
| -2.4271
| 5
| 3
| 23
| 96.58
|
NC(=S)N1CC2(CCN2)C(O1)C=O
|
NC(=S)N1CC2(CCN2)C(C=O)O1
| false
|
CCC1CC(C(C)C)CC12CCC2
|
C1CC2(CNOC2)N1
| 201.251
| 49.7791
| -1.2232
| 4
| 2
| 24
| 67.59
|
O=C1C2C=C(N=C2NS1(=O)=O)C#C
|
C#CC1=CC2C(=O)S(=O)(=O)NC2=N1
| false
|
CCC1CC2CC(C)(C)C(C)C2C1
|
O=C1C2C=CN=C2NS1(=O)=O
| 196.187
| 44.9035
| -1.0086
| 4
| 1
| 17
| 75.6
|
COC1(OC)C2N=C3SC=CN3C12
|
COC1(OC)C2N=C3SC=CN3C21
| false
|
CCC1(CC)C2CC3CCCC3C21
|
C1=CN2C(=NC3CC32)S1
| 198.247
| 50.33
| 0.6159
| 5
| 0
| 23
| 34.06
|
CC1C2NCCC2CN(C)S1(=O)=O
|
CC1C2NCCC2CN(C)S1(=O)=O
| true
|
CC1CC2CCCC2C(C)C1(C)C
|
O=S1(=O)CC2NCCC2CN1
| 204.295
| 50.9095
| -0.3718
| 3
| 1
| 29
| 49.41
|
CN1CCC2NC2C(C)=CS1(=O)=O
|
CC1=CS(=O)(=O)N(C)CCC2NC12
| false
|
CC1CC(C)(C)C(C)CCC2CC12
|
O=S1(=O)C=CC2NC2CCN1
| 202.279
| 50.6355
| -0.1041
| 3
| 1
| 27
| 59.32
|
O=S1(=O)C2NC3C4CNC3C1C2N4
|
O=S1(=O)C2NC3C4CNC3C1C2N4
| true
|
CC1(C)C2CC3C4CCC3C1C2C4
|
O=S1(=O)C2NC3C4CNC3C1C2N4
| 201.251
| 45.9219
| -2.6065
| 5
| 3
| 24
| 70.23
|
CCS(=O)(=O)C(C(C)NC)C(N)=O
|
CCS(=O)(=O)C(C(N)=O)C(C)NC
| false
|
CCC(C)C(C(C)C)C(C)(C)CC
| 208.283
| 50.9649
| -1.1171
| 4
| 2
| 29
| 89.26
|
|
CC1C=CC(CC(O)=O)OS1(=O)=O
|
CC1C=CC(CC(=O)O)OS1(=O)=O
| false
|
CC(C)CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CC=CCO1
| 206.219
| 44.6476
| 0.1344
| 4
| 1
| 23
| 80.67
|
CC1CN=CNC1C1=C(O)SC=C1
|
CC1CN=CNC1c1ccsc1O
| false
|
CC1CCCCC1C1CCCC1C
|
C1=NCCC(c2ccsc2)N1
| 196.275
| 54.3835
| 1.7624
| 4
| 2
| 25
| 44.62
|
O=S1(=O)NNC2=CN=C3NCC3=C12
|
O=S1(=O)NNc2cnc3c(c21)CN3
| false
|
CC1(C)CCC2CCC3CCC3C21
|
O=S1(=O)NNc2cnc3c(c21)CN3
| 198.207
| 45.5079
| -0.3741
| 5
| 3
| 19
| 83.12
|
C=C1OCCS(=O)(=O)N1C(=N)C#N
|
C=C1OCCS(=O)(=O)N1C(=N)C#N
| true
|
CCC(C)C1C(C)CCCC1(C)C
|
C=C1NS(=O)(=O)CCO1
| 201.207
| 44.0575
| -0.37955
| 5
| 1
| 20
| 94.25
|
CCC1ONC(=S)NC11CCC1C
|
CCC1ONC(=S)NC12CCC2C
| false
|
CCC1CCC(C)CC12CCC2C
|
S=C1NOCC2(CCC2)N1
| 200.307
| 55.1624
| 1.343
| 2
| 2
| 29
| 33.29
|
CC(C#N)N1C(C)=CCOS1(=O)=O
|
CC1=CCOS(=O)(=O)N1C(C)C#N
| false
|
CCC(C)C1C(C)CCCC1(C)C
|
O=S1(=O)NC=CCO1
| 202.235
| 45.5428
| 0.37928
| 4
| 0
| 23
| 70.4
|
ClC1=C(OCC(=C)CC#N)SN=C1
|
C=C(CC#N)COc1sncc1Cl
| false
|
CCCC(C)CCC1CCCC1C
|
c1cnsc1
| 214.677
| 51.989
| 2.64518
| 4
| 0
| 20
| 45.91
|
COC1=C(CS(O)(=O)=O)C(C)C=C1
|
COC1=C(CS(=O)(=O)O)C(C)C=C1
| false
|
CCC1CCC(C)C1CC(C)(C)C
|
C1=CCC=C1
| 204.247
| 48.7546
| 0.9806
| 3
| 1
| 25
| 63.6
|
CC(C=CC1=CSC=N1)C(=C)C#N
|
C=C(C#N)C(C)C=Cc1cscn1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1cscn1
| 190.271
| 55.065
| 2.87218
| 3
| 0
| 23
| 36.68
|
N=C1SC(NCC#N)=C2N1CC2=O
|
N#CCNc1sc(=N)n2c1C(=O)C2
| false
|
CCCCC1CC(C)C2CC(C)C12
|
N=c1scc2n1CC2=O
| 194.219
| 46.5969
| 0.16085
| 6
| 2
| 19
| 81.67
|
CC1(C)N=C2NOCOC2S1(=O)=O
|
CC1(C)N=C2NOCOC2S1(=O)=O
| true
|
CC1(C)CC2CCCCC2C1(C)C
|
O=S1(=O)CN=C2NOCOC21
| 206.223
| 44.3945
| -0.6156
| 6
| 1
| 23
| 76.99
|
CCC1=C(C(C)CO1)C1=CSN=C1
|
CCC1=C(c2cnsc2)C(C)CO1
| false
|
CCC1CCC(C)C1C1CCCC1
|
C1=C(c2cnsc2)CCO1
| 195.287
| 54.441
| 2.9305
| 3
| 0
| 26
| 22.12
|
C=COC1C2NCC3NC(=S)NC123
|
C=COC1C2NCC3NC(=S)NC321
| false
|
CCCC1C2CCC3CC(C)CC312
|
S=C1NC2CNC3CC32N1
| 197.263
| 52.2491
| -0.9144
| 3
| 3
| 24
| 45.32
|
CC1C(O)S(=O)(=O)C(=C)C1NC=O
|
C=C1C(NC=O)C(C)C(O)S1(=O)=O
| false
|
CCCC1C(C)C(C)C(C)(C)C1C
|
C=C1CCCS1(=O)=O
| 205.235
| 46.2183
| -1.0024
| 4
| 2
| 24
| 83.47
|
CNN1C=C(Cl)C=C1OC(C)(C)C
|
CNn1cc(Cl)cc1OC(C)(C)C
| false
|
CCC1CC(C)CC1CC(C)(C)C
|
c1cc[nH]c1
| 202.685
| 55.1077
| 2.4921
| 3
| 1
| 28
| 26.19
|
O=S1(=O)COC2=CC3(CO3)CC2O1
|
O=S1(=O)COC2=CC3(CO3)CC2O1
| true
|
CC1(C)CCC2CC3(CC3)CC2C1
|
O=S1(=O)COC2=CC3(CO3)CC2O1
| 204.203
| 41.1278
| -0.2543
| 5
| 0
| 21
| 65.13
|
CN1C(SC2=NNC(C)=C12)=NC=O
|
Cc1[nH]nc2sc(=NC=O)n(C)c12
| false
|
CCCC1CC2CCC(C)C2C1C
|
N=c1[nH]c2c[nH]nc2s1
| 196.235
| 49.3057
| 0.32842
| 4
| 1
| 21
| 63.04
|
CCC=COC(CC#N)S(N)(=O)=O
|
CCC=COC(CC#N)S(N)(=O)=O
| true
|
CCCCCC(CCC)C(C)(C)C
| 204.251
| 47.6412
| 0.45498
| 4
| 1
| 25
| 93.18
|
|
CN1NS(=O)(=O)C23CCC(NC2)C13
|
CN1NS(=O)(=O)C23CCC(NC2)C13
| true
|
CC1CC(C)(C)C23CCC(CC2)C13
|
O=S1(=O)NNC2C3CCC21CN3
| 203.267
| 47.3622
| -1.3608
| 4
| 2
| 26
| 61.44
|
OC1=CC=C(Cl)C(CCC=C)=C1O
|
C=CCCc1c(Cl)ccc(O)c1O
| false
|
CCCCC1C(C)CCC(C)C1C
|
c1ccccc1
| 198.649
| 53.2996
| 2.8698
| 2
| 2
| 24
| 40.46
|
CNC1=CC=C2C(=C)COC2=C1Cl
|
C=C1COc2c1ccc(NC)c2Cl
| false
|
CCC1CCC2C(C)CCC2C1C
|
C=C1COc2ccccc21
| 195.649
| 55.5277
| 2.7873
| 2
| 1
| 23
| 21.26
|
CC(C)(O)C(=C)OC1=NSC(N)=C1
|
C=C(Oc1cc(N)sn1)C(C)(C)O
| false
|
CC1CCC(CC(C)C(C)(C)C)C1
|
c1cnsc1
| 200.263
| 52.5922
| 1.3887
| 5
| 2
| 25
| 68.37
|
C=CC(C=C)C1=CCC2=C1N=NS2
|
C=CC(C=C)C1=CCc2snnc21
| false
|
CCC(CC)C1CCC2CCCC21
|
C1=Cc2nnsc2C1
| 190.271
| 55.474
| 2.4658
| 3
| 0
| 23
| 25.78
|
CC1=C(C(N)=O)S(=O)(=O)C(=O)C1=C
|
C=C1C(=O)S(=O)(=O)C(C(N)=O)=C1C
| false
|
CC(C)C1C(C)C(C)C(C)C1(C)C
|
C=C1C=CS(=O)(=O)C1=O
| 201.203
| 44.9612
| -0.7431
| 4
| 1
| 20
| 94.3
|
CC1(OC1C1=NNC(=S)NN1)C#C
|
C#CC1(C)OC1C1=NNC(=S)NN1
| false
|
CCC1(C)CC1C1CCC(C)CC1
|
S=C1NN=C(C2CO2)NN1
| 196.235
| 51.5511
| -0.9271
| 4
| 3
| 21
| 60.98
|
CC=C1C=CNC(=S)NC2CNC12
|
CC=C1C=CNC(=S)NC2CNC12
| true
|
CCC1CCCC(C)CC2CCC12
|
C=C1C=CNC(=S)NC2CNC12
| 195.291
| 57.3451
| 0.2645
| 2
| 3
| 26
| 36.09
|
CC1NC1C1C=CN2C1CNC2=S
|
CC1NC1C1C=CN2C(=S)NCC12
| false
|
CC1CCC2C1CCC2C1CC1C
|
S=C1NCC2C(C3CN3)C=CN12
| 195.291
| 55.2434
| 0.0489
| 2
| 2
| 26
| 37.21
|
CC=CC(C(N)=N)C1=CSC(=O)S1
|
CC=CC(C(=N)N)c1csc(=O)s1
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
O=c1sccs1
| 214.315
| 57.9351
| 1.76547
| 4
| 2
| 23
| 66.94
|
CS(=O)(=O)C(=C)C1C(C#N)C1C#N
|
C=C(C1C(C#N)C1C#N)S(C)(=O)=O
| false
|
CCC1C(CC)C1C(C)C(C)(C)C
|
C1CC1
| 196.231
| 45.6798
| 0.45406
| 4
| 0
| 21
| 81.72
|
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