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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CCOC(=O)C2=C(O1)N=CS2
|
C=C1CCOC(=O)c2scnc2O1
| false
|
CC1CCCC(C)C2CCCC2C1
|
C=C1CCOC(=O)c2scnc2O1
| 197.215
| 46.7815
| 1.5961
| 5
| 0
| 20
| 48.42
|
CNC1=C2C(CNNS2(=O)=O)=CN1
|
CNc1[nH]cc2c1S(=O)(=O)NNC2
| false
|
CCC1CCC2CCCC(C)(C)C12
|
O=S1(=O)NNCc2c[nH]cc21
| 202.239
| 47.5006
| -0.6471
| 4
| 4
| 23
| 86.02
|
CC1C(O)C2=C(N=NS2)C(O)C1=O
|
CC1C(=O)C(O)c2nnsc2C1O
| false
|
CC1C(C)C(C)C2CCCC2C1C
|
O=C1CCc2snnc2C1
| 200.219
| 43.9996
| -0.1763
| 6
| 2
| 21
| 83.31
|
CN1C(=O)SC(C#N)=C1C1COC1
|
Cn1c(C2COC2)c(C#N)sc1=O
| false
|
CCC1CC(C)C(C)C1C1CCC1
|
O=c1[nH]c(C2COC2)cs1
| 196.231
| 47.835
| 0.43228
| 5
| 0
| 21
| 55.02
|
CC1=NNCC2NC1C1=C2C=CS1
|
CC1=NNCC2NC1c1sccc12
| false
|
CC1CCCC2CC1C1CCCC21
|
C1=NNCC2NC1c1sccc12
| 193.275
| 54.0484
| 1.4126
| 4
| 2
| 24
| 36.42
|
OCC1CC=CCC2=CN=C(N1)S2
|
OCC1CC=CCc2cnc(s2)N1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=CCc2cnc(s2)NCC1
| 196.275
| 54.0715
| 1.4183
| 4
| 2
| 25
| 45.15
|
CC1CN(CC(=O)CC1=O)C(N)=S
|
CC1CN(C(N)=S)CC(=O)CC1=O
| false
|
CC1CC(C)C(C)CC(C(C)C)C1
|
O=C1CCNCC(=O)C1
| 200.263
| 52.1534
| -0.29
| 3
| 1
| 25
| 63.4
|
CC1=CN(O)C(=O)C2C1N2C(N)=S
|
CC1=CN(O)C(=O)C2C1N2C(N)=S
| true
|
CC(C)C1C2C(C)CC(C)C(C)C12
|
O=C1NC=CC2NC12
| 199.235
| 48.5899
| -0.582
| 3
| 2
| 22
| 69.57
|
O=S1(=O)CC2=CN=C(CON=C1)O2
|
O=S1(=O)C=NOCc2ncc(o2)C1
| false
|
CC1(C)CCCCC2CCC(C2)C1
|
O=S1(=O)C=NOCc2ncc(o2)C1
| 202.191
| 42.4078
| 0.0629
| 6
| 0
| 19
| 81.76
|
CC=CC(C)(C=O)N=C1SNC=C1
|
CC=CC(C)(C=O)N=c1cc[nH]s1
| false
|
CCCC(C)(CC)CC1CCCC1
|
N=c1cc[nH]s1
| 196.275
| 53.5157
| 1.5106
| 3
| 1
| 25
| 45.22
|
NC1CC=C(CC2=CSC(=N)N2)C1
|
N=c1[nH]c(CC2=CCC(N)C2)cs1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
N=c1[nH]c(CC2=CCCC2)cs1
| 195.291
| 53.5208
| 1.14567
| 3
| 3
| 26
| 65.66
|
NN=C1OCC(=O)N1S(=O)(=O)C#C
|
C#CS(=O)(=O)N1C(=O)COC1=NN
| false
|
CCC1CCC(C)C1C(C)(C)CC
|
N=C1NC(=O)CO1
| 203.179
| 42.1732
| -2.0046
| 6
| 1
| 18
| 102.06
|
CNC1CCC2(C)COC1S2(=O)=O
|
CNC1CCC2(C)COC1S2(=O)=O
| true
|
CCC1CCC2(C)CCC1C2(C)C
|
O=S1(=O)C2CCCC1OC2
| 205.279
| 49.1465
| -0.102
| 4
| 1
| 28
| 55.4
|
NC(=N)C1=CN=NC2=C(O)SC=C12
|
N=C(N)c1cnnc2c(O)scc12
| false
|
CC(C)C1CCCC2C(C)CCC12
|
c1cc2cscc2nn1
| 194.219
| 50.0959
| 0.68097
| 5
| 3
| 19
| 95.88
|
CON1CCON(C2COC2)C1=S
|
CON1CCON(C2COC2)C1=S
| true
|
CCC1CCCC(C2CCC2)C1C
|
S=C1NCCON1C1COC1
| 204.251
| 48.711
| -0.2193
| 4
| 0
| 25
| 34.17
|
CCC(C=C)=NN=C1SC=C(O)S1
|
C=CC(CC)=NN=c1scc(O)s1
| false
|
CCC(CC)CCC1CCC(C)C1
|
N=c1sccs1
| 214.315
| 57.3468
| 2.3679
| 5
| 1
| 23
| 44.95
|
COC(=CC#C)C1=CC(=O)N(O)S1
|
C#CC=C(OC)c1cc(=O)n(O)s1
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
O=c1ccs[nH]1
| 197.215
| 49.5825
| 0.7676
| 5
| 1
| 20
| 51.46
|
NC1C#CCOCS(=O)(=O)NC1=O
|
NC1C#CCOCS(=O)(=O)NC1=O
| true
|
CC1CCCCCC(C)(C)CC1C
|
O=C1CC#CCOCS(=O)(=O)N1
| 204.207
| 43.6329
| -2.2492
| 5
| 2
| 21
| 98.49
|
C=CCN1NC2CS(=O)(=O)C2N=C1
|
C=CCN1C=NC2C(CS2(=O)=O)N1
| false
|
CCCC1CCC2C(C1)CC2(C)C
|
O=S1(=O)CC2NNC=NC21
| 201.251
| 49.8935
| -0.856
| 5
| 1
| 24
| 61.77
|
ON=C1NC2=C(CC(=C)CNC2)S1
|
C=C1CNCc2[nH]c(=NO)sc2C1
| false
|
CCC1CC2CCCC(C)CC2C1
|
C=C1CNCc2[nH]c(=N)sc2C1
| 197.263
| 50.5699
| 0.568
| 4
| 3
| 24
| 60.41
|
OC1=CC(Cl)=C(NC=NCC=C)O1
|
C=CCN=CNc1oc(O)cc1Cl
| false
|
CCCCCCC1CC(C)CC1C
|
c1ccoc1
| 200.625
| 52.5615
| 2.2648
| 3
| 2
| 22
| 57.76
|
O=C1C2CC3=CS(=O)(=O)C1N1C2C31
|
O=C1C2CC3=CS(=O)(=O)C1N1C3C21
| false
|
CC1C2CC3CC(C)(C)C1C1C3C21
|
O=C1C2CC3=CS(=O)(=O)C1N1C3C21
| 197.215
| 43.3198
| -0.7198
| 4
| 0
| 20
| 54.22
|
CC1=NC2=C(S1)C1C(C#N)N1C2=O
|
Cc1nc2c(s1)C1C(C#N)N1C2=O
| false
|
CCC1C2C(C)C3CC(C)CC3C12
|
O=C1c2ncsc2C2CN12
| 191.215
| 45.1625
| 0.8542
| 4
| 0
| 18
| 56.76
|
CCC1C2OC(C(=C)C1O)S2(=O)=O
|
C=C1C(O)C(CC)C2OC1S2(=O)=O
| false
|
CCC1C(C)C(C)C2CC1C2(C)C
|
C=C1CCC2OC1S2(=O)=O
| 204.247
| 46.5086
| 0.0405
| 4
| 1
| 25
| 63.6
|
CNS(=O)(=O)NC1C(C)CCC1=C
|
C=C1CCC(C)C1NS(=O)(=O)NC
| false
|
CCC(C)(C)CC1C(C)CCC1C
|
C=C1CCCC1
| 204.295
| 52.4412
| 0.3949
| 2
| 2
| 29
| 58.2
|
CC=C1CNC2C(=N)NC1S2(=O)=O
|
CC=C1CNC2C(=N)NC1S2(=O)=O
| true
|
CCC1CCC2C(C)CC1C2(C)C
|
C=C1CNC2C(=N)NC1S2(=O)=O
| 201.251
| 49.1179
| -0.81663
| 4
| 3
| 24
| 82.05
|
CC(N)C=CCC(C)C1=CC=CS1
|
CC(N)C=CCC(C)c1cccs1
| false
|
CC(C)CCCC(C)C1CCCC1
|
c1ccsc1
| 195.331
| 60.1404
| 3.1451
| 2
| 1
| 30
| 26.02
|
CC(C(C)S(C)(=O)=O)C1(CO)CC1
|
CC(C(C)S(C)(=O)=O)C1(CO)CC1
| true
|
CCC1(C(C)C(C)C(C)(C)C)CC1
|
C1CC1
| 206.307
| 52.2226
| 0.8281
| 3
| 1
| 31
| 54.37
|
CN1N=C(C)C(C#CC#N)S1(=O)=O
|
CC1=NN(C)S(=O)(=O)C1C#CC#N
| false
|
CCCCC1C(C)CC(C)C1(C)C
|
O=S1(=O)CC=NN1
| 197.219
| 46.9688
| -0.46692
| 4
| 0
| 20
| 73.53
|
CC(C)C(C)C1=C(Cl)C=NN1C=N
|
CC(C)C(C)c1c(Cl)cnn1C=N
| false
|
CCC1CCC(C)C1C(C)C(C)C
|
c1cn[nH]c1
| 199.685
| 54.6717
| 2.75117
| 3
| 1
| 27
| 41.67
|
N=C1NS(=O)(=O)C2CC(=O)OC2=C1
|
N=C1C=C2OC(=O)CC2S(=O)(=O)N1
| false
|
CC1CC2CC(C)CC(C)(C)C2C1
|
N=C1C=C2OC(=O)CC2S(=O)(=O)N1
| 202.191
| 42.3622
| -0.90393
| 5
| 2
| 19
| 96.32
|
CCC(N)C1=C(C(C)C)C(O)=CS1
|
CCC(N)c1scc(O)c1C(C)C
| false
|
CCC(C)C1CCC(C)C1C(C)C
|
c1ccsc1
| 199.319
| 57.2922
| 2.9869
| 3
| 2
| 30
| 46.25
|
CC1=C(C)C2=C(CCC3C(O)C23)S1
|
Cc1sc2c(c1C)C1C(O)C1CC2
| false
|
CC1CC2CCC3C(C)C3C2C1C
|
c1cc2c(s1)CCC1CC21
| 194.299
| 54.3518
| 2.38544
| 2
| 1
| 27
| 20.23
|
CN1C=NC(=CC(=O)C=C)S1(=O)=O
|
C=CC(=O)C=C1N=CN(C)S1(=O)=O
| false
|
CCC(C)CC1CCC(C)C1(C)C
|
C=C1N=CNS1(=O)=O
| 200.219
| 48.4618
| -0.1136
| 4
| 0
| 21
| 66.81
|
CC(C1OC1C)C(C)(C)S(O)(=O)=O
|
CC1OC1C(C)C(C)(C)S(=O)(=O)O
| false
|
CC1CC1C(C)C(C)(C)C(C)(C)C
|
C1CO1
| 208.279
| 49.1266
| 1.0762
| 3
| 1
| 29
| 66.9
|
CC1C2NC2C2=C(SC(=O)N2)C1=O
|
CC1C(=O)c2sc(=O)[nH]c2C2NC12
| false
|
CC1CC2C(C)C(C)C3CC3C2C1
|
O=C1CC2NC2c2[nH]c(=O)sc21
| 196.231
| 48.0989
| 0.2817
| 4
| 2
| 21
| 71.87
|
OC1CC2COS(=O)(=O)C1C=CO2
|
O=S1(=O)OCC2CC(O)C1C=CO2
| false
|
CC1CC2CCCC1C(C)(C)CC2
|
O=S1(=O)OCC2CCC1C=CO2
| 206.219
| 43.2966
| -0.6215
| 5
| 1
| 23
| 72.83
|
CCN=C1C(N)C(C)NC(=S)N1O
|
CCN=C1C(N)C(C)NC(=S)N1O
| true
|
CCCC1C(C)C(C)CC(C)C1C
|
N=C1CCNC(=S)N1
| 202.283
| 54.7726
| -0.3001
| 4
| 3
| 27
| 73.88
|
O=C1NC2=C(S1)C(=O)N1CC1CN2
|
O=C1c2sc(=O)[nH]c2NCC2CN12
| false
|
CC1CC2CCC3CC3C(C)C2C1
|
O=C1c2sc(=O)[nH]c2NCC2CN12
| 197.219
| 48.2539
| -0.3137
| 4
| 2
| 20
| 64.97
|
CN(CCN)C1=C(N)OC(O)=C1Cl
|
CN(CCN)c1c(N)oc(O)c1Cl
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
c1ccoc1
| 205.645
| 52.1196
| 0.6157
| 5
| 3
| 25
| 88.65
|
ON=C1OC2=C(S1)N1CC1CC2=C
|
C=C1CC2CN2c2sc(=NO)oc21
| false
|
CCC1CC2C(C)CC3CC3C2C1
|
C=C1CC2CN2c2sc(=N)oc21
| 196.231
| 48.7195
| 1.2365
| 5
| 1
| 21
| 48.74
|
CCC1(CCS1(=O)=O)C(C)C1CC1
|
CCC1(C(C)C2CC2)CCS1(=O)=O
| false
|
CCC1(C(C)C2CC2)CCC1(C)C
|
O=S1(=O)CCC1CC1CC1
| 202.319
| 53.3138
| 1.9998
| 2
| 0
| 31
| 34.14
|
O=C1OC=C(S1)C1CN2CC=CC12
|
O=c1occ(C2CN3CC=CC23)s1
| false
|
CC1CCC(C2CC3CCCC32)C1
|
O=c1occ(C2CN3CC=CC23)s1
| 195.243
| 50.097
| 1.0389
| 4
| 0
| 22
| 33.45
|
NC(=S)N1CCC11CC(=O)CC1=C
|
C=C1CC(=O)CC12CCN2C(N)=S
| false
|
CC1CC(C)C2(CCC2C(C)C)C1
|
C=C1CC(=O)CC12CCN2
| 196.275
| 54.2204
| 0.5936
| 2
| 1
| 25
| 46.33
|
CN1CC(O)C(=C)S(=O)(=O)N1C=C
|
C=CN1N(C)CC(O)C(=C)S1(=O)=O
| false
|
CCC1C(C)CC(C)C(C)C1(C)C
|
C=C1CCNNS1(=O)=O
| 204.251
| 48.7326
| -0.5033
| 4
| 1
| 25
| 60.85
|
CC(C)C1CC(C)(C)CCS1(=O)=O
|
CC(C)C1CC(C)(C)CCS1(=O)=O
| true
|
CC(C)C1CC(C)(C)CCC1(C)C
|
O=S1(=O)CCCCC1
| 204.335
| 55.4278
| 2.2458
| 2
| 0
| 33
| 34.14
|
CS(=O)(=O)C1(O)COC2=COCC12
|
CS(=O)(=O)C1(O)COC2=COCC21
| false
|
CC(C)(C)C1(C)CCC2CCCC21
|
C1=C2OCCC2CO1
| 206.219
| 43.2706
| -0.7624
| 5
| 1
| 23
| 72.83
|
NCC=CC1=CC2=C(O1)C(N)=NS2
|
NCC=Cc1cc2snc(N)c2o1
| false
|
CCCCC1CC2CCC(C)C2C1
|
c1cc2sncc2o1
| 195.247
| 54.3868
| 1.4434
| 5
| 2
| 22
| 78.07
|
C=NNC(=S)NC=C1OCCC1=O
|
C=NNC(=S)NC=C1OCCC1=O
| true
|
CCCC(C)CCC1CCCC1C
|
C=C1OCCC1=O
| 199.235
| 52.0774
| -0.1031
| 4
| 2
| 22
| 62.72
|
CC12CC(NC(=S)NO1)C1C(N)C21
|
CC12CC(NC(=S)NO1)C1C(N)C12
| false
|
CC1CCC2(C)CC(C1)C1C(C)C12
|
S=C1NOC2CC(N1)C1CC21
| 199.279
| 51.7198
| -0.5
| 3
| 3
| 26
| 59.31
|
CNS(=O)(=O)C=CC1CCC2OC12
|
CNS(=O)(=O)C=CC1CCC2OC12
| true
|
CCC(C)(C)CCC1CCC2CC12
|
C1CC2OC2C1
| 203.263
| 48.5045
| 0.2267
| 3
| 1
| 26
| 58.7
|
CC1OC(C=C)C1NS(=O)(=O)C#N
|
C=CC1OC(C)C1NS(=O)(=O)C#N
| false
|
CCC1CC(C)C1CC(C)(C)CC
|
C1COC1
| 202.235
| 45.9885
| -0.27122
| 4
| 1
| 23
| 79.19
|
ON1CC23COCC2CNN3C1=S
|
ON1CC23COCC2CNN3C1=S
| true
|
CC1CC23CCCC2CCC3C1C
|
S=C1NCC23COCC2CNN13
| 201.251
| 47.9722
| -0.8185
| 4
| 2
| 24
| 47.97
|
ClC1=C2NCCOCCCC(S2)=C1
|
Clc1cc2sc1NCCOCCC2
| false
|
CC1CC2CCCCCCCC1C2
|
c1cc2sc1CCCOCCN2
| 217.721
| 56.9587
| 2.7762
| 3
| 1
| 25
| 21.26
|
O=CNNC1CCC2=C(C1)N=NS2
|
O=CNNC1CCc2snnc2C1
| false
|
CCCCC1CCC2CCCC2C1
|
C1CCc2snnc2C1
| 198.251
| 48.0574
| -0.354
| 5
| 2
| 23
| 66.91
|
O=S1(=O)CC2C3CC4NC4CC23N1
|
O=S1(=O)CC2C3CC4NC4CC32N1
| false
|
CC1(C)CC2C3CC4CC4CC32C1
|
O=S1(=O)CC2C3CC4NC4CC32N1
| 200.263
| 46.5792
| -0.9616
| 3
| 2
| 25
| 68.11
|
CC1CC=COC2=NN=C(S2)C#C1
|
CC1C#Cc2nnc(s2)OC=CC1
| false
|
CC1CCCCC2CCC(CC1)C2
|
C1#Cc2nnc(s2)OC=CCC1
| 192.243
| 50.336
| 1.8219
| 4
| 0
| 21
| 35.01
|
CCC1=CCC2CC2C2=C1N=CS2
|
CCC1=CCC2CC2c2scnc21
| false
|
CCC1CCC2CC2C2CCCC12
|
C1=Cc2ncsc2C2CC2C1
| 191.299
| 55.847
| 3.4437
| 2
| 0
| 26
| 12.89
|
CN1CCC1C1=CN(C)C(S1)=NN
|
CN1CCC1c1cn(C)c(=NN)s1
| false
|
CCC1CC(C2CCC2C)CC1C
|
N=c1[nH]cc(C2CCN2)s1
| 198.295
| 53.0284
| 0.2376
| 5
| 1
| 27
| 46.55
|
C=CN1C2=C(CC(=C)C1=O)N=NS2
|
C=CN1C(=O)C(=C)Cc2nnsc21
| false
|
CCC1C(C)C(C)CC2CCCC21
|
C=C1Cc2nnsc2NC1=O
| 193.231
| 50.436
| 1.1269
| 4
| 0
| 20
| 46.09
|
CC(=CNC(=S)NO)C1CCC=C1
|
CC(=CNC(=S)NO)C1C=CCC1
| false
|
CCC(C)CCC(C)C1CCCC1
|
C1=CCCC1
| 198.291
| 56.2769
| 1.7097
| 2
| 3
| 27
| 44.29
|
NS(=O)(=O)CC(OC(=O)C=C)C=C
|
C=CC(=O)OC(C=C)CS(N)(=O)=O
| false
|
CCC(C)CC(CC)CC(C)(C)C
| 205.235
| 48.2482
| -0.4413
| 4
| 1
| 24
| 86.46
|
|
CCCN1C(=O)CC2NC2S1(=O)=O
|
CCCN1C(=O)CC2NC2S1(=O)=O
| true
|
CCCC1C(C)CC2CC2C1(C)C
|
O=C1CC2NC2S(=O)(=O)N1
| 204.251
| 46.2525
| -0.7436
| 4
| 1
| 25
| 76.39
|
CC1=C(O)C(=N)N(N1)S(=O)(=O)CO
|
Cc1[nH]n(S(=O)(=O)CO)c(=N)c1O
| false
|
CCC(C)(C)C1CC(C)C(C)C1C
|
N=c1cc[nH][nH]1
| 207.211
| 42.4428
| -1.56261
| 6
| 4
| 22
| 119.17
|
CC(C)=CCOC1CS(=O)(=O)NO1
|
CC(C)=CCOC1CS(=O)(=O)NO1
| true
|
CC(C)CCCC1CCC(C)(C)C1
|
O=S1(=O)CCON1
| 207.251
| 47.1785
| 0.1599
| 4
| 1
| 26
| 64.63
|
CC1C(CN(C1CO)C(N)=S)C=O
|
CC1C(C=O)CN(C(N)=S)C1CO
| false
|
CCC1CC(C(C)C)C(CC)C1C
|
C1CCNC1
| 202.279
| 53.0832
| -0.6423
| 3
| 2
| 27
| 66.56
|
CC(C=NO)=C(C)S(=O)(=O)C(N)=N
|
CC(C=NO)=C(C)S(=O)(=O)C(=N)N
| false
|
CCCC(C)C(C)C(C)(C)C(C)C
| 205.239
| 49.4864
| 0.04857
| 5
| 3
| 24
| 116.6
|
|
COCC(C=O)C1=CSC(N1)=NC
|
CN=c1[nH]c(C(C=O)COC)cs1
| false
|
CCCC(CC)C1CCC(CC)C1
|
N=c1[nH]ccs1
| 200.263
| 50.8377
| 0.5356
| 4
| 1
| 25
| 54.45
|
ON=C1CCN2N1CC1=C2N=CS1
|
ON=C1CCN2c3ncsc3CN12
| false
|
CCC1CCC2C3CCCC3CC12
|
N=C1CCN2c3ncsc3CN12
| 196.235
| 48.8415
| 0.8715
| 5
| 1
| 21
| 51.96
|
NC(=O)CC1=C(NC(N)=O)SC=C1
|
NC(=O)Cc1ccsc1NC(N)=O
| false
|
CC(C)CC1CCCC1CC(C)C
|
c1ccsc1
| 199.235
| 50.4235
| 0.2665
| 3
| 3
| 22
| 98.21
|
C1C2C1C1(NCC=C1)C1=C2SN=N1
|
C1=CC2(NC1)c1nnsc1C1CC12
| false
|
C1CC2C3CC3C3(CCCC3)C2C1
|
C1=CC2(NC1)c1nnsc1C1CC12
| 191.259
| 49.5777
| 1.0099
| 4
| 1
| 22
| 37.81
|
ON1CCOC2=C(O)SC(=C2)N=C1
|
Oc1sc2cc1OCCN(O)C=N2
| false
|
CC1CCCC2CC(CC1)CC2C
|
C1=Nc2cc(cs2)OCCN1
| 200.219
| 48.1233
| 1.1971
| 6
| 2
| 21
| 65.29
|
CC(=C)C1=C2SNC(=N)N2C(C)=C1
|
C=C(C)c1cc(C)n2c(=N)[nH]sc12
| false
|
CC(C)C1CC(C)C2C(C)CCC12
|
N=c1[nH]sc2cccn12
| 193.275
| 54.9244
| 2.14989
| 3
| 2
| 24
| 44.05
|
CCNC(=S)NC1=C(C)NC(O)=C1
|
CCNC(=S)Nc1cc(O)[nH]c1C
| false
|
CCCC(C)CC1CC(C)CC1C
|
c1cc[nH]c1
| 199.279
| 57.0919
| 1.33502
| 2
| 4
| 26
| 60.08
|
OC1=C(Cl)C(=CO1)C1=CCC(=O)C1
|
O=C1CC=C(c2coc(O)c2Cl)C1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=C1CC=C(c2ccoc2)C1
| 198.605
| 47.6008
| 2.3849
| 3
| 1
| 20
| 50.44
|
CC1C2=C(CS1(=O)=O)C(CO)=CO2
|
CC1c2occ(CO)c2CS1(=O)=O
| false
|
CCC1CCC2C1CC(C)(C)C2C
|
O=S1(=O)Cc2ccoc2C1
| 202.231
| 45.6696
| 0.7613
| 4
| 1
| 23
| 67.51
|
COC=C1CN(O)C(=S)NC1C=O
|
COC=C1CN(O)C(=S)NC1C=O
| true
|
CCCC1CC(C)C(C)CC1CC
|
C=C1CNC(=S)NC1
| 202.235
| 49.1702
| -0.3365
| 4
| 2
| 23
| 61.8
|
C=CC1=C2C(=NS1)C1CC1S2(=O)=O
|
C=Cc1snc2c1S(=O)(=O)C1CC21
| false
|
CCC1CCC2C3CC3C(C)(C)C12
|
O=S1(=O)c2csnc2C2CC21
| 213.283
| 50.5368
| 1.4293
| 4
| 0
| 20
| 47.03
|
CC1=CN(C(N)=S)C(=O)C(O)C1O
|
CC1=CN(C(N)=S)C(=O)C(O)C1O
| true
|
CC(C)C1CC(C)C(C)C(C)C1C
|
O=C1CCC=CN1
| 202.235
| 49.402
| -1.3022
| 4
| 3
| 23
| 86.79
|
CC=CN(C=O)C=NNS(C)(=O)=O
|
CC=CN(C=O)C=NNS(C)(=O)=O
| true
|
CCCC(CC)CCCC(C)(C)C
| 205.239
| 49.1885
| -0.5291
| 4
| 1
| 24
| 78.84
|
|
CC(=O)NC1=CC(Cl)=C(NC=O)N1
|
CC(=O)Nc1cc(Cl)c(NC=O)[nH]1
| false
|
CCCC1CC(CC(C)C)CC1C
|
c1cc[nH]c1
| 201.613
| 49.7931
| 1.1948
| 2
| 3
| 21
| 73.99
|
CC12CCCCC1ONC(=S)NO2
|
CC12CCCCC1ONC(=S)NO2
| true
|
CC1CCC2CCCCC2(C)CC1
|
S=C1NOC2CCCCC2ON1
| 202.279
| 51.7004
| 1.0286
| 3
| 2
| 27
| 42.52
|
CC(=N)NC1CC1(C)CS(O)(=O)=O
|
CC(=N)NC1CC1(C)CS(=O)(=O)O
| false
|
CC(C)CC1CC1(C)CC(C)(C)C
|
C1CC1
| 206.267
| 49.464
| 0.23957
| 3
| 3
| 27
| 90.25
|
CNC1(C(C)CC1O)C1=CC=CS1
|
CNC1(c2cccs2)C(C)CC1O
| false
|
CCC1(C2CCCC2)C(C)CC1C
|
c1csc(C2CCC2)c1
| 197.303
| 54.8445
| 1.5635
| 3
| 2
| 28
| 32.26
|
CC1=CNC2=C1SC(=C2)C(=O)NO
|
Cc1c[nH]c2cc(C(=O)NO)sc12
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1cc2sccc2[nH]1
| 196.231
| 50.1654
| 1.65682
| 3
| 3
| 21
| 65.12
|
CN1CC2(C)C(C=CC=O)N2C1=S
|
CN1CC2(C)C(C=CC=O)N2C1=S
| true
|
CCCCC1C2C(C)C(C)CC12C
|
S=C1NCC2CN12
| 196.275
| 54.464
| 0.4147
| 2
| 0
| 25
| 23.32
|
OC1CC2OCC1(O)C=CS2(=O)=O
|
O=S1(=O)C=CC2(O)COC1CC2O
| false
|
CC1CC2CCC1(C)CCC2(C)C
|
O=S1(=O)C=CC2CCC1OC2
| 206.219
| 43.3734
| -1.2331
| 5
| 2
| 23
| 83.83
|
CC1C2(CO)CC2(C)N(C)S1(=O)=O
|
CC1C2(CO)CC2(C)N(C)S1(=O)=O
| true
|
CCC12CC1(C)C(C)C(C)(C)C2C
|
O=S1(=O)CC2CC2N1
| 205.279
| 48.6856
| -0.2088
| 3
| 1
| 28
| 57.61
|
CCOCON1CC(=C)N(O)C1=S
|
C=C1CN(OCOCC)C(=S)N1O
| false
|
CCCCCC1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 204.251
| 49.6475
| 0.7174
| 4
| 1
| 25
| 45.17
|
CC1=C2SN=C(C=C)N2C(S1)=NN
|
C=Cc1nsc2c(C)sc(=NN)n12
| false
|
CCC1CCC2C(C)CC(CC)C12
|
N=c1scc2sncn12
| 212.303
| 55.5244
| 1.18312
| 6
| 1
| 21
| 55.68
|
CCS(=O)(=O)C1CN2CC3C(C2)N13
|
CCS(=O)(=O)C1CN2CC3C(C2)N31
| false
|
CCC(C)(C)C1CC2CC3C(C2)C31
|
C1CN2C3CN1CC32
| 202.279
| 49.1038
| -0.8708
| 4
| 0
| 27
| 40.39
|
CONC1=NC2=C(Cl)C=CC=C2O1
|
CONc1nc2c(Cl)cccc2o1
| false
|
CCCC1CC2CCCC(C)C2C1
|
c1ccc2ocnc2c1
| 198.609
| 49.6507
| 2.4545
| 4
| 1
| 20
| 47.29
|
NC1=C(OC=N1)C1=CCS(=O)(=O)O1
|
Nc1ncoc1C1=CCS(=O)(=O)O1
| false
|
CC1CCCC1C1CCC(C)(C)C1
|
O=S1(=O)CC=C(c2cnco2)O1
| 202.191
| 43.7642
| -0.0423
| 6
| 1
| 19
| 95.42
|
CS(=O)(=O)NC(=C)C(N)C(O)C=C
|
C=CC(O)C(N)C(=C)NS(C)(=O)=O
| false
|
CCC(C)C(C)C(C)CC(C)(C)C
| 206.267
| 51.2987
| -1.0765
| 4
| 3
| 27
| 92.42
|
|
CCC#CCCOCC1=NSC=N1
|
CCC#CCCOCc1ncsn1
| false
|
CCCCCCCCC1CCCC1
|
c1ncsn1
| 196.275
| 52.249
| 1.8582
| 4
| 0
| 25
| 35.01
|
C=C1CS(=O)(=O)C=C1NC1CCC1
|
C=C1CS(=O)(=O)C=C1NC1CCC1
| true
|
CC1CC(C)(C)CC1CC1CCC1
|
C=C1CS(=O)(=O)C=C1NC1CCC1
| 199.275
| 51.7845
| 0.9545
| 3
| 1
| 26
| 46.17
|
CN1C2CNC(C1=N)S(=O)(=O)CC2
|
CN1C(=N)C2NCC1CCS2(=O)=O
| false
|
CC1C2CCC(C1C)C(C)(C)CC2
|
N=C1NC2CCS(=O)(=O)C1NC2
| 203.267
| 49.4722
| -0.98813
| 4
| 2
| 26
| 73.26
|
NCC1C(O)C2C1N=C1SN=CN21
|
NCC1C(O)C2C1N=C1SN=CN12
| false
|
CCC1C(C)C2C3CCCC3CC12
|
C1=NSC2=NC3CCC3N12
| 198.251
| 51.4842
| -0.9653
| 6
| 2
| 23
| 74.21
|
CCN1C=C(Cl)C2=C(SC=N2)C1=O
|
CCn1cc(Cl)c2ncsc2c1=O
| false
|
CCC1CC(C)C2CCCC2C1C
|
O=c1[nH]ccc2ncsc12
| 214.677
| 54.564
| 2.1313
| 4
| 0
| 20
| 34.89
|
C=NN1CC2(CCC(=C)C2)NC1=S
|
C=NN1CC2(CCC(=C)C2)NC1=S
| true
|
CCC1CC2(CCC(C)C2)CC1C
|
C=C1CCC2(CNC(=S)N2)C1
| 195.291
| 57.7107
| 1.271
| 2
| 1
| 26
| 27.63
|
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