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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)C1CCC2=C1C(SN2)=NO
|
C=C(C)C1CCc2[nH]sc(=NO)c21
| false
|
CCC1CCC2CCC(C(C)C)C12
|
N=c1s[nH]c2c1CCC2
| 196.275
| 51.8952
| 1.972
| 3
| 2
| 25
| 48.38
|
O=CCC1CC2CC3=NSN=C3N12
|
O=CCC1CC2Cc3nsnc3N12
| false
|
CCCC1CC2CC3CCCC3C12
|
C1CN2c3nsnc3CC12
| 195.247
| 48.966
| 0.6305
| 5
| 0
| 22
| 46.09
|
CC(C)=CN1C(N)=C(Cl)C(O)=C1O
|
CC(C)=Cn1c(N)c(Cl)c(O)c1O
| false
|
CC(C)CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 202.641
| 52.805
| 2.0156
| 4
| 3
| 24
| 71.41
|
CC1CCNC(=S)NOC2CC1C2
|
CC1CCNC(=S)NOC2CC1C2
| true
|
CC1CCCC(C)C2CC(CC1)C2
|
S=C1NCCCC2CC(C2)ON1
| 200.307
| 55.1144
| 1.2005
| 2
| 2
| 29
| 33.29
|
CC(N)C(C)NC(=S)N(C=O)N=C
|
C=NN(C=O)C(=S)NC(C)C(C)N
| false
|
CCC(CC)C(C)CC(C)C(C)C
| 202.283
| 56.2971
| -0.3294
| 4
| 2
| 27
| 70.72
|
|
CCNC(C=NN)C1=COC=C1Cl
|
CCNC(C=NN)c1cocc1Cl
| false
|
CCCC(CCC)C1CCCC1C
|
c1ccoc1
| 201.657
| 52.8151
| 1.5281
| 4
| 2
| 25
| 63.55
|
N#CC1=CSC2=C1C(NC2)C1CN1
|
N#Cc1csc2c1C(C1CN1)NC2
| false
|
CCC1CCC2CCC(C3CC3)C12
|
c1cc2c(s1)CNC2C1CN1
| 191.259
| 50.4054
| 0.73588
| 4
| 2
| 22
| 57.76
|
CC(O)C1C=CCN=C2SN=CN12
|
CC(O)C1C=CCN=C2SN=CN21
| false
|
CC(C)C1CCCCC2CCCC21
|
C1=CCN2C=NSC2=NC1
| 197.263
| 54.8328
| 0.6537
| 5
| 1
| 24
| 48.19
|
CCNC1=CC=C(NC(C)CO)S1
|
CCNc1ccc(NC(C)CO)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1ccsc1
| 200.307
| 58.6532
| 1.9726
| 4
| 3
| 29
| 44.29
|
COC1CC(N)C2=C(C1)C(Cl)=CS2
|
COC1Cc2c(Cl)csc2C(N)C1
| false
|
CCC1CC(C)C2CCC(C)C2C1
|
c1cc2c(s1)CCCC2
| 217.721
| 55.3754
| 2.3625
| 3
| 1
| 25
| 35.25
|
CC1=NC(=C)C(OS(=O)(=O)N1)C=O
|
C=C1N=C(C)NS(=O)(=O)OC1C=O
| false
|
CCC1CC(C)(C)CC(C)CC1C
|
C=C1COS(=O)(=O)NC=N1
| 204.207
| 45.2415
| -0.6494
| 5
| 1
| 21
| 84.83
|
COC1=C(C#C)S(=O)(=O)OC1C#N
|
C#CC1=C(OC)C(C#N)OS1(=O)=O
| false
|
CCC1CC(C)(C)C(CC)C1CC
|
O=S1(=O)C=CCO1
| 199.187
| 42.2738
| -0.27022
| 5
| 0
| 18
| 76.39
|
NCC1=CC(=NS1)N1CC1CC#C
|
C#CCC1CN1c1cc(CN)sn1
| false
|
CCCC1CC1C1CCC(CC)C1
|
c1cc(N2CC2)ns1
| 193.275
| 54.5894
| 0.8137
| 4
| 1
| 24
| 41.92
|
CC1(CC2=C(OC1=C)SC=N2)C=O
|
C=C1Oc2scnc2CC1(C)C=O
| false
|
CCC1(C)CC2CCCC2CC1C
|
C=C1CCc2ncsc2O1
| 195.243
| 49.757
| 1.7969
| 4
| 0
| 22
| 39.19
|
CCC1CC2=CCC(=N)N2C(=S)N1
|
CCC1CC2=CCC(=N)N2C(=S)N1
| true
|
CCC1CC(C)C2C(C)CCC2C1
|
N=C1CC=C2CCNC(=S)N12
| 195.291
| 56.6954
| 1.61007
| 2
| 2
| 26
| 39.12
|
CC=CC1=CC(C#C)=C(S1)C(C)=C
|
C#Cc1cc(C=CC)sc1C(=C)C
| false
|
CCCC1CC(CC)C(C(C)C)C1
|
c1ccsc1
| 188.295
| 61.67
| 3.7956
| 1
| 0
| 25
| 0
|
CN(C(=N)C1CN1C=O)S(C)(=O)=O
|
CN(C(=N)C1CN1C=O)S(C)(=O)=O
| true
|
CCC1CC1C(C)C(C)C(C)(C)C
|
C1CN1
| 205.239
| 46.8915
| -1.30433
| 4
| 1
| 24
| 81.31
|
CCC1CC(=C)OC1ONC(N)=S
|
C=C1CC(CC)C(ONC(N)=S)O1
| false
|
CCC1CC(C)CC1CCC(C)C
|
C=C1CCCO1
| 202.279
| 53.4171
| 1.0375
| 3
| 2
| 27
| 56.51
|
CN1OC2=C(C1=O)C(N)=C(S2)C#N
|
Cn1oc2sc(C#N)c(N)c2c1=O
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
O=c1[nH]oc2sccc12
| 195.203
| 48.4594
| 0.64688
| 6
| 1
| 18
| 84.95
|
CN1C=CC2=C(SN=N2)C(=C)C1=O
|
C=C1C(=O)N(C)C=Cc2nnsc21
| false
|
CC1CCC2CCCC2C(C)C1C
|
C=C1C(=O)NC=Cc2nnsc21
| 193.231
| 50.747
| 0.994
| 4
| 0
| 20
| 46.09
|
CCC1=CNSC1=NC1COC1=O
|
CCc1c[nH]sc1=NC1COC1=O
| false
|
CCC1CCCC1CC1CCC1C
|
O=C1OCC1N=c1cc[nH]s1
| 198.247
| 48.3577
| 0.4647
| 4
| 1
| 23
| 54.45
|
CCN1SC(C)=C(O)C1=NCCN
|
CCn1sc(C)c(O)c1=NCCN
| false
|
CCCCC1C(CC)CC(C)C1C
|
N=c1ccs[nH]1
| 201.295
| 53.8692
| 0.44292
| 5
| 2
| 28
| 63.54
|
OCC(CC1CCN1)CS(O)(=O)=O
|
O=S(=O)(O)CC(CO)CC1CCN1
| false
|
CCC(CC1CCC1)CC(C)(C)C
|
C1CNC1
| 209.267
| 48.0161
| -0.7653
| 4
| 3
| 28
| 86.63
|
O=S1(=O)CC2CC3=NNCC3=CC12
|
O=S1(=O)CC2CC3=NNCC3=CC21
| false
|
CC1(C)CC2CC3CCCC3CC21
|
O=S1(=O)CC2CC3=NNCC3=CC21
| 198.247
| 49.2025
| -0.3111
| 4
| 1
| 23
| 58.53
|
CCC(=O)CC1=C(C=O)C(N)=CS1
|
CCC(=O)Cc1scc(N)c1C=O
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1ccsc1
| 197.259
| 53.1209
| 1.6644
| 4
| 1
| 24
| 60.16
|
CC(=CCO)C(=C)CC1=CC=NS1
|
C=C(Cc1ccns1)C(C)=CCO
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1cnsc1
| 195.287
| 55.8008
| 2.1804
| 3
| 1
| 26
| 33.12
|
CNCCC(C)N1NSC(=O)C1=O
|
CNCCC(C)n1[nH]sc(=O)c1=O
| false
|
CCCCC(C)C1CCC(C)C1C
|
O=c1[nH][nH]sc1=O
| 203.267
| 52.4544
| -0.2314
| 5
| 2
| 26
| 66.89
|
N=CNC(=O)CC1=C(SC=C1)C#N
|
N#Cc1sccc1CC(=O)NC=N
| false
|
CCCC(C)CC1CCCC1CC
|
c1ccsc1
| 193.231
| 49.6644
| 0.88555
| 4
| 2
| 20
| 76.74
|
CC(O)C(=C)C=CS(=O)(=O)CC=O
|
C=C(C=CS(=O)(=O)CC=O)C(C)O
| false
|
CCCC(C)(C)CCC(C)C(C)C
| 204.247
| 49.8116
| 0.0508
| 4
| 1
| 25
| 71.44
|
|
C=CCC1OS(=O)(=O)NCC2NC12
|
C=CCC1OS(=O)(=O)NCC2NC21
| false
|
CCCC1CC(C)(C)CCC2CC21
|
O=S1(=O)NCC2NC2CO1
| 204.251
| 47.3212
| -0.8639
| 4
| 2
| 25
| 77.34
|
CNCC(OC1=NC(C)=CS1)C#C
|
C#CC(CNC)Oc1nc(C)cs1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1cscn1
| 196.275
| 54.0267
| 1.05152
| 4
| 1
| 25
| 34.15
|
O=CS(=O)(=O)NC=CCCC1CC1
|
O=CS(=O)(=O)NC=CCCC1CC1
| true
|
CCC(C)(C)CCCCCC1CC1
|
C1CC1
| 203.263
| 49.904
| 0.7999
| 3
| 1
| 26
| 63.24
|
CC1(COCS(=O)(=O)CC#N)CN1
|
CC1(COCS(=O)(=O)CC#N)CN1
| true
|
CCCC(C)(C)CCCC1(C)CC1
|
C1CN1
| 204.251
| 46.6265
| -0.73922
| 5
| 1
| 25
| 89.1
|
O=CC12OS(=O)(=O)NC3C1CCC23
|
O=CC12OS(=O)(=O)NC3C1CCC32
| false
|
CCC12CC(C)(C)CC3C1CCC32
|
O=S1(=O)NC2C3CCC2C3O1
| 203.219
| 41.9375
| -0.8029
| 4
| 1
| 22
| 72.47
|
CCC1=C(O)C(=NOC)N(S1)C=C
|
C=Cn1sc(CC)c(O)c1=NOC
| false
|
CCCC1C(CC)CC(CC)C1C
|
N=c1ccs[nH]1
| 200.263
| 52.3108
| 1.3802
| 5
| 1
| 25
| 46.75
|
NCC1=C(Cl)C(NC=O)=C(O1)C=C
|
C=Cc1oc(CN)c(Cl)c1NC=O
| false
|
CCCC1C(CC)CC(CC)C1C
|
c1ccoc1
| 200.625
| 51.3871
| 1.603
| 3
| 2
| 22
| 68.26
|
CC(=C)C1(CC=O)CN1S(C)(=O)=O
|
C=C(C)C1(CC=O)CN1S(C)(=O)=O
| false
|
CCCC1(C(C)C)CC1C(C)(C)C
|
C1CN1
| 203.263
| 49.7758
| 0.1655
| 3
| 0
| 26
| 54.22
|
CCC1=NC(CON1)S(=O)(=O)NO
|
CCC1=NC(S(=O)(=O)NO)CON1
| false
|
CCC1CCCC(C(C)(C)CC)C1
|
C1=NCCON1
| 209.227
| 44.4437
| -1.0356
| 6
| 3
| 24
| 100.02
|
NC(=N)C#CS(=O)(=O)C=COC=C
|
C=COC=CS(=O)(=O)C#CC(=N)N
| false
|
CCCCCC(C)(C)CCC(C)C
| 200.219
| 49.0319
| -0.07063
| 4
| 2
| 21
| 93.24
|
|
S=C1NCC=NN1C1(CC1)C1CN1
|
S=C1NCC=NN1C1(C2CN2)CC1
| false
|
CC1CCCCC1C1(C2CC2)CC1
|
S=C1NCC=NN1C1(C2CN2)CC1
| 196.279
| 54.6874
| -0.3333
| 3
| 2
| 25
| 49.57
|
N=C1NC(C(=O)N2CC2)S(=O)(=O)O1
|
N=C1NC(C(=O)N2CC2)S(=O)(=O)O1
| true
|
CC1CC(C(C)C2CC2)C(C)(C)C1
|
N=C1NC(C(=O)N2CC2)S(=O)(=O)O1
| 205.195
| 41.2352
| -1.96093
| 5
| 2
| 20
| 99.33
|
CCC1=NSC(C2CC(N)C2)=C1Cl
|
CCc1nsc(C2CC(N)C2)c1Cl
| false
|
CCC1CCC(C2CC(C)C2)C1C
|
c1cc(C2CCC2)sn1
| 216.737
| 56.4524
| 2.5636
| 3
| 1
| 26
| 38.91
|
CC1C(C)(C)N(C)CC=CS1(=O)=O
|
CC1C(C)(C)N(C)CC=CS1(=O)=O
| true
|
CC1CCCC(C)(C)C(C)C1(C)C
|
O=S1(=O)C=CCNCC1
| 203.307
| 54.2308
| 1.0274
| 3
| 0
| 30
| 37.38
|
OCC1=NNC2(COC=C2)S1(=O)=O
|
O=S1(=O)C(CO)=NNC12C=COC2
| false
|
CCC1CCC2(CCCC2)C1(C)C
|
O=S1(=O)C=NNC12C=COC2
| 204.207
| 44.3993
| -1.4496
| 6
| 2
| 21
| 87.99
|
CC1C=CC2C(C=CC2=C)S1(=O)=O
|
C=C1C=CC2C1C=CC(C)S2(=O)=O
| false
|
CC1CCC2C1CCC(C)C2(C)C
|
C=C1C=CC2C1C=CCS2(=O)=O
| 196.271
| 53.0798
| 1.4703
| 2
| 0
| 25
| 34.14
|
OC1C2CC(CCO2)S(=O)(=O)C1=O
|
O=C1C(O)C2CC(CCO2)S1(=O)=O
| false
|
CC1C2CCCC(C2)C(C)(C)C1C
|
O=C1CC2CC(CCO2)S1(=O)=O
| 206.219
| 42.6956
| -1.1501
| 5
| 1
| 23
| 80.67
|
O=C1SNN=C1C12CN1CC1OC21
|
O=c1s[nH]nc1C12CN1CC1OC12
| false
|
CC1CCCC1C12CC1CC1CC12
|
O=c1s[nH]nc1C12CN1CC1OC12
| 197.219
| 44.6467
| -0.8767
| 5
| 1
| 20
| 61.29
|
CC1CC1C1(C)CCN1C(=S)NN
|
CC1CC1C1(C)CCN1C(=S)NN
| true
|
CCC(C)C1CCC1(C)C1CC1C
|
C1CC(C2CC2)N1
| 199.323
| 56.9201
| 0.855
| 2
| 2
| 30
| 41.29
|
O=CC12OC1C1NC1C1=NSN=C21
|
O=CC12OC1C1NC1c1nsnc12
| false
|
CCC12CC1C1CC1C1CCCC12
|
n1snc2c1C1NC1C1OC21
| 195.203
| 42.1887
| -0.6424
| 6
| 1
| 18
| 77.32
|
CCC(COC)(NS(N)(=O)=O)C#C
|
C#CC(CC)(COC)NS(N)(=O)=O
| false
|
CCCC(CC)(CC)CC(C)(C)C
| 206.267
| 49.9739
| -0.7921
| 3
| 2
| 27
| 81.42
|
|
CC1C(N)CC2=C1SN(C=N)C2=N
|
CC1c2sn(C=N)c(=N)c2CC1N
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
N=c1[nH]sc2c1CCC2
| 196.279
| 52.4398
| 0.47114
| 5
| 3
| 25
| 78.65
|
CC1CC=CC(=N)N2SN=CC2=N1
|
CC1CC=CC(=N)N2SN=CC2=N1
| true
|
CC1CCCC(C)C2CCCC2C1
|
N=C1C=CCCN=C2C=NSN12
| 194.263
| 56.3027
| 1.66017
| 4
| 1
| 23
| 51.81
|
CC1CNN2C1C=C(C=O)S2(=O)=O
|
CC1CNN2C1C=C(C=O)S2(=O)=O
| true
|
CCC1CC2C(C)CCC2C1(C)C
|
O=S1(=O)C=CC2CCNN21
| 202.235
| 45.8605
| -0.7625
| 4
| 1
| 23
| 66.48
|
CCN=C(CC)NC1=COC(=O)S1
|
CCN=C(CC)Nc1coc(=O)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
O=c1occs1
| 200.263
| 54.7447
| 1.9416
| 4
| 1
| 25
| 54.6
|
OC1C2CN3N=CCC3C1S2(=O)=O
|
O=S1(=O)C2CN3N=CCC3C1C2O
| false
|
CC1C2CC3CCCC3C1C2(C)C
|
O=S1(=O)C2CC1C1CC=NN1C2
| 202.235
| 46.1056
| -1.4134
| 5
| 1
| 23
| 69.97
|
NS(=O)(=O)C1=CC2=C(O1)C=CC2=C
|
C=C1C=Cc2oc(S(N)(=O)=O)cc21
| false
|
CC1CCC2CC(C(C)(C)C)CC12
|
C=C1C=Cc2occc21
| 197.215
| 48.1492
| 0.967
| 3
| 1
| 20
| 73.3
|
CC(N)C(C(N)=N)C1=CC(Cl)=CO1
|
CC(N)C(C(=N)N)c1cc(Cl)co1
| false
|
CC1CCC(C(C(C)C)C(C)C)C1
|
c1ccoc1
| 201.657
| 52.0225
| 1.29977
| 3
| 3
| 25
| 89.03
|
CNC(=S)NC1=CC=C(C)CCO1
|
CNC(=S)NC1=CC=C(C)CCO1
| true
|
CCC(C)CC1CCCC(C)CC1
|
C1=CCCOC=C1
| 198.291
| 57.2024
| 1.2883
| 2
| 2
| 27
| 33.29
|
CC1CNC2C1C21N=CNS1(=O)=O
|
CC1CNC2C1C21N=CNS1(=O)=O
| true
|
CC1CCC2C1C21CCCC1(C)C
|
O=S1(=O)NC=NC12C1CCNC12
| 201.251
| 47.7232
| -1.1183
| 4
| 2
| 24
| 70.56
|
C=COC1=COC2=CS(=O)(=O)NC12
|
C=COC1=COC2=CS(=O)(=O)NC12
| true
|
CCCC1CCC2CC(C)(C)CC12
|
O=S1(=O)C=C2OC=CC2N1
| 201.203
| 44.3765
| 0.1611
| 4
| 1
| 20
| 64.63
|
CNC(=S)N(C(N)=N)C(C)=C(C)C
|
CNC(=S)N(C(=N)N)C(C)=C(C)C
| false
|
CCC(C)C(C(C)C)C(C)C(C)C
| 200.311
| 59.4588
| 0.99997
| 2
| 3
| 29
| 65.14
|
|
CC(CNC(=O)S(C)(=O)=O)C(C)=O
|
CC(=O)C(C)CNC(=O)S(C)(=O)=O
| false
|
CC(C)C(C)CCC(C)C(C)(C)C
| 207.251
| 48.0875
| -0.0343
| 4
| 1
| 26
| 80.31
|
|
CC1CNC1C1=CSC2=C1N=CO2
|
CC1CNC1c1csc2ocnc12
| false
|
CC1CCC1C1CCC2CCCC21
|
c1nc2c(C3CCN3)csc2o1
| 194.259
| 51.7937
| 2.1697
| 4
| 1
| 23
| 38.06
|
OC1(CON=C1)S(=O)(=O)NCC=C
|
C=CCNS(=O)(=O)C1(O)C=NOC1
| false
|
CCCCC(C)(C)C1(C)CCCC1
|
C1=NOCC1
| 206.223
| 46.5133
| -1.2036
| 5
| 2
| 23
| 87.99
|
CCNCC(=C)C1=CSC(=N)N1N
|
C=C(CNCC)c1csc(=N)n1N
| false
|
CCCCC(C)C1CCC(C)C1C
|
N=c1[nH]ccs1
| 198.295
| 55.8918
| 0.36557
| 5
| 3
| 27
| 66.83
|
CC(CCNC1=CN=NS1)=CC#N
|
CC(=CC#N)CCNc1cnns1
| false
|
CCCC(C)CCCC1CCCC1
|
c1csnn1
| 194.263
| 52.3857
| 1.80998
| 5
| 1
| 23
| 61.6
|
CC1C(N1N=C)S(=O)(=O)C1CN1C
|
C=NN1C(C)C1S(=O)(=O)C1CN1C
| false
|
CCC1C(C)C1C(C)(C)C1CC1C
|
O=S(=O)(C1CN1)C1CN1
| 203.267
| 49.9758
| -0.6815
| 5
| 0
| 26
| 52.52
|
CN=CN1CC(CN(N)C1=S)C=C
|
C=CC1CN(N)C(=S)N(C=NC)C1
| false
|
CCCC1CC(CC)CC(C)C1C
|
S=C1NCCCN1
| 198.295
| 58.3004
| 0.2229
| 3
| 1
| 27
| 44.86
|
CCC1CN(N(C=O)C(N)=S)C1=O
|
CCC1CN(N(C=O)C(N)=S)C1=O
| true
|
CCC1CC(C(CC)C(C)C)C1C
|
O=C1CCN1
| 201.251
| 50.1824
| -0.5282
| 3
| 1
| 24
| 66.64
|
CCC(N)C1=NCCNS(=O)(=O)N1
|
CCC(N)C1=NCCNS(=O)(=O)N1
| true
|
CCC(C)C1CCCCC(C)(C)C1
|
O=S1(=O)NC=NCCN1
| 206.271
| 50.6266
| -1.4402
| 4
| 3
| 27
| 96.58
|
CN(C)C(=S)N(C)NCC(C)(C)O
|
CN(C)C(=S)N(C)NCC(C)(C)O
| true
|
CC(C)C(C)C(C)CCC(C)(C)C
| 205.327
| 58.3485
| 0.0402
| 3
| 2
| 32
| 38.74
|
|
CC(C1C(CO)N1C=N)S(N)(=O)=O
|
CC(C1C(CO)N1C=N)S(N)(=O)=O
| true
|
CCC1C(CC)C1C(C)C(C)(C)C
|
C1CN1
| 207.255
| 47.8537
| -1.68443
| 4
| 3
| 26
| 107.25
|
O=CC1C=C(C=O)C2CS(=O)(=O)N12
|
O=CC1=CC(C=O)N2C1CS2(=O)=O
| false
|
CCC1CC(CC)C2C1CC2(C)C
|
O=S1(=O)CC2C=CCN21
| 201.203
| 43.4128
| -1.2932
| 4
| 0
| 20
| 71.52
|
CC#CC(=CNNC(N)=S)C(O)=O
|
CC#CC(=CNNC(N)=S)C(=O)O
| false
|
CCCC(CCCC(C)C)C(C)C
| 199.235
| 52.2256
| -0.684
| 3
| 4
| 22
| 87.38
|
|
COC1CN(C(=S)NN)C(=C)CO1
|
C=C1COC(OC)CN1C(=S)NN
| false
|
CCC1CCC(C)C(C(C)CC)C1
|
C=C1COCCN1
| 203.267
| 52.5161
| -0.447
| 4
| 2
| 26
| 59.75
|
CNN1SC(C=O)=C(CC#C)C1=O
|
C#CCc1c(C=O)sn(NC)c1=O
| false
|
CCCC1C(CC)CC(CC)C1C
|
O=c1ccs[nH]1
| 196.231
| 51.7882
| 0.0713
| 5
| 1
| 21
| 51.1
|
CC1CNC2C(C)=CS(=O)(=O)C2=C1
|
CC1=CS(=O)(=O)C2=CC(C)CNC12
| false
|
CC1CCC2C(C)CC(C)(C)C2C1
|
O=S1(=O)C=CC2NCCC=C21
| 199.275
| 51.7145
| 0.8104
| 3
| 1
| 26
| 46.17
|
CS(=O)(=O)N1C2CCCC3NC3C12
|
CS(=O)(=O)N1C2CCCC3NC3C21
| false
|
CC(C)(C)C1C2CCCC3CC3C21
|
C1CC2NC2C2NC2C1
| 202.279
| 48.8215
| -0.4769
| 3
| 1
| 27
| 59.09
|
O=S1(=O)CC2C3OCC4CN4C1C23
|
O=S1(=O)CC2C3OCC4CN4C1C23
| true
|
CC1(C)CC2C3CCC4CC4C1C32
|
O=S1(=O)CC2C3OCC4CN4C1C23
| 201.247
| 44.7888
| -0.9301
| 4
| 0
| 24
| 46.38
|
COS(=O)(=O)N(C)C=NC(=O)CN
|
COS(=O)(=O)N(C)C=NC(=O)CN
| true
|
CCC(C)CCC(C)C(C)(C)CC
| 209.227
| 46.2452
| -1.677
| 5
| 1
| 24
| 102.06
|
|
NC1C=C2OC3=C(SC(N)=N3)C2=C1
|
Nc1nc2oc3c(c2s1)=CC(N)C=3
| false
|
CC1CC2CC3CC(C)CC3C2C1
|
C1=c2oc3ncsc3c2=CC1
| 193.231
| 52.4538
| -0.6266
| 5
| 2
| 20
| 78.07
|
CON=CS(=O)(=O)C1COCC1=C
|
C=C1COCC1S(=O)(=O)C=NOC
| false
|
CCCCC(C)(C)C1CCCC1C
|
C=C1CCOC1
| 205.235
| 48.1678
| -0.0541
| 5
| 0
| 24
| 64.96
|
CC(N)C1=CN(C=N)C(=S)N2CC12
|
CC(N)C1=CN(C=N)C(=S)N2CC12
| true
|
CCC1CC(C(C)C)C2CC2C1C
|
S=C1NC=CC2CN12
| 196.279
| 55.4471
| 0.10927
| 3
| 2
| 25
| 56.12
|
O=C1NC(=S)N2C1C=CC21COC1
|
O=C1NC(=S)N2C1C=CC21COC1
| true
|
CC1CC(C)C2C1CCC21CCC1
|
O=C1NC(=S)N2C1C=CC21COC1
| 196.231
| 49.0577
| -0.5895
| 3
| 1
| 21
| 41.57
|
CN1CC#CC=CC2=NNC(S2)=N1
|
CN1CC#CC=CC2=NNC(=N1)S2
| false
|
CC1CCCCCC2CCC(C1)C2
|
C1#CCNN=C2NN=C(C=C1)S2
| 192.247
| 55.1427
| 0.4123
| 5
| 1
| 21
| 39.99
|
COCC=C1CC2=CSC(O)=C2O1
|
COCC=C1Cc2csc(O)c2O1
| false
|
CCCCC1CC2CCC(C)C2C1
|
C=C1Cc2cscc2O1
| 198.243
| 50.2748
| 1.9189
| 4
| 1
| 23
| 38.69
|
CN1C(=CC2CCC2S1(=O)=O)C#N
|
CN1C(C#N)=CC2CCC2S1(=O)=O
| false
|
CCC1CC2CCC2C(C)(C)C1C
|
O=S1(=O)NC=CC2CCC21
| 198.247
| 46.8908
| 0.44768
| 3
| 0
| 23
| 61.17
|
O=CCNC1=CSC2=C1C1CC2N1
|
O=CCNc1csc2c1C1CC2N1
| false
|
CCCCC1CCC2C3CC(C3)C12
|
c1cc2c(s1)C1CC2N1
| 194.259
| 52.1074
| 1.448
| 4
| 2
| 23
| 41.13
|
CCC=CCC1=CC(=CS1)C(C)=O
|
CCC=CCc1cc(C(C)=O)cs1
| false
|
CCCCCC1CCC(C(C)C)C1
|
c1ccsc1
| 194.299
| 57.4585
| 3.4594
| 2
| 0
| 27
| 17.07
|
NC1CC2(O)CC1NNC(=S)NC2
|
NC1CC2(O)CNC(=S)NNC1C2
| false
|
CC1CCC2CC(C)(CC1)CC2C
|
S=C1NCC2CCC(C2)NN1
| 202.283
| 52.8193
| -1.8105
| 4
| 5
| 27
| 82.34
|
CC(=C)S(=O)(=O)C12CN1N=COC2
|
C=C(C)S(=O)(=O)C12COC=NN1C2
| false
|
CC(C)C(C)(C)C12CCCCC1C2
|
C1=NN2CC2CO1
| 202.235
| 47.6148
| -0.0798
| 5
| 0
| 23
| 58.74
|
CC1CC2C=CC1OS(=O)(=O)C2=C
|
C=C1C2C=CC(OS1(=O)=O)C(C)C2
| false
|
CC1CC2CCC1CC(C)(C)C2C
|
C=C1C2C=CC(CC2)OS1(=O)=O
| 200.259
| 49.3438
| 1.4409
| 3
| 0
| 25
| 43.37
|
CCC(C)N(CC#C)C1=NC=CS1
|
C#CCN(c1nccs1)C(C)CC
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cscn1
| 194.303
| 58.046
| 2.3812
| 3
| 0
| 27
| 16.13
|
OCC12C3C(CCN13)COS2(=O)=O
|
O=S1(=O)OCC2CCN3C2C31CO
| false
|
CCC12C3CCC(CCC1(C)C)C32
|
O=S1(=O)OCC2CCN3C2C31
| 205.235
| 43.2896
| -1.2609
| 5
| 1
| 24
| 66.61
|
CN1CCC23NC2C2=C(SC=C2)C13
|
CN1CCC23NC2c2ccsc2C13
| false
|
CC1CCC23CC2C2CCCC2C13
|
c1cc2c(s1)C1NCCC13NC23
| 192.287
| 52.9147
| 1.5214
| 3
| 1
| 25
| 25.18
|
NS(=O)(=O)C1CCC2(O)CC(C2)N1
|
NS(=O)(=O)C1CCC2(O)CC(C2)N1
| true
|
CC12CCC(C(C)(C)C)CC(C1)C2
|
C1CNC2CC(C1)C2
| 206.267
| 47.2367
| -1.1221
| 4
| 3
| 27
| 92.42
|
CC1N2CC(N)C2C2=NSC(O)=C12
|
CC1c2c(nsc2O)C2C(N)CN12
| false
|
CC1CCC2C1C(C)C1CC(C)C12
|
c1snc2c1CN1CCC21
| 197.263
| 49.6162
| 0.6073
| 5
| 2
| 24
| 62.38
|
NCC1(N)CC(O)(CS(O)(=O)=O)C1
|
NCC1(N)CC(O)(CS(=O)(=O)O)C1
| false
|
CCC1(C)CC(C)(CC(C)(C)C)C1
|
C1CCC1
| 210.255
| 46.5722
| -1.9447
| 5
| 4
| 27
| 126.64
|
CC12C=COC1CN(C=C2)C(N)=S
|
CC12C=COC1CN(C(N)=S)C=C2
| false
|
CC(C)C1CCC2(C)CCCC2C1
|
C1=CC2C=COC2CN1
| 196.275
| 54.7514
| 0.9781
| 2
| 1
| 25
| 38.49
|
CC1=C(N)C(=NC2=C1SC=C2)C#C
|
C#Cc1nc2ccsc2c(C)c1N
| false
|
CCC1CC2CCCC2C(C)C1C
|
c1cnc2ccsc2c1
| 188.255
| 56.7044
| 2.16822
| 3
| 1
| 21
| 38.91
|
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