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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1NN2C=CC=C2CCS1(=O)=O
|
N=C1Nn2cccc2CCS1(=O)=O
| false
|
CC1CC2CCCC2CCC1(C)C
|
N=C1Nn2cccc2CCS1(=O)=O
| 199.235
| 49.0102
| -0.06273
| 4
| 2
| 22
| 74.95
|
CN1N=C(C)C2C=CS(=O)(=O)CC12
|
CC1=NN(C)C2CS(=O)(=O)C=CC12
| false
|
CC1CC(C)C2CC(C)(C)CCC12
|
O=S1(=O)C=CC2C=NNC2C1
| 200.263
| 51.0768
| 0.2346
| 4
| 0
| 25
| 49.74
|
OC(=O)C#CC#CC1=CC(Cl)=CO1
|
O=C(O)C#CC#Cc1cc(Cl)co1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1ccoc1
| 194.573
| 46.0078
| 1.3725
| 2
| 1
| 16
| 50.44
|
CN1CCCNNC2=NSC(C1)=C2
|
CN1CCCNNc2cc(sn2)C1
| false
|
CC1CCCCCC2CCC(C1)C2
|
c1c2nsc1CNCCCNN2
| 198.295
| 54.6904
| 0.8951
| 5
| 2
| 27
| 40.19
|
O=C1NNC2=C(CN3CC13)SC=N2
|
O=C1NNc2ncsc2CN2CC12
| false
|
CC1CCC2CCCC2CC2CC12
|
O=C1NNc2ncsc2CN2CC12
| 196.235
| 48.0774
| -0.216
| 5
| 2
| 21
| 57.03
|
CCC=C(C=C)N1CCONC1=S
|
C=CC(=CCC)N1CCONC1=S
| false
|
CCCC(CC)C1CCCCC1C
|
S=C1NCCON1
| 198.291
| 56.9627
| 1.588
| 2
| 1
| 27
| 24.5
|
C=CC=CC1C2CC2C2=C1SC=N2
|
C=CC=CC1c2scnc2C2CC12
| false
|
CCCCC1C2CCCC2C2CC12
|
c1nc2c(s1)CC1CC21
| 189.283
| 55.04
| 3.086
| 2
| 0
| 24
| 12.89
|
C=CC(C=C)=C1COCCS1(=O)=O
|
C=CC(C=C)=C1COCCS1(=O)=O
| true
|
CCC(CC)C1CCCCC1(C)C
|
C=C1COCCS1(=O)=O
| 200.259
| 52.0258
| 1.0575
| 3
| 0
| 25
| 43.37
|
CC(C)N1OCC(O)C(=C)S1(=O)=O
|
C=C1C(O)CON(C(C)C)S1(=O)=O
| false
|
CC(C)C1CCC(C)C(C)C1(C)C
|
C=C1CCONS1(=O)=O
| 207.251
| 46.9936
| -0.1536
| 4
| 1
| 26
| 66.84
|
C(NC1=C2SC=CC2=CO1)C1CO1
|
c1cc2coc(NCC3CO3)c2s1
| false
|
C1CC2CCC(CCC3CC3)C2C1
|
c1cc2coc(NCC3CO3)c2s1
| 195.243
| 52.3207
| 2.305
| 4
| 1
| 22
| 37.7
|
CC(=N)N1C=CC(NC(N)=S)=C1C
|
CC(=N)n1ccc(NC(N)=S)c1C
| false
|
CC(C)CC1CCC(C(C)C)C1C
|
c1cc[nH]c1
| 196.279
| 58.3758
| 1.29729
| 3
| 3
| 25
| 66.83
|
CC=COC1=CC(Cl)=CC=CC1=N
|
CC=COc1cc(Cl)cccc1=N
| false
|
CCCCC1CC(C)CCCC1C
|
N=c1cccccc1
| 195.649
| 52.7487
| 2.73187
| 2
| 1
| 23
| 33.08
|
CC1NCC11CC=CC2=C1SN=C2
|
CC1NCC12CC=Cc1cnsc12
| false
|
CC1CCC12CCCC1CCCC12
|
C1=Cc2cnsc2C2(C1)CNC2
| 192.287
| 54.9077
| 1.7895
| 3
| 1
| 25
| 24.92
|
C=C1OCC2=C1OC1=C(C2)N=CS1
|
C=C1OCC2=C1Oc1scnc1C2
| false
|
CC1CCC2CC3CCCC3CC12
|
C=C1OCC2=C1Oc1scnc1C2
| 193.227
| 48.564
| 1.876
| 4
| 0
| 20
| 31.35
|
CC1=C(C2CO2)C(=CN1)S(N)(=O)=O
|
Cc1[nH]cc(S(N)(=O)=O)c1C1CO1
| false
|
CC1CCC(C(C)(C)C)C1C1CC1
|
c1cc(C2CO2)c[nH]1
| 202.235
| 45.5959
| 0.04182
| 3
| 2
| 23
| 88.48
|
CNC1=C(C=C(C1)OC)S(N)(=O)=O
|
CNC1=C(S(N)(=O)=O)C=C(OC)C1
| false
|
CCC1CC(CC)C(C(C)(C)C)C1
|
C1=CCC=C1
| 204.251
| 48.9019
| -0.3601
| 4
| 2
| 25
| 81.42
|
CC1=NOC2(C)CCC1S(=O)(=O)C2
|
CC1=NOC2(C)CCC1S(=O)(=O)C2
| true
|
CC1CCC2(C)CCC1C(C)(C)C2
|
O=S1(=O)CC2CCC1C=NO2
| 203.263
| 49.4078
| 0.7284
| 4
| 0
| 26
| 55.73
|
CNN=CNC(=S)NC1(C)CC1C
|
CNN=CNC(=S)NC1(C)CC1C
| true
|
CCCCCC(C)CC1(C)CC1C
|
C1CC1
| 200.311
| 58.6071
| 0.4117
| 3
| 3
| 29
| 48.45
|
CCS(=O)(=O)N(O)CCC=NOC
|
CCS(=O)(=O)N(O)CCC=NOC
| true
|
CCCCCCC(C)C(C)(C)CC
| 210.255
| 48.0713
| 0.0496
| 5
| 1
| 27
| 79.2
|
|
CC1=CCN(C(=S)NC=O)C(=N)N1
|
CC1=CCN(C(=S)NC=O)C(=N)N1
| true
|
CCCC(C)C1CCC(C)CC1C
|
N=C1NC=CCN1
| 198.251
| 53.1231
| -0.23893
| 3
| 3
| 23
| 68.22
|
CC(=C)C1=C2SN=C(C)N2C(=N)S1
|
C=C(C)c1sc(=N)n2c(C)nsc12
| false
|
CC(C)C1CC(C)C2C(C)CCC12
|
N=c1scc2sncn12
| 211.315
| 56.2457
| 2.27829
| 5
| 1
| 22
| 41.15
|
C=CC(ON1CC=CS1(=O)=O)C=C
|
C=CC(C=C)ON1CC=CS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 201.247
| 50.0328
| 0.8177
| 3
| 0
| 24
| 46.61
|
CC(C)CC1COC(C#C)S1(=O)=O
|
C#CC1OCC(CC(C)C)S1(=O)=O
| false
|
CCC1CCC(CC(C)C)C1(C)C
|
O=S1(=O)CCOC1
| 202.275
| 50.7358
| 0.8054
| 3
| 0
| 27
| 43.37
|
CC#CC1CN=C2N(O)C(=O)SN12
|
CC#CC1CN=C2N(O)C(=O)SN21
| false
|
CCCC1CCC2C(C)C(C)CC12
|
O=C1NC2=NCCN2S1
| 197.219
| 47.9915
| 0.5229
| 5
| 1
| 20
| 56.14
|
O=C1CS(=O)(=O)OC2CC1(C2)C#C
|
C#CC12CC(C1)OS(=O)(=O)CC2=O
| false
|
CCC12CC(CC(C)(C)CC1C)C2
|
O=C1CS(=O)(=O)OC2CC1C2
| 200.215
| 44.1668
| -0.3025
| 4
| 0
| 21
| 60.44
|
CCN=C1CN(C)CCS(=O)(=O)N1
|
CCN=C1CN(C)CCS(=O)(=O)N1
| true
|
CCCC1CC(C)CCC(C)(C)C1
|
N=C1CNCCS(=O)(=O)N1
| 205.283
| 52.3955
| -0.7304
| 4
| 1
| 28
| 61.77
|
COC1=CC(O)CNC(=S)NC=N1
|
COC1=CC(O)CNC(=S)NC=N1
| true
|
CCC1CCCC(C)CCC(C)C1
|
S=C1NC=NC=CCCN1
| 201.251
| 53.3272
| -0.6589
| 4
| 3
| 24
| 65.88
|
O=C1SN2C(=C1)C(=COC2=O)C#C
|
C#Cc1coc(=O)n2sc(=O)cc12
| false
|
CCC1CCC(C)C2CC(C)CC12
|
O=c1cc2ccoc(=O)n2s1
| 193.183
| 48.015
| 0.2955
| 5
| 0
| 16
| 51.69
|
CNC(=NC)C1=CSC(CO)=C1Cl
|
CN=C(NC)c1csc(CO)c1Cl
| false
|
CCC1CCC(C(CC)CC)C1C
|
c1ccsc1
| 218.709
| 56.7725
| 1.4896
| 3
| 2
| 24
| 44.62
|
ON1C2CC2C2=C(CC1=N)SC=N2
|
N=C1Cc2scnc2C2CC2N1O
| false
|
CC1CC2CCCC2C2CC2C1C
|
N=C1Cc2scnc2C2CC2N1
| 195.247
| 48.3162
| 1.22357
| 4
| 2
| 22
| 60.21
|
CC=C(CC(C)NN=C)S(C)(=O)=O
|
C=NNC(C)CC(=CC)S(C)(=O)=O
| false
|
CCCC(C)CC(CC)C(C)(C)C
| 204.295
| 55.3645
| 0.9186
| 4
| 1
| 29
| 58.53
|
|
OC12C=CCC=C1CCCS2(=O)=O
|
O=S1(=O)CCCC2=CCC=CC21O
| false
|
CC1(C)CCCC2CCCCC21C
|
O=S1(=O)CCCC2=CCC=CC21
| 200.259
| 49.8106
| 0.7699
| 3
| 1
| 25
| 54.37
|
NC(=S)NN1CCC2OC(CO)C12
|
NC(=S)NN1CCC2OC(CO)C21
| false
|
CCC1CC2CCC(CC(C)C)C12
|
C1CC2OCC2N1
| 203.267
| 50.7789
| -1.4314
| 4
| 3
| 26
| 70.75
|
CC1CON=CC(C1)NC(=S)NO
|
CC1CON=CC(NC(=S)NO)C1
| false
|
CCC(C)CC1CCCCC(C)C1
|
C1=NOCCCC1
| 203.267
| 52.6689
| 0.2505
| 4
| 3
| 26
| 65.88
|
CNCC1C(C=C)N1C1=CC=NS1
|
C=CC1C(CNC)N1c1ccns1
| false
|
CCCC1C(CC)C1C1CCCC1
|
c1cc(N2CC2)sn1
| 195.291
| 56.2927
| 1.1057
| 4
| 1
| 26
| 27.93
|
CC1(C)CCNC(=S)N1CC(N)=N
|
CC1(C)CCNC(=S)N1CC(=N)N
| false
|
CC(C)CC1C(C)CCCC1(C)C
|
S=C1NCCCN1
| 200.311
| 57.9168
| 0.28117
| 2
| 3
| 29
| 65.14
|
CCNCCN=C1OS(=O)(=O)C=N1
|
CCNCCN=C1N=CS(=O)(=O)O1
| false
|
CCCCCCC1CCC(C)(C)C1
|
N=C1N=CS(=O)(=O)O1
| 205.239
| 49.3425
| -0.6598
| 5
| 1
| 24
| 80.12
|
CN1C(CN)C2CC2C2=C1SN=C2
|
CN1c2sncc2C2CC2C1CN
| false
|
CCC1C(C)C2CCCC2C2CC12
|
c1nsc2c1C1CC1CN2
| 195.291
| 54.2074
| 1.0237
| 4
| 1
| 26
| 42.15
|
O=C1NSC(=N1)C1C2NC2C2OC12
|
O=c1nc(C2C3NC3C3OC32)s[nH]1
| false
|
CC1CCC(C2C3CC3C3CC32)C1
|
O=c1nc(C2C3NC3C3OC32)s[nH]1
| 197.219
| 44.8484
| -0.9636
| 5
| 2
| 20
| 80.22
|
CCC1NC(=S)NC11CCCC1O
|
CCC1NC(=S)NC12CCCC2O
| false
|
CCC1CC(C)CC12CCCC2C
|
S=C1NCC2(CCCC2)N1
| 200.307
| 55.5372
| 0.5263
| 2
| 3
| 29
| 44.29
|
CCCC(C)(C#C)C(C)S(N)(=O)=O
|
C#CC(C)(CCC)C(C)S(N)(=O)=O
| false
|
CCCC(C)(CC)C(C)C(C)(C)C
| 203.307
| 54.4172
| 1.103
| 2
| 1
| 30
| 60.16
|
|
C1C2=NOCON=C2C2=C1C=CS2
|
c1cc2c(s1)C1=NOCON=C1C2
| false
|
C1CCC2CC3CCCC3C2CC1
|
c1cc2c(s1)C1=NOCON=C1C2
| 194.215
| 49.032
| 1.3686
| 5
| 0
| 19
| 43.18
|
CC=CC1NCC1C=CS(O)(=O)=O
|
CC=CC1NCC1C=CS(=O)(=O)O
| false
|
CCCC1CCC1CCC(C)(C)C
|
C1CNC1
| 203.263
| 50.7833
| 0.552
| 3
| 2
| 26
| 66.4
|
CC1=NSC(=C1)C1CCCCC=C1
|
Cc1cc(C2C=CCCCC2)sn1
| false
|
CC1CCC(C2CCCCCC2)C1
|
C1=CC(c2ccns2)CCCC1
| 193.315
| 57.2
| 3.66532
| 2
| 0
| 28
| 12.89
|
CC12C(O)C1C=CS(=O)(=O)CC2=O
|
CC12C(=O)CS(=O)(=O)C=CC1C2O
| false
|
CC1CC(C)(C)CCC2C(C)C12C
|
O=C1CS(=O)(=O)C=CC2CC12
| 202.231
| 45.5376
| -0.5054
| 4
| 1
| 23
| 71.44
|
CN1CC(O)(C1)S(=O)(=O)CC(C)=C
|
C=C(C)CS(=O)(=O)C1(O)CN(C)C1
| false
|
CC(C)CC(C)(C)C1(C)CC(C)C1
|
C1CNC1
| 205.279
| 51.0476
| -0.3887
| 4
| 1
| 28
| 57.61
|
OC1C2CC1C1=CSC=C1C1NC21
|
OC1C2CC1C1NC1c1cscc12
| false
|
CC1C2CC1C1CC1C1CCCC21
|
c1scc2c1C1CC(C1)C1NC21
| 193.271
| 50.8385
| 1.239
| 3
| 2
| 24
| 42.17
|
COC(=O)C(C#CC)C1=NN=CS1
|
CC#CC(C(=O)OC)c1nncs1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1nncs1
| 196.231
| 48.116
| 0.818
| 5
| 0
| 21
| 52.08
|
CC12C3CC(O)C1N(C3)CS2(=O)=O
|
CC12C3CC(O)C1N(C3)CS2(=O)=O
| true
|
CC1CC2CC3CC(C)(C)C2(C)C13
|
O=S1(=O)CN2CC3CCC2C31
| 203.263
| 46.7996
| -0.804
| 4
| 1
| 26
| 57.61
|
NC(=O)NC1=C(N)SC(C=C)=C1Cl
|
C=Cc1sc(N)c(NC(N)=O)c1Cl
| false
|
CCC1CC(C)C(CC(C)C)C1C
|
c1ccsc1
| 217.681
| 57.0385
| 2.1173
| 3
| 3
| 21
| 81.14
|
CS(=O)(=O)N1CC(CC#C)NC1=O
|
C#CCC1CN(S(C)(=O)=O)C(=O)N1
| false
|
CCCC1CC(C)C(C(C)(C)C)C1
|
O=C1NCCN1
| 202.235
| 47.3195
| -0.6369
| 3
| 1
| 23
| 66.48
|
CC1=CCC2OC1(C2=O)S(N)(=O)=O
|
CC1=CCC2OC1(S(N)(=O)=O)C2=O
| false
|
CC1CCC2CC1(C(C)(C)C)C2C
|
O=C1C2C=CCC1O2
| 203.219
| 44.0922
| -0.7109
| 4
| 1
| 22
| 86.46
|
OC1=C(C#N)C(Cl)=C2CN=CNN12
|
N#Cc1c(Cl)c2n(c1O)NC=NC2
| false
|
CCC1C(C)C2CCCCC2C1C
|
C1=NCc2cccn2N1
| 196.597
| 47.3785
| 0.80418
| 5
| 2
| 18
| 73.34
|
CON(C(N)=S)C1=C(SC=C1)C#C
|
C#Cc1sccc1N(OC)C(N)=S
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1ccsc1
| 212.299
| 58.5274
| 1.3408
| 3
| 1
| 21
| 38.49
|
OS(=O)(=O)C1CCCC1N1CCC1
|
O=S(=O)(O)C1CCCC1N1CCC1
| false
|
CC(C)(C)C1CCCC1C1CCC1
|
C1CCC(N2CCC2)C1
| 205.279
| 49.1656
| 0.501
| 3
| 1
| 28
| 57.61
|
OC12C=NOC1COC1=C2SC=C1
|
OC12C=NOC1COc1ccsc12
| false
|
CC12CCCC1CCC1CCCC12
|
C1=NOC2COc3ccsc3C12
| 197.215
| 47.0758
| 0.7127
| 5
| 1
| 20
| 51.05
|
COC1C=CC2=C1SN1N=CN=C21
|
COC1C=Cc2c1sn1ncnc21
| false
|
CCC1CCC2C3CCCC3CC12
|
C1=Cc2c(sn3ncnc23)C1
| 193.231
| 49.648
| 1.5051
| 5
| 0
| 20
| 39.42
|
CC1CNC(=O)C(C1O)S(C)(=O)=O
|
CC1CNC(=O)C(S(C)(=O)=O)C1O
| false
|
CC1CCC(C)C(C(C)(C)C)C1C
|
O=C1CCCCN1
| 207.251
| 46.8123
| -1.4736
| 4
| 2
| 26
| 83.47
|
OC1C=CC2C(CN2S1(=O)=O)C=C
|
C=CC1CN2C1C=CC(O)S2(=O)=O
| false
|
CCC1CC2C1CCC(C)C2(C)C
|
O=S1(=O)CC=CC2CCN21
| 201.247
| 48.2476
| -0.3092
| 3
| 1
| 24
| 57.61
|
NC1C2CC2C(=CC1O)S(O)(=O)=O
|
NC1C(O)C=C(S(=O)(=O)O)C2CC21
| false
|
CC1CC(C(C)(C)C)C2CC2C1C
|
C1=CC2CC2CC1
| 205.235
| 45.2108
| -0.904
| 4
| 3
| 24
| 100.62
|
CC1CCC1(C)NC(=S)N(N)C=O
|
CC1CCC1(C)NC(=S)N(N)C=O
| true
|
CCC(C)C(C)CC1(C)CCC1C
|
C1CCC1
| 201.295
| 54.6271
| 0.3816
| 3
| 2
| 28
| 58.36
|
CC(C1CNC1=O)C1=C(Cl)C=CS1
|
CC(c1sccc1Cl)C1CNC1=O
| false
|
CC1CCCC1C(C)C1CCC1C
|
O=C1NCC1Cc1cccs1
| 215.705
| 54.2437
| 2.251
| 2
| 1
| 23
| 29.1
|
CC12CC1(CS(=O)(=O)O2)C(O)C=O
|
CC12CC1(C(O)C=O)CS(=O)(=O)O2
| false
|
CCC(C)C12CC(C)(C)CC1(C)C2
|
O=S1(=O)CC2CC2O1
| 206.219
| 42.3976
| -0.945
| 5
| 1
| 23
| 80.67
|
CC1=CC=CNC(=S)NC1C(N)=O
|
CC1=CC=CNC(=S)NC1C(N)=O
| true
|
CC1CCCCC(C)C(C(C)C)C1
|
S=C1NC=CC=CCN1
| 197.263
| 54.7488
| -0.222
| 2
| 3
| 24
| 67.15
|
COC(C)(C=NO)C1=CC=C(O)S1
|
COC(C)(C=NO)c1ccc(O)s1
| false
|
CCCC(C)(CC)C1CCC(C)C1
|
c1ccsc1
| 201.247
| 50.6233
| 1.7753
| 5
| 2
| 24
| 62.05
|
CC1C2C(=O)C3CN1C2(C)S3(=O)=O
|
CC1C2C(=O)C3CN1C2(C)S3(=O)=O
| true
|
CC1C2CC3C(C)C1C3(C)C2(C)C
|
O=C1C2CN3CC1S(=O)(=O)C23
| 201.247
| 45.7778
| -0.5974
| 4
| 0
| 24
| 54.45
|
CNC(=S)NOCC(N)C=C(C)C
|
CNC(=S)NOCC(N)C=C(C)C
| true
|
CCC(C)CCCC(C)CC(C)C
| 203.311
| 58.1518
| 0.3054
| 3
| 3
| 30
| 59.31
|
|
C=CC(=C)C1=NC(OCC=O)=CS1
|
C=CC(=C)c1nc(OCC=O)cs1
| false
|
CCCCC1CCC(C(C)CC)C1
|
c1cscn1
| 195.243
| 52.904
| 1.92
| 4
| 0
| 22
| 39.19
|
N=C1NCCC2(CS(=O)(=O)N2)C1=O
|
N=C1NCCC2(CS(=O)(=O)N2)C1=O
| true
|
CC1CCCC2(CC(C)(C)C2)C1C
|
N=C1NCCC2(CS(=O)(=O)N2)C1=O
| 203.223
| 45.0069
| -1.80213
| 4
| 3
| 22
| 99.12
|
OS(=O)(=O)CC12CC1C(=C)CC=C2
|
C=C1CC=CC2(CS(=O)(=O)O)CC12
| false
|
CC1CCCC2(CC(C)(C)C)CC12
|
C=C1CC=CC2CC12
| 200.259
| 49.8526
| 1.3966
| 2
| 1
| 25
| 54.37
|
COC1C(CO)(NS1(=O)=O)C1CN1
|
COC1C(CO)(C2CN2)NS1(=O)=O
| false
|
CCC1C(C)(C)CC1(CC)C1CC1
|
O=S1(=O)CC(C2CN2)N1
| 208.239
| 44.46
| -2.4052
| 5
| 3
| 25
| 97.57
|
ON1CC(NC1=S)C1CNCC=C1
|
ON1CC(C2C=CCNC2)NC1=S
| false
|
CC1CC(C2CCCCC2)CC1C
|
S=C1NCC(C2C=CCNC2)N1
| 199.279
| 53.5139
| -0.2901
| 3
| 3
| 26
| 47.53
|
CC(=O)C1=C2N=CNC(=O)C2=NS1
|
CC(=O)c1snc2c(=O)[nH]cnc12
| false
|
CC(C)C1CCC2C(C)CCCC12
|
O=c1[nH]cnc2csnc12
| 195.203
| 48.0402
| 0.5822
| 5
| 1
| 18
| 75.71
|
CC1=C(N)C(=NS1)C1=CCCC1N
|
Cc1snc(C2=CCCC2N)c1N
| false
|
CC1CCC(C2CCCC2C)C1C
|
C1=C(c2ccsn2)CCC1
| 195.291
| 56.4498
| 1.53822
| 4
| 2
| 26
| 64.93
|
CCC1(C)C(C#C)S(=O)(=O)C1(C)C
|
C#CC1C(C)(CC)C(C)(C)S1(=O)=O
| false
|
CCC1C(C)(C)C(C)(C)C1(C)CC
|
O=S1(=O)CCC1
| 200.303
| 54.0178
| 1.6115
| 2
| 0
| 29
| 34.14
|
CC1CC1CCOC1=NC(N)=NS1
|
CC1CC1CCOc1nc(N)ns1
| false
|
CC1CCC(CCCC2CC2C)C1
|
c1nsc(OCCC2CC2)n1
| 199.279
| 51.7044
| 1.5452
| 5
| 1
| 26
| 61.03
|
CC#CS(=O)(=O)C(C)(C=C)C(C)=C
|
C=CC(C)(C(=C)C)S(=O)(=O)C#CC
| false
|
CCCC(C)(C)C(C)(CC)C(C)C
| 198.287
| 55.7858
| 1.9028
| 2
| 0
| 27
| 34.14
|
|
CC(O)C1OCC2=C1NS(=O)(=O)C2
|
CC(O)C1OCC2=C1NS(=O)(=O)C2
| true
|
CC(C)C1CCC2CC(C)(C)CC21
|
O=S1(=O)CC2=C(COC2)N1
| 205.235
| 45.3693
| -1.0469
| 4
| 2
| 24
| 75.63
|
NC=NNC(CCO)CS(O)(=O)=O
|
NC=NNC(CCO)CS(=O)(=O)O
| false
|
CCCCC(CCC)CC(C)(C)C
| 211.243
| 47.7215
| -1.8832
| 5
| 4
| 26
| 125.01
|
|
OC1=C2C(NC1)=NC=C(O)S2(=O)=O
|
O=S1(=O)C(O)=CN=C2NCC(O)=C21
| false
|
CC1CCC2CCC(C)C(C)(C)C12
|
O=S1(=O)C=CN=C2NCC=C21
| 202.191
| 44.7241
| -0.457
| 6
| 3
| 19
| 98.99
|
CNC1CNC(=S)N(O)C(C1)=CC
|
CC=C1CC(NC)CNC(=S)N1O
| false
|
CCC1CCC(C)C(C)C(CC)C1
|
C=C1CCCNC(=S)N1
| 201.295
| 55.4479
| 0.4476
| 3
| 3
| 28
| 47.53
|
CC1C2C1C1=CSN=C1N=CN2N
|
CC1C2c3csnc3N=CN(N)C12
| false
|
CC1CCC2CCCC2C2C(C)C12
|
C1=Nc2nscc2C2CC2N1
| 194.263
| 51.9854
| 1.0941
| 5
| 1
| 23
| 54.51
|
COC12CCC(C)(C)C1NS2(=O)=O
|
COC12CCC(C)(C)C1NS2(=O)=O
| true
|
CCC12CCC(C)(C)C1CC2(C)C
|
O=S1(=O)NC2CCCC21
| 205.279
| 48.5985
| 0.4507
| 3
| 1
| 28
| 55.4
|
N=C1NC(=S)NC11CCC(=O)CC1
|
N=C1NC(=S)NC12CCC(=O)CC2
| false
|
CC1CCC2(CC1)CC(C)CC2C
|
N=C1NC(=S)NC12CCC(=O)CC2
| 197.263
| 52.8021
| 0.32327
| 3
| 3
| 24
| 64.98
|
CC=C1COC2=C1OC1=C2N=CS1
|
CC=C1COc2c1oc1scnc21
| false
|
CCC1CCC2C3CCCC3CC12
|
C=C1COc2c1oc1scnc21
| 193.227
| 51.032
| 2.685
| 4
| 0
| 20
| 35.26
|
NC1=C(SC(=NO)N1O)C#CC#C
|
C#CC#Cc1sc(=NO)n(O)c1N
| false
|
CCCCC1CC(CC)C(C)C1C
|
N=c1[nH]ccs1
| 195.203
| 46.9664
| -0.3563
| 6
| 3
| 18
| 83.77
|
NC1=CC=C(S1)C(=O)C1(CN1)C#C
|
C#CC1(C(=O)c2ccc(N)s2)CN1
| false
|
CCC1(C(C)C2CCC(C)C2)CC1
|
O=C(c1cccs1)C1CN1
| 192.243
| 52.6286
| 0.4882
| 4
| 2
| 21
| 65.03
|
C1CC1C=NN1N=CC2=C1SC=C2
|
C(=Nn1ncc2ccsc21)C1CC1
| false
|
C1CC2CCC(CCC3CC3)C2C1
|
C(=Nn1ncc2ccsc21)C1CC1
| 191.259
| 54.224
| 2.3417
| 4
| 0
| 22
| 30.18
|
CC1(CCCCO1)C1=NSC(=O)O1
|
CC1(c2nsc(=O)o2)CCCCO1
| false
|
CC1CCC(C2(C)CCCCC2)C1
|
O=c1oc(C2CCCCO2)ns1
| 201.247
| 47.805
| 1.512
| 5
| 0
| 24
| 52.33
|
ClC1=CN=CC(Cl)=C1C(=O)OC=C
|
C=COC(=O)c1c(Cl)cncc1Cl
| false
|
CCCC(C)C1C(C)CCCC1C
|
c1ccncc1
| 218.039
| 49.8695
| 2.6887
| 3
| 0
| 18
| 39.19
|
CC1=C2SC=C(N)N2C2=C1N=CO2
|
Cc1c2ncoc2n2c(N)csc12
| false
|
CC1CCC2C(C)C3CCCC3C12
|
c1nc2cc3sccn3c2o1
| 193.231
| 51.9904
| 2.03262
| 5
| 1
| 20
| 56.46
|
NCCN1C=CCN(N2CC2)C1=S
|
NCCN1C=CCN(N2CC2)C1=S
| true
|
CCCC1CCCC(C2CC2)C1C
|
S=C1NC=CCN1N1CC1
| 198.295
| 55.7774
| -0.4081
| 3
| 1
| 27
| 35.51
|
CC1CCC2(CC2)CCS(=O)(=O)O1
|
CC1CCC2(CC2)CCS(=O)(=O)O1
| true
|
CC1CCC2(CCC(C)(C)C1)CC2
|
O=S1(=O)CCC2(CCCO1)CC2
| 204.291
| 49.8518
| 1.6854
| 3
| 0
| 29
| 43.37
|
C=CC1CC(C1)OCC1=NN=CS1
|
C=CC1CC(OCc2nncs2)C1
| false
|
CCC1CC(CCC2CCCC2)C1
|
c1nnc(COC2CCC2)s1
| 196.275
| 51.407
| 2.0193
| 4
| 0
| 25
| 35.01
|
CN(N=CC(C)(C=C)C=C)C(N)=S
|
C=CC(C)(C=C)C=NN(C)C(N)=S
| false
|
CCC(C)(CC)CCC(C)C(C)C
| 197.307
| 61.5414
| 1.5259
| 2
| 1
| 28
| 41.62
|
|
NC1=C(CON=C)SC(NC=O)=C1
|
C=NOCc1sc(NC=O)cc1N
| false
|
CCCCC1CC(CCC)CC1C
|
c1ccsc1
| 199.235
| 52.7561
| 1.0308
| 5
| 2
| 22
| 76.71
|
CC(OC(C)=C)C1=CN(O)C(=O)S1
|
C=C(C)OC(C)c1cn(O)c(=O)s1
| false
|
CC(C)CC(C)C1CC(C)C(C)C1
|
O=c1[nH]ccs1
| 201.247
| 50.0775
| 1.7583
| 5
| 1
| 24
| 51.46
|
CC12CC(CN1C=O)C(=C)S2(=O)=O
|
C=C1C2CN(C=O)C(C)(C2)S1(=O)=O
| false
|
CCC1CC2CC1(C)C(C)(C)C2C
|
C=C1C2CNC(C2)S1(=O)=O
| 201.247
| 47.3418
| 0.123
| 3
| 0
| 24
| 54.45
|
CN1C(=C)S(=O)(=O)N2CCCN=C12
|
C=C1N(C)C2=NCCCN2S1(=O)=O
| false
|
CC1C2CCCCC2C(C)(C)C1C
|
C=C1NC2=NCCCN2S1(=O)=O
| 201.251
| 49.4478
| -0.2055
| 4
| 0
| 24
| 52.98
|
C=CC1OCC(=N)N(C=C)S1(=O)=O
|
C=CC1OCC(=N)N(C=C)S1(=O)=O
| true
|
CCC1CCC(C)C(CC)C1(C)C
|
N=C1COCS(=O)(=O)N1
| 202.235
| 48.6195
| 0.28127
| 4
| 1
| 23
| 70.46
|
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