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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1C2NC2CC1C1CN1
|
O=S(=O)(O)C1C(C2CN2)CC2NC21
| false
|
CC(C)(C)C1C(C2CC2)CC2CC21
|
C1NC1C1CC2NC2C1
| 204.251
| 45.946
| -1.4251
| 4
| 3
| 25
| 98.25
|
CC1CONC(=S)N(CCN)C=N1
|
CC1CONC(=S)N(CCN)C=N1
| true
|
CCCC1CCC(C)CCCC1C
|
S=C1NC=NCCON1
| 202.283
| 55.4001
| -0.5164
| 4
| 2
| 27
| 62.88
|
C1CN2C1CC=CCC1=NSN=C21
|
C1=CCC2CCN2c2nsnc2C1
| false
|
C1CCC2CCC2C2CCCC2C1
|
C1=CCC2CCN2c2nsnc2C1
| 193.275
| 53.121
| 1.6192
| 4
| 0
| 24
| 29.02
|
CNC(=S)NC(C)(C#N)C#CC=O
|
CNC(=S)NC(C)(C#N)C#CC=O
| true
|
CCCCC(C)(CC)CC(C)CC
| 195.247
| 52.6514
| -0.43512
| 3
| 2
| 22
| 64.92
|
|
CC12CC=CC(CONS1(=O)=O)O2
|
CC12CC=CC(CONS1(=O)=O)O2
| true
|
CC1(C)CCCC2CCCC1(C)C2
|
O=S1(=O)NOCC2C=CCC1O2
| 205.235
| 45.0425
| -0.0877
| 4
| 1
| 24
| 64.63
|
CC12OC1S(=O)(=O)N=C2N(O)C=N
|
CC12OC1S(=O)(=O)N=C2N(O)C=N
| true
|
CCC(C)C1CC(C)(C)C2CC12C
|
O=S1(=O)N=CC2OC21
| 205.195
| 42.042
| -0.85843
| 5
| 2
| 20
| 106.35
|
CC(=O)OC1CS(=O)(=O)COC1=C
|
C=C1OCS(=O)(=O)CC1OC(C)=O
| false
|
CC(C)CC1CC(C)(C)CCC1C
|
C=C1CCS(=O)(=O)CO1
| 206.219
| 44.4328
| -0.1657
| 5
| 0
| 23
| 69.67
|
CON1N2C3CC3N=C2C(Cl)=C1C
|
CON1C(C)=C(Cl)C2=NC3CC3N21
| false
|
CCC1C(C)C(C)C2CC3CC3C12
|
C1=CC2=NC3CC3N2N1
| 199.641
| 48.868
| 1.1037
| 4
| 0
| 23
| 28.07
|
CC=C(C=O)C(CS(C)(=O)=O)C=O
|
CC=C(C=O)C(C=O)CS(C)(=O)=O
| false
|
CCC(CC)C(CC)CC(C)(C)C
| 204.247
| 49.0858
| -0.0087
| 4
| 0
| 25
| 68.28
|
|
O=C1COC1S(=O)(=O)C1CCC=C1
|
O=C1COC1S(=O)(=O)C1C=CCC1
| false
|
CC1CCC1C(C)(C)C1CCCC1
|
O=C1COC1S(=O)(=O)C1C=CCC1
| 202.231
| 45.8288
| 0.0452
| 4
| 0
| 23
| 60.44
|
O=CC1(CNCC2=C1SN=N2)C#N
|
N#CC1(C=O)CNCc2nnsc21
| false
|
CCC1(CC)CCCC2CCCC21
|
C1Cc2snnc2CN1
| 194.219
| 44.9707
| -0.39842
| 6
| 1
| 19
| 78.67
|
CC1=C(O)C(Cl)=C(OCC#C)N1O
|
C#CCOc1c(Cl)c(O)c(C)n1O
| false
|
CCCCC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 201.609
| 47.3563
| 1.40482
| 4
| 2
| 21
| 54.62
|
CC(CNC1=NSC(=N1)C#C)=NO
|
C#Cc1nc(NCC(C)=NO)ns1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ncsn1
| 196.235
| 51.2292
| 0.7814
| 6
| 2
| 21
| 70.4
|
NNC(=S)NC(CO)C1=CCCO1
|
NNC(=S)NC(CO)C1=CCCO1
| true
|
CCC(C)CC(CC)C1CCCC1
|
C1=COCC1
| 203.267
| 52.5826
| -1.0107
| 4
| 4
| 26
| 79.54
|
CC(O)C=CCC1=NSN(O)C1=N
|
CC(O)C=CCc1nsn(O)c1=N
| false
|
CC(C)CCCC1CCC(C)C1C
|
N=c1cns[nH]1
| 201.251
| 47.668
| 0.14087
| 6
| 3
| 24
| 82.13
|
NC1CC1C1=NC2=C(S1)N=C(N)O2
|
Nc1nc2sc(C3CC3N)nc2o1
| false
|
CC1CC2CC(C3CC3C)CC2C1
|
c1nc2sc(C3CC3)nc2o1
| 196.235
| 49.4268
| 0.6811
| 6
| 2
| 21
| 90.96
|
O=CC1C2COC3CC3S(=O)(=O)N12
|
O=CC1C2COC3CC3S(=O)(=O)N12
| true
|
CCC1C2CCC3CC3C(C)(C)C12
|
O=S1(=O)C2CC2OCC2CN21
| 203.219
| 42.5438
| -1.261
| 4
| 0
| 22
| 63.45
|
CC1C(=C)C(=C)S(=O)(=O)CS1(=O)=O
|
C=C1C(=C)S(=O)(=O)CS(=O)(=O)C1C
| false
|
CC1C(C)C(C)(C)CC(C)(C)C1C
|
C=C1CS(=O)(=O)CS(=O)(=O)C1=C
| 222.287
| 50.4486
| 0.2455
| 4
| 0
| 23
| 68.28
|
O=S1(=O)OC2C3C4C5CC5C2C4C13
|
O=S1(=O)OC2C3C4CC4C4C2C1C34
| false
|
CC1(C)CC2C3C4CC4C4C2C1C34
|
O=S1(=O)OC2C3C4CC4C4C2C1C34
| 198.243
| 43.1378
| 0.2253
| 3
| 0
| 23
| 43.37
|
NC1=C(N2CC2)C2=C(O1)SC(=O)N2
|
Nc1oc2sc(=O)[nH]c2c1N1CC1
| false
|
CC1CC2CC(C)C(C3CC3)C2C1
|
O=c1[nH]c2c(N3CC3)coc2s1
| 197.219
| 51.3371
| 0.5848
| 5
| 2
| 20
| 75.03
|
ONC(=S)NN=C1CC(O)CC=C1
|
ONC(=S)NN=C1C=CCC(O)C1
| false
|
CCC(C)CCC1CCCC(C)C1
|
N=C1C=CCCC1
| 201.251
| 52.4717
| -0.0934
| 4
| 4
| 24
| 76.88
|
CC1CNNS(=O)(=O)C2NC1C2=O
|
CC1CNNS(=O)(=O)C2NC1C2=O
| true
|
CC1CCCC(C)(C)C2CC1C2C
|
O=C1C2CCNNS(=O)(=O)C1N2
| 205.239
| 44.9409
| -2.0729
| 5
| 3
| 24
| 87.3
|
CC(NC(=O)C1CO1)C1=CSN=C1
|
CC(NC(=O)C1CO1)c1cnsc1
| false
|
CC(CC(C)C1CC1)C1CCCC1
|
O=C(NCc1cnsc1)C1CO1
| 198.247
| 48.4117
| 0.7191
| 4
| 1
| 23
| 54.52
|
CN1C2CC1C(C2)C1=NC(=N)NS1
|
CN1C2CC(c3nc(=N)[nH]s3)C1C2
| false
|
CC1CCC(C2CC3CC2C3C)C1
|
N=c1nc(C2CC3CC2N3)s[nH]1
| 196.279
| 49.6334
| 0.51067
| 4
| 2
| 25
| 55.77
|
OS(=O)(=O)C1ON=CN=C1NC=C
|
C=CNC1=NC=NOC1S(=O)(=O)O
| false
|
CCCC1CCCCC1C(C)(C)C
|
C1=NC=NOC1
| 205.195
| 45.6813
| -0.6946
| 6
| 2
| 20
| 100.35
|
CCS(=O)(=O)C1=NCC(=O)C2CN12
|
CCS(=O)(=O)C1=NCC(=O)C2CN12
| true
|
CCC(C)(C)C1CCC(C)C2CC21
|
O=C1CN=CN2CC12
| 202.235
| 47.2638
| -0.956
| 5
| 0
| 23
| 66.58
|
CC1=CC(Cl)=C2N(CC2=N1)C1CC1
|
Cc1cc(Cl)c2c(n1)CN2C1CC1
| false
|
CC1CC(C)C2C(C1)CC2C1CC1
|
c1cnc2c(c1)N(C1CC1)C2
| 194.665
| 53.189
| 2.52582
| 2
| 0
| 24
| 16.13
|
CC(N)C1=C(CN(C)C)SC(C)=C1
|
Cc1cc(C(C)N)c(CN(C)C)s1
| false
|
CC(C)CC1CC(C)CC1C(C)C
|
c1ccsc1
| 198.335
| 59.0494
| 2.13782
| 3
| 1
| 31
| 29.26
|
C=CC=NN1C(=O)SC=C1NC=N
|
C=CC=Nn1c(NC=N)csc1=O
| false
|
CCCCC1C(C)CCC1CCC
|
O=c1[nH]ccs1
| 196.235
| 55.0724
| 0.94867
| 5
| 2
| 21
| 70.24
|
OCC1=CNC(=O)S(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)C(=O)NC=C1CO
| false
|
CCC1CCC(C)C(C)(C)CC1C
|
C=C1C=CNC(=O)S(=O)(=O)N1
| 204.207
| 44.896
| -0.9811
| 4
| 3
| 21
| 95.5
|
CC(=O)C(O)C=NN1C=CSC1=N
|
CC(=O)C(O)C=Nn1ccsc1=N
| false
|
CC(C)C(C)CCC1CCCC1C
|
N=c1[nH]ccs1
| 199.235
| 48.7415
| -0.18713
| 6
| 2
| 22
| 78.44
|
C=CC12COC(C3CC13)S(=O)(=O)O2
|
C=CC12COC(C3CC31)S(=O)(=O)O2
| false
|
CCC12CCC(C3CC31)C(C)(C)C2
|
O=S1(=O)OC2COC1C1CC21
| 202.231
| 44.2698
| 0.2636
| 4
| 0
| 23
| 52.6
|
CCC1=C(Cl)C=C(N)N1C(C)C=C
|
C=CC(C)n1c(N)cc(Cl)c1CC
| false
|
CCC(C)C1C(C)CC(C)C1CC
|
c1cc[nH]c1
| 198.697
| 58.1404
| 3.0331
| 2
| 1
| 28
| 30.95
|
O=C1SC=C2CNC3CC3CNN12
|
O=c1scc2n1NCC1CC1NC2
| false
|
CC1CCC2CCC3CC3CCC12
|
O=c1scc2n1NCC1CC1NC2
| 197.263
| 51.5414
| -0.055
| 5
| 2
| 24
| 46.06
|
CCNC(=S)N1C(=N)C2CN2C1=O
|
CCNC(=S)N1C(=N)C2CN2C1=O
| true
|
CCCC(C)C1C(C)C2CC2C1C
|
N=C1NC(=O)N2CC12
| 198.251
| 51.7304
| -0.02213
| 3
| 2
| 23
| 59.2
|
C1CC1C1=C(SC=C1)C1=CSN=N1
|
c1cc(C2CC2)c(-c2csnn2)s1
| false
|
C1CCC(C2CCCC2C2CC2)C1
|
c1cc(C2CC2)c(-c2csnn2)s1
| 208.311
| 55.197
| 3.144
| 4
| 0
| 21
| 25.78
|
C=CCCOCC1=NNC(=S)NO1
|
C=CCCOCC1=NNC(=S)NO1
| true
|
CCCCCCC1CCC(C)CC1
|
S=C1NN=CON1
| 201.251
| 53.0224
| 0.3019
| 4
| 2
| 24
| 54.88
|
CC1=CN2C=C(C#C)C(Cl)=CC2=C1
|
C#Cc1cn2cc(C)cc2cc1Cl
| false
|
CCC1CC2CC(C)CC2CC1C
|
c1ccn2cccc2c1
| 189.645
| 55.079
| 2.88242
| 1
| 0
| 21
| 4.41
|
CC1=NC2=C(S1)C(C=C)C(CO)C2
|
C=CC1c2sc(C)nc2CC1CO
| false
|
CCC1CC2CC(C)CC2C1CC
|
c1nc2c(s1)CCC2
| 195.287
| 54.0688
| 1.88572
| 3
| 1
| 26
| 33.12
|
CC(O)C(ON(C)S(C)(=O)=O)=NN
|
CC(O)C(=NN)ON(C)S(C)(=O)=O
| false
|
CCC(CC(C)C(C)(C)C)C(C)C
| 211.243
| 46.995
| -1.5376
| 6
| 2
| 26
| 105.22
|
|
CCN=CN1CCC2=C1N=C(C)S2
|
CCN=CN1CCc2sc(C)nc21
| false
|
CCCCC1CCC2CC(C)CC12
|
c1nc2c(s1)CCN2
| 195.291
| 56.934
| 1.86222
| 3
| 0
| 26
| 28.49
|
O1C2C3OC=CC1C1=C(SN=N1)C23
|
C1=CC2OC3C(O1)C3c1snnc12
| false
|
C1CC2C3CCCC4C(C3)C4C2C1
|
C1=CC2OC3C(O1)C3c1snnc12
| 194.215
| 44.277
| 0.9877
| 5
| 0
| 19
| 44.24
|
NC1(CCC2=C(SN=C12)C#C)C#C
|
C#Cc1snc2c1CCC2(N)C#C
| false
|
CCC1CCC2C1CCC2(C)CC
|
c1snc2c1CCC2
| 188.255
| 53.0684
| 0.8578
| 3
| 1
| 21
| 38.91
|
CN1CC(CC2(CC2)NC1=S)C=O
|
CN1CC(C=O)CC2(CC2)NC1=S
| false
|
CCC1CC(C)C(C)CC2(CC2)C1
|
S=C1NCCCC2(CC2)N1
| 198.291
| 54.4997
| 0.5441
| 2
| 1
| 27
| 32.34
|
NC(=S)NOCC1C(C=C)C1C#N
|
C=CC1C(C#N)C1CONC(N)=S
| false
|
CCC1C(CC)C1CCCC(C)C
|
C1CC1
| 197.263
| 52.1531
| 0.32298
| 3
| 2
| 24
| 71.07
|
CCCC1=CC(CN)=C(OC=C)S1
|
C=COc1sc(CCC)cc1CN
| false
|
CCCC1CC(CC)C(CCC)C1
|
c1ccsc1
| 197.303
| 57.0304
| 2.6816
| 3
| 1
| 28
| 35.25
|
CC1=CC2=C(C(N)=NS2)C(C)=C1N
|
Cc1cc2snc(N)c2c(C)c1N
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
c1ccc2sncc2c1
| 193.275
| 57.9188
| 2.07754
| 4
| 2
| 24
| 64.93
|
CC1C2C(N2C)C2=CSN=C2C1=C
|
C=C1c2nscc2C2C(C1C)N2C
| false
|
CC1C(C)C2C(C)C2C2CCCC12
|
C=C1CC2NC2c2csnc21
| 192.287
| 54.604
| 2.1611
| 3
| 0
| 25
| 15.9
|
C#CC1=CC2(CCO2)C2=C1SN=N2
|
C#CC1=CC2(CCO2)c2nnsc21
| false
|
CCC1CC2(CCC2)C2CCCC12
|
C1=CC2(CCO2)c2nnsc21
| 190.227
| 48.966
| 1.1839
| 4
| 0
| 19
| 35.01
|
CC1=NC=C2N1SN1C=CCN=C21
|
Cc1ncc2n1SN1C=CCN=C21
| false
|
CC1CCC2C1CC1CCCCC12
|
C1=CN2Sn3cncc3C2=NC1
| 192.247
| 52.336
| 1.19232
| 5
| 0
| 21
| 33.42
|
NC1=CN(OC2CCNC2)C(=N)S1
|
N=c1sc(N)cn1OC1CCNC1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
N=c1sccn1OC1CCNC1
| 200.267
| 50.4308
| -0.59823
| 6
| 3
| 25
| 76.06
|
CC1C2NC(=S)N(O)C2CC11CO1
|
CC1C2NC(=S)N(O)C2CC12CO2
| false
|
CC1CC2C(CC3(CC3)C2C)C1C
|
S=C1NC2CC3(CO3)CC2N1
| 200.263
| 49.3992
| 0.1117
| 3
| 2
| 25
| 48.03
|
CC(=C)C(=O)N(CCO)S(C)(=O)=O
|
C=C(C)C(=O)N(CCO)S(C)(=O)=O
| false
|
CCCC(C(C)C(C)C)C(C)(C)C
| 207.251
| 48.4566
| -0.657
| 4
| 1
| 26
| 74.68
|
|
CCC(=C)C1=C(C)NC2=C1N=CS2
|
C=C(CC)c1c(C)[nH]c2scnc12
| false
|
CCC(C)C1C(C)CC2CCCC21
|
c1cc2ncsc2[nH]1
| 192.287
| 58.0327
| 3.35602
| 2
| 1
| 25
| 28.68
|
CC1OC2(C)OC(CS2(=O)=O)C1O
|
CC1OC2(C)OC(CS2(=O)=O)C1O
| true
|
CC1CC2(C)CC(CC2(C)C)C1C
|
O=S1(=O)CC2CCOC1O2
| 208.235
| 43.6186
| -0.7467
| 5
| 1
| 25
| 72.83
|
O=CC1C2(CC2)ON=CCS1(=O)=O
|
O=CC1C2(CC2)ON=CCS1(=O)=O
| true
|
CCC1C(C)(C)CCCCC12CC2
|
O=S1(=O)CC=NOC2(CC2)C1
| 203.219
| 45.1808
| -0.4827
| 5
| 0
| 22
| 72.8
|
C=COCOC1C2NS(=O)(=O)NC12
|
C=COCOC1C2NS(=O)(=O)NC21
| false
|
CCCCCC1C2CC(C)(C)CC12
|
O=S1(=O)NC2CC2N1
| 206.223
| 43.7892
| -1.3224
| 4
| 2
| 23
| 76.66
|
CNC1=NCC(N=CN1)S(C)(=O)=O
|
CNC1=NCC(S(C)(=O)=O)N=CN1
| false
|
CCC1CCCC(C(C)(C)C)CC1
|
C1=NCCN=CN1
| 204.255
| 51.6212
| -1.436
| 6
| 2
| 25
| 82.92
|
CNC1=CNNC1=CS(=O)(=O)C=O
|
CNC1=CNNC1=CS(=O)(=O)C=O
| true
|
CCC1CCCC1CC(C)(C)CC
|
C=C1C=CNN1
| 203.223
| 47.1674
| -1.3986
| 6
| 3
| 22
| 87.3
|
NC1=C(O)SN=C1C1CN1CC#C
|
C#CCN1CC1c1nsc(O)c1N
| false
|
CCCC1CC1C1CCC(C)C1C
|
c1cc(C2CN2)ns1
| 195.247
| 51.3382
| 0.4208
| 5
| 2
| 22
| 62.15
|
NC(=O)C1CC2=C(N1)C(CO)=NS2
|
NC(=O)C1Cc2snc(CO)c2N1
| false
|
CCC1CCC2CC(C(C)C)CC12
|
c1nsc2c1NCC2
| 199.235
| 48.3459
| -0.5427
| 5
| 3
| 22
| 88.24
|
CN(O)C=NS(=O)(=O)CC(=C)C#C
|
C#CC(=C)CS(=O)(=O)N=CN(C)O
| false
|
CCC(C)CC(C)(C)CCC(C)C
| 202.235
| 49.8013
| -0.1451
| 3
| 1
| 23
| 69.97
|
|
OC1CCC2C(C1)N=C1C=NSN21
|
OC1CCC2C(C1)N=C1C=NSN12
| false
|
CC1CCC2C(C1)CC1CCCC12
|
C1=NSN2C1=NC1CCCCC12
| 197.263
| 52.7908
| 0.6301
| 5
| 1
| 24
| 48.19
|
CC12CC=NN1CC2OS(C)(=O)=O
|
CC12CC=NN1CC2OS(C)(=O)=O
| true
|
CC(C)(C)CC1CC2CCCC21C
|
C1=NN2CCC2C1
| 204.251
| 47.9368
| -0.205
| 5
| 0
| 25
| 58.97
|
CC12CC(C1)C(=N2)N1N=NSC1=O
|
CC12CC(C1)C(n1nnsc1=O)=N2
| false
|
CC1CCCC1C1CC2(C)CC1C2
|
O=c1snnn1C1=NC2CC1C2
| 196.235
| 48.131
| 0.1287
| 6
| 0
| 21
| 60.14
|
CC1(NC(CC1=O)C#N)S(C)(=O)=O
|
CC1(S(C)(=O)=O)NC(C#N)CC1=O
| false
|
CCC1CC(C)C(C)(C(C)(C)C)C1
|
O=C1CCNC1
| 202.235
| 45.4095
| -0.79822
| 5
| 1
| 23
| 87.03
|
CN1CC(=O)CCN2SC(=N)N=C12
|
CN1CC(=O)CCn2sc(=N)nc21
| false
|
CC1CCC2CC(C)CC2C(C)C1
|
N=c1nc2n(s1)CCC(=O)CN2
| 198.251
| 48.8527
| -0.16693
| 6
| 1
| 23
| 61.98
|
CC1(C2CC2)C2CS(=O)(=O)C=CC12
|
CC1(C2CC2)C2C=CS(=O)(=O)CC21
| false
|
CC1(C)CCC2C(C1)C2(C)C1CC1
|
O=S1(=O)C=CC2C(C1)C2C1CC1
| 198.287
| 50.7378
| 1.5908
| 2
| 0
| 27
| 34.14
|
CN(C(N)=S)C(C)=CCOC=NO
|
CC(=CCOC=NO)N(C)C(N)=S
| false
|
CCCCCCC(C)C(C)C(C)C
| 203.267
| 54.5359
| 0.4997
| 4
| 2
| 26
| 71.08
|
|
NC=C1N=C(N)C2NC2CS1(=O)=O
|
NC=C1N=C(N)C2NC2CS1(=O)=O
| true
|
CCC1CC(C)C2CC2CC1(C)C
|
C=C1N=CC2NC2CS1(=O)=O
| 202.239
| 48.3913
| -2.13
| 6
| 3
| 23
| 120.48
|
CCC(=O)CN1N=CCOS1(=O)=O
|
CCC(=O)CN1N=CCOS1(=O)=O
| true
|
CCC(C)CC1CCCCC1(C)C
|
O=S1(=O)NN=CCO1
| 206.223
| 45.3678
| -0.4717
| 5
| 0
| 23
| 76.04
|
CNCC=CN(CC=C)S(N)(=O)=O
|
C=CCN(C=CCNC)S(N)(=O)=O
| false
|
CCCCCC(CCC)C(C)(C)C
| 205.283
| 53.0769
| -0.589
| 3
| 2
| 28
| 75.43
|
|
C=C1C=CS(=O)(=O)C=NN=C1C#C
|
C#CC1=NN=CS(=O)(=O)C=CC1=C
| false
|
CCC1CCCC(C)(C)CCC1C
|
C=C1C=CS(=O)(=O)C=NN=C1
| 194.215
| 51.9598
| 0.5022
| 4
| 0
| 19
| 58.86
|
CNC(C)(C)C1OC2=NSC(C)=C12
|
CNC(C)(C)C1Oc2nsc(C)c21
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
c1snc2c1CO2
| 198.291
| 53.3587
| 1.88302
| 4
| 1
| 27
| 34.15
|
CN(OC1C2CCCC1N2)C(N)=S
|
CN(OC1C2CCCC1N2)C(N)=S
| true
|
CC(C)C(C)CC1C2CCCC1C2
|
C1CC2CC(C1)N2
| 201.295
| 53.9841
| -0.0137
| 3
| 2
| 28
| 50.52
|
OCC1(CCC2=CSC(O)=C12)C=C
|
C=CC1(CO)CCc2csc(O)c21
| false
|
CCC1(CC)CCC2CCC(C)C21
|
c1scc2c1CCC2
| 196.271
| 53.2656
| 1.816
| 3
| 2
| 25
| 40.46
|
CNS(=O)(=O)NNC1=C(C)SC=C1
|
CNS(=O)(=O)NNc1ccsc1C
| false
|
CCC(C)(C)CCC1CCCC1C
|
c1ccsc1
| 221.307
| 53.7939
| 0.43722
| 4
| 3
| 24
| 70.23
|
CC1CC=CCC(O)C2=CN=C1S2
|
CC1CC=CCC(O)c2cnc1s2
| false
|
CC1CCCCC(C)C2CCC1C2
|
C1=CCCc2ncc(s2)CC1
| 195.287
| 53.8628
| 2.63
| 3
| 1
| 26
| 33.12
|
C1C2C3CN=CN3C3=C(SC=N3)N12
|
C1=NCC2C3CN3c3scnc3N12
| false
|
C1CC2C3CCCC3C3CC3C2C1
|
C1=NCC2C3CN3c3scnc3N12
| 192.247
| 52.874
| 0.5622
| 5
| 0
| 21
| 31.5
|
CS(=O)(=O)CC=COC=CNC=O
|
CS(=O)(=O)CC=COC=CNC=O
| true
|
CCCCCCCCCC(C)(C)C
| 205.235
| 48.2755
| -0.2215
| 4
| 1
| 24
| 72.47
|
|
O=C1NC2=C(S1)C(CC2=O)C1CO1
|
O=C1CC(C2CO2)c2sc(=O)[nH]c21
| false
|
CC1CC2C(C)CC(C3CC3)C2C1
|
O=C1CC(C2CO2)c2sc(=O)[nH]c21
| 197.215
| 46.3682
| 0.5052
| 4
| 1
| 20
| 62.46
|
CC=C1COC=CC2(CN2)S1(=O)=O
|
CC=C1COC=CC2(CN2)S1(=O)=O
| true
|
CCC1CCCCC2(CC2)C1(C)C
|
C=C1COC=CC2(CN2)S1(=O)=O
| 201.247
| 48.5025
| 0.1484
| 4
| 1
| 24
| 65.31
|
CN1N=CNC2CC2NCS1(=O)=O
|
CN1N=CNC2CC2NCS1(=O)=O
| true
|
CC1CCCC2CC2CCC1(C)C
|
O=S1(=O)CNC2CC2NC=NN1
| 204.255
| 48.5062
| -1.5175
| 5
| 2
| 25
| 73.8
|
NCC1(N)CC(C1)S(=O)(=O)NC=O
|
NCC1(N)CC(S(=O)(=O)NC=O)C1
| false
|
CCCC(C)(C)C1CC(C)(CC)C1
|
C1CCC1
| 207.255
| 47.1143
| -2.1192
| 5
| 3
| 26
| 115.28
|
NC1=CSC(O)=C1C#CC1COC1
|
Nc1csc(O)c1C#CC1COC1
| false
|
CC1CCC(C)C1CCC1CCC1
|
C(#CC1COC1)c1ccsc1
| 195.243
| 51.5832
| 1.0338
| 4
| 2
| 22
| 55.48
|
COC1=NC=C(S1)C(=O)N(N)C=C
|
C=CN(N)C(=O)c1cnc(OC)s1
| false
|
CCC1CCC(C(C)C(C)CC)C1
|
c1cscn1
| 199.235
| 49.2199
| 0.6111
| 5
| 1
| 22
| 68.45
|
NC(N)=C1OC=C(OC=C)S1(=O)=O
|
C=COC1=COC(=C(N)N)S1(=O)=O
| false
|
CCCC1CCC(C(C)C)C1(C)C
|
C=C1OC=CS1(=O)=O
| 204.207
| 44.7706
| -0.5656
| 6
| 2
| 21
| 104.64
|
CNC1C(=C)C2=C(N=NS2)C1(C)N
|
C=C1c2snnc2C(C)(N)C1NC
| false
|
CCC1C(C)C2CCCC2C1(C)C
|
C=C1CCc2nnsc21
| 196.279
| 53.3301
| 0.3268
| 5
| 2
| 25
| 63.83
|
[O-][N+](=O)C1=C(SC(=N)N1C=N)C=C
|
C=Cc1sc(=N)n(C=N)c1[N+](=O)[O-]
| false
|
CCC1CC(C)C(CC)C1C(C)C
|
N=c1[nH]ccs1
| 198.207
| 49.0908
| 1.03544
| 6
| 2
| 19
| 95.77
|
CC=CNC(=S)N1CC1C#CC#C
|
C#CC#CC1CN1C(=S)NC=CC
| false
|
CCCCC(C)C1CC1CCCC
|
C1CN1
| 190.271
| 57.6507
| 0.7153
| 1
| 1
| 23
| 15.04
|
O=CC1=NC(=O)C(=C1)C1=CSN=C1
|
O=CC1=NC(=O)C(c2cnsc2)=C1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
O=C1N=CC=C1c1cnsc1
| 192.199
| 48.597
| 0.7066
| 4
| 0
| 17
| 59.39
|
C=CC1C2C1S(=O)(=O)ON=C2C=O
|
C=CC1C2C(C=O)=NOS(=O)(=O)C12
| false
|
CCC1CCC(C)(C)C2C(CC)C12
|
O=S1(=O)ON=CC2CC21
| 201.203
| 44.4688
| -0.2981
| 5
| 0
| 20
| 72.8
|
C=C1CCOC2(CC2)S(=O)(=O)CC1
|
C=C1CCOC2(CC2)S(=O)(=O)CC1
| true
|
CC1CCCC2(CC2)C(C)(C)CC1
|
C=C1CCOC2(CC2)S(=O)(=O)CC1
| 202.275
| 50.0778
| 1.2579
| 3
| 0
| 27
| 43.37
|
OC1CNCCC2=C(SC=C2)C1=O
|
O=C1c2sccc2CCNCC1O
| false
|
CC1CCCCC2CCCC2C1C
|
O=C1CCNCCc2ccsc21
| 197.259
| 51.23
| 0.4374
| 4
| 2
| 24
| 49.33
|
CC(=O)OCC1=CC2=C(OC=N2)S1
|
CC(=O)OCc1cc2ncoc2s1
| false
|
CC(C)CCC1CC2CCCC2C1
|
c1nc2ccsc2o1
| 197.215
| 47.356
| 1.9524
| 5
| 0
| 20
| 52.33
|
CN1C2CON=CC3=C(SC=N3)C12
|
CN1C2CON=Cc3ncsc3C21
| false
|
CC1C2CCCCC3CCCC3C12
|
C1=NOCC2NC2c2scnc21
| 195.247
| 49.952
| 0.8623
| 5
| 0
| 22
| 37.49
|
N=C1NC(=O)C2N1C(C#C)S2(=O)=O
|
C#CC1N2C(=N)NC(=O)C2S1(=O)=O
| false
|
CCC1C2C(C)CC(C)C2C1(C)C
|
N=C1NC(=O)C2N1CS2(=O)=O
| 199.191
| 43.0372
| -1.93323
| 4
| 2
| 18
| 90.33
|
OC1C2NC3=C(O)SC=C3COC12
|
Oc1scc2c1NC1C(O)C1OC2
| false
|
CC1CCC2CCC3C(C)C3CC12
|
c1scc2c1COC1CC1N2
| 199.231
| 47.9783
| 0.5075
| 5
| 3
| 22
| 61.72
|
OCS(=O)(=O)COC1CC1NN=C
|
C=NNC1CC1OCS(=O)(=O)CO
| false
|
CCCC1CC1CCC(C)(C)CC
|
C1CC1
| 208.239
| 46.8353
| -1.3288
| 6
| 2
| 25
| 87.99
|
O=S1(=O)CCCC11CC1NCC#C
|
C#CCNC1CC12CCCS2(=O)=O
| false
|
CCCCC1CC12CCCC2(C)C
|
O=S1(=O)CCCC12CC2
| 199.275
| 50.9925
| -0.0711
| 3
| 1
| 26
| 46.17
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.