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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(=O)N(N)S(=O)(=O)C1CO1
|
CCCC(=O)N(N)S(=O)(=O)C1CO1
| true
|
CCCC(C)C(C)C(C)(C)C1CC1
|
C1CO1
| 208.239
| 44.6012
| -0.8251
| 5
| 1
| 25
| 93
|
CCCNCCC1NC2=NSN=C12
|
CCCNCCC1Nc2nsnc21
| false
|
CCCCCCC1CC2CCCC12
|
C1Nc2nsnc21
| 198.295
| 54.0504
| 1.3944
| 5
| 2
| 27
| 49.84
|
CC(OC1=CSC=C1C)C1CCC1
|
Cc1cscc1OC(C)C1CCC1
| false
|
CC(CC1CCCC1C)C1CCC1
|
c1cc(OCC2CCC2)cs1
| 196.315
| 56.487
| 3.62392
| 2
| 0
| 29
| 9.23
|
CC=CC1CCOC1C1=CSC=C1
|
CC=CC1CCOC1c1ccsc1
| false
|
CCCC1CCCC1C1CCCC1
|
c1cc(C2CCCO2)cs1
| 194.299
| 55.933
| 3.4018
| 2
| 0
| 27
| 9.23
|
CC12CC1N=C(NC(=S)NC=C)N2
|
C=CNC(=S)NC1=NC2CC2(C)N1
| false
|
CCCC(C)CC1CC2CC2(C)C1
|
C1=NC2CC2N1
| 196.279
| 56.4471
| 0.0842
| 3
| 3
| 25
| 48.45
|
OC1=C2NC(C2=NS1)C1=NNCC1
|
Oc1snc2c1NC2C1=NNCC1
| false
|
CC1CCC2C1CC2C1CCCC1
|
c1snc2c1NC2C1=NNCC1
| 196.235
| 50.1972
| 0.6646
| 6
| 3
| 21
| 69.54
|
CC=COC1=CSC(=C1)C1CNC1
|
CC=COc1csc(C2CNC2)c1
| false
|
CCCCC1CCC(C2CCC2)C1
|
c1csc(C2CNC2)c1
| 195.287
| 55.3717
| 2.3473
| 3
| 1
| 26
| 21.26
|
CC12CC(NC=O)S(=O)(=O)C1(C)N2
|
CC12CC(NC=O)S(=O)(=O)C1(C)N2
| true
|
CCCC1CC2(C)CC2(C)C1(C)C
|
O=S1(=O)CCC2NC21
| 204.251
| 46.4702
| -1.0449
| 4
| 2
| 25
| 85.18
|
CC1=NC=C(N1C1CC1)S(C)(=O)=O
|
Cc1ncc(S(C)(=O)=O)n1C1CC1
| false
|
CC1CCC(C(C)(C)C)C1C1CC1
|
c1cn(C2CC2)cn1
| 200.263
| 48.3448
| 0.92992
| 4
| 0
| 25
| 51.96
|
O=S1(=O)OCC2=CC3(CC3C12)C#C
|
C#CC12C=C3COS(=O)(=O)C3C1C2
| false
|
CCC12CC3CCC(C)(C)C3C1C2
|
O=S1(=O)OCC2=CC3CC3C21
| 196.227
| 46.1158
| 0.2945
| 3
| 0
| 21
| 43.37
|
CC1(CNNS1(=O)=O)C(=O)C1CO1
|
CC1(C(=O)C2CO2)CNNS1(=O)=O
| false
|
CC(C1CC1)C1(C)CCCC1(C)C
|
O=C(C1CO1)C1CNNS1(=O)=O
| 206.223
| 43.2102
| -1.8494
| 5
| 2
| 23
| 87.8
|
CN=C(C)N1C=C(SC1=NC)C=C
|
C=Cc1cn(C(C)=NC)c(=NC)s1
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
N=c1[nH]ccs1
| 195.291
| 58.318
| 1.6194
| 4
| 0
| 26
| 29.65
|
CN1C2CNCC2(O)C2=C1N=CS2
|
CN1c2ncsc2C2(O)CNCC12
| false
|
CC1C2CCCC2C2(C)CCCC12
|
c1nc2c(s1)C1CNCC1N2
| 197.263
| 51.0715
| -0.2477
| 5
| 2
| 24
| 48.39
|
CC(O)C1CCCN(N)S(=O)(=O)C1
|
CC(O)C1CCCN(N)S(=O)(=O)C1
| true
|
CC(C)C1CCCC(C)C(C)(C)C1
|
O=S1(=O)CCCCCN1
| 208.283
| 49.085
| -0.7173
| 4
| 2
| 29
| 83.63
|
CCC1(CC)C=C(C)NC(=S)N1N
|
CCC1(CC)C=C(C)NC(=S)N1N
| true
|
CCC1(CC)CC(C)CC(C)C1C
|
S=C1NC=CCN1
| 199.323
| 58.8301
| 1.5128
| 2
| 2
| 30
| 41.29
|
NC1CCC=CCOC2=C1N=CS2
|
NC1CCC=CCOc2scnc21
| false
|
CC1CCCCCCC2CCCC12
|
C1=CCOc2scnc2CCC1
| 196.275
| 52.9114
| 1.8717
| 4
| 1
| 25
| 48.14
|
CN1CS(=O)(=O)C(C)=NN(C)C1=N
|
CC1=NN(C)C(=N)N(C)CS1(=O)=O
| false
|
CC1CC(C)C(C)(C)CC(C)C1C
|
N=C1NCS(=O)(=O)C=NN1
| 204.255
| 50.1485
| -0.49593
| 4
| 1
| 25
| 76.83
|
CONS(=O)(=O)C(C#CC)=C(C)N
|
CC#CC(=C(C)N)S(=O)(=O)NOC
| false
|
CCCC(C(C)C)C(C)(C)CCC
| 204.251
| 49.4019
| -0.3193
| 4
| 2
| 25
| 81.42
|
|
CCC1=NSC(=C1O)C1=NOCO1
|
CCc1nsc(C2=NOCO2)c1O
| false
|
CCC1CCC(C2CCCC2)C1C
|
c1cc(C2=NOCO2)sn1
| 200.219
| 46.7308
| 1.077
| 6
| 1
| 21
| 63.94
|
NC1CCS(=O)(=O)N(CCO)C1=O
|
NC1CCS(=O)(=O)N(CCO)C1=O
| true
|
CCCC1C(C)C(C)CCC1(C)C
|
O=C1CCCS(=O)(=O)N1
| 208.239
| 45.178
| -2.1319
| 5
| 2
| 25
| 100.7
|
CN1OC2=C(CN=C1)SN=C2C#N
|
CN1C=NCc2snc(C#N)c2O1
| false
|
CCC1CCC2CCCC(C)CC12
|
C1=NCc2sncc2ON1
| 194.219
| 47.416
| 0.78228
| 6
| 0
| 19
| 61.51
|
CC(OC=C)C(C)OC1=NSC=N1
|
C=COC(C)C(C)Oc1ncsn1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1ncsn1
| 200.263
| 50.743
| 1.854
| 5
| 0
| 25
| 44.24
|
CC1=CC(=N)N2N1SC(C)=C2C#C
|
C#Cc1c(C)sn2c(C)cc(=N)n12
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
N=c1ccn2sccn12
| 191.259
| 51.9867
| 1.17791
| 4
| 1
| 22
| 32.67
|
CC1C2C(CO)N2NC(=S)NN1C
|
CC1C2C(CO)N2NC(=S)NN1C
| true
|
CCC1C2CC(C)CC(C)C(C)C12
|
S=C1NNCC2CN2N1
| 202.283
| 52.5952
| -1.3405
| 4
| 3
| 27
| 50.54
|
CC(C)N1C=NC(C(N)=O)S1(=O)=O
|
CC(C)N1C=NC(C(N)=O)S1(=O)=O
| true
|
CC(C)C1CCC(C(C)C)C1(C)C
|
O=S1(=O)CN=CN1
| 205.239
| 47.3692
| -1.1201
| 4
| 1
| 24
| 92.83
|
OC1C2CC(O)S(=O)(=O)OC12C=C
|
C=CC12OS(=O)(=O)C(O)CC1C2O
| false
|
CCC12CC(C)(C)C(C)CC1C2C
|
O=S1(=O)CCC2CC2O1
| 206.219
| 43.0534
| -1.0296
| 5
| 2
| 23
| 83.83
|
CC1OC(C1N)C1=C(CN)SN=N1
|
CC1OC(c2nnsc2CN)C1N
| false
|
CCC1CCCC1C1CC(C)C1C
|
c1snnc1C1CCO1
| 200.267
| 49.0638
| -0.2161
| 6
| 2
| 25
| 87.05
|
CC1NC(=O)C1C1=C(C)NSC1=N
|
Cc1[nH]sc(=N)c1C1C(=O)NC1C
| false
|
CC1CCC(C)C1C1C(C)CC1C
|
N=c1s[nH]cc1C1CNC1=O
| 197.263
| 49.6071
| 0.46599
| 3
| 3
| 24
| 68.74
|
O=CC12NC3=CSC=C3C1OC2=O
|
O=CC12Nc3cscc3C1OC2=O
| false
|
CCC12CC3CCCC3C1CC2C
|
O=C1OC2c3cscc3NC12
| 195.199
| 45.5697
| 0.7092
| 5
| 1
| 18
| 55.4
|
C=COC1CS(=O)(=O)C2(CC2)CO1
|
C=COC1CS(=O)(=O)C2(CC2)CO1
| true
|
CCCC1CCC2(CC2)C(C)(C)C1
|
O=S1(=O)CCOCC12CC2
| 204.247
| 46.7738
| 0.4502
| 4
| 0
| 25
| 52.6
|
CC1=C(Cl)C=C(N1)C(CO)CCO
|
Cc1[nH]c(C(CO)CCO)cc1Cl
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 203.669
| 52.0693
| 1.43482
| 2
| 3
| 27
| 56.25
|
CN1NCCC2(OCC2N)S1(=O)=O
|
CN1NCCC2(OCC2N)S1(=O)=O
| true
|
CC1CCCC2(CCC2C)C1(C)C
|
O=S1(=O)NNCCC12CCO2
| 207.255
| 45.9609
| -1.7899
| 5
| 2
| 26
| 84.66
|
CCOC(=C)C(=N)NC1=NSC=N1
|
C=C(OCC)C(=N)Nc1ncsn1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1ncsn1
| 198.251
| 52.0244
| 1.47747
| 5
| 2
| 23
| 70.89
|
O=C1N=C2N=CC=C2C=CS1(=O)=O
|
O=C1N=C2N=CC=C2C=CS1(=O)=O
| true
|
CC1CC2CCCC2CCC1(C)C
|
O=C1N=C2N=CC=C2C=CS1(=O)=O
| 196.187
| 47.4658
| 0.4578
| 4
| 0
| 17
| 75.93
|
CC1NC11C(C=C)C(=C)OS1(=O)=O
|
C=CC1C(=C)OS(=O)(=O)C12NC2C
| false
|
CCC1C(C)CC(C)(C)C12CC2C
|
C=C1CC2(CN2)S(=O)(=O)O1
| 201.247
| 48.1605
| 0.3503
| 4
| 1
| 24
| 65.31
|
CC1CCC(NC(=S)NCC=C)=N1
|
C=CCNC(=S)NC1=NC(C)CC1
| false
|
CCCCC(C)CC1CCC(C)C1
|
C1=NCCC1
| 197.307
| 60.0644
| 1.2173
| 2
| 2
| 28
| 36.42
|
CC1C2CC(C)(C)CS(=O)(=O)NC12
|
CC1C2CC(C)(C)CS(=O)(=O)NC12
| true
|
CC1C2CC(C)(C)CC(C)(C)CC12
|
O=S1(=O)CCCC2CC2N1
| 203.307
| 51.7625
| 0.9702
| 2
| 1
| 30
| 46.17
|
CCC1(C)COCC(=O)CS1(=O)=O
|
CCC1(C)COCC(=O)CS1(=O)=O
| true
|
CCC1(C)CCCC(C)CC1(C)C
|
O=C1COCCS(=O)(=O)C1
| 206.263
| 48.3088
| 0.1692
| 4
| 0
| 27
| 60.44
|
N=CNCCCCCS(=O)(=O)C#N
|
N#CS(=O)(=O)CCCCCNC=N
| false
|
CCCCCCCCC(C)(C)CC
| 203.267
| 50.0372
| 0.24925
| 4
| 2
| 26
| 93.81
|
|
CN1C(CN)C(C)(C)CNNC1=S
|
CN1C(=S)NNCC(C)(C)C1CN
| false
|
CCC1C(C)C(C)CCCC1(C)C
|
S=C1NCCCNN1
| 202.327
| 58.1228
| -0.3356
| 3
| 3
| 31
| 53.32
|
NC1=CC=C(S1)C1CC=CC(=C)C1
|
C=C1C=CCC(c2ccc(N)s2)C1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
C=C1C=CCC(c2cccs2)C1
| 191.299
| 58.9864
| 3.3201
| 2
| 1
| 26
| 26.02
|
C=COC=CC(=C)C1=CNC(=N)S1
|
C=COC=CC(=C)c1c[nH]c(=N)s1
| false
|
CCCCCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 194.259
| 53.9804
| 2.24267
| 3
| 2
| 23
| 48.87
|
CCS(=O)(=O)CC(N)=C(C=O)C#N
|
CCS(=O)(=O)CC(N)=C(C#N)C=O
| false
|
CCC(CC)C(C)CC(C)(C)CC
| 202.235
| 47.2182
| -0.64362
| 5
| 1
| 23
| 101.02
|
|
CC1C2C3CS(=O)(=O)C1C1CC1N23
|
CC1C2C3CS(=O)(=O)C1C1CC1N32
| false
|
CC1C2C3CC(C)(C)C1C1CC1C32
|
O=S1(=O)CC2C3CC1C1CC1N32
| 199.275
| 48.0488
| -0.1256
| 3
| 0
| 26
| 37.15
|
OCC1OCOC11C2NC(=S)NC12
|
OCC1OCOC12C1NC(=S)NC12
| false
|
CCC1CCCC12C1CC(C)CC12
|
S=C1NC2C(N1)C21COCO1
| 202.235
| 47.0872
| -1.6811
| 4
| 3
| 23
| 62.75
|
CC=C(CC1=NSC(C=O)=N1)C#N
|
CC=C(C#N)Cc1nsc(C=O)n1
| false
|
CCC(CC)CC1CCC(CC)C1
|
c1ncsn1
| 193.231
| 48.3705
| 1.36298
| 5
| 0
| 20
| 66.64
|
O=CCC1=NS(=O)(=O)C=C1C1CN1
|
O=CCC1=NS(=O)(=O)C=C1C1CN1
| true
|
CCCC1CC(C)(C)CC1C1CC1
|
O=S1(=O)C=C(C2CN2)C=N1
| 200.219
| 46.9095
| -0.7845
| 4
| 1
| 21
| 85.51
|
OCC(O)C12CCN1C(=S)NC2=O
|
O=C1NC(=S)N2CCC12C(O)CO
| false
|
CCC(C)C12CCC1C(C)CC2C
|
O=C1NC(=S)N2CCC12
| 202.235
| 47.8873
| -1.8012
| 4
| 3
| 23
| 72.8
|
ClC1=CNC2=C1CC1(CCN21)C#N
|
N#CC12CCN1c1[nH]cc(Cl)c1C2
| false
|
CCC12CCC1C1CCC(C)C1C2
|
c1cc2c([nH]1)N1CCC1C2
| 193.637
| 49.8137
| 1.69668
| 2
| 1
| 21
| 42.82
|
C=C1C2CN2C=NC1C1=CN=CS1
|
C=C1C(c2cncs2)N=CN2CC12
| false
|
CC1C(C2CCCC2)CCC2CC21
|
C=C1C(c2cncs2)N=CN2CC12
| 191.259
| 52.981
| 1.4665
| 4
| 0
| 22
| 28.26
|
CCC1=C(O)C(C#C)=C(S1)C1CC1
|
C#Cc1c(C2CC2)sc(CC)c1O
| false
|
CCC1CC(C2CC2)C(CC)C1C
|
c1csc(C2CC2)c1
| 192.283
| 55.2718
| 2.8748
| 2
| 1
| 25
| 20.23
|
NC(=N)C12NS(=O)(=O)C(C=C1)C2=O
|
N=C(N)C12C=CC(C1=O)S(=O)(=O)N2
| false
|
CC(C)C12CCC(C1C)C(C)(C)C2
|
O=C1C2C=CC1S(=O)(=O)N2
| 201.207
| 44.6356
| -1.89833
| 4
| 3
| 20
| 113.11
|
C=CN1CC2=C(CNC1=S)SC=C2
|
C=CN1Cc2ccsc2CNC1=S
| false
|
CCC1CC2CCCC2CCC1C
|
S=C1NCc2ccsc2CN1
| 210.327
| 59.4967
| 2.0817
| 2
| 1
| 23
| 15.27
|
C(C1C=CC=CC=C1)C1=NN=CS1
|
C1=CC=CC(Cc2nncs2)C=C1
| false
|
C1CCCC(CC2CCCC2)CC1
|
C1=CC=CC(Cc2nncs2)C=C1
| 190.271
| 54.523
| 2.379
| 3
| 0
| 23
| 25.78
|
N=C1C(N=C2SC=CN12)C1COC1
|
N=C1C(C2COC2)N=C2SC=CN12
| false
|
CC1C2CCCC2CC1C1CCC1
|
N=C1C(C2COC2)N=C2SC=CN12
| 195.247
| 51.8287
| 0.86827
| 4
| 1
| 22
| 48.68
|
CN1CC(CCC1=NN)S(O)(=O)=O
|
CN1CC(S(=O)(=O)O)CCC1=NN
| false
|
CCC1CCC(C(C)(C)C)CC1C
|
N=C1CCCCN1
| 207.255
| 48.823
| -0.7594
| 4
| 2
| 26
| 95.99
|
CC1(ON(C=N)S(=O)(=O)C1=C)C#C
|
C#CC1(C)ON(C=N)S(=O)(=O)C1=C
| false
|
CCC1CC(C)(CC)C(C)C1(C)C
|
C=C1CONS1(=O)=O
| 200.219
| 47.0055
| 0.07607
| 4
| 1
| 21
| 70.46
|
NCC1=NN2CC3COC3C2=C1Cl
|
NCc1nn2c(c1Cl)C1OCC1C2
| false
|
CCC1CC2CC3CCC3C2C1C
|
c1cc2n(n1)CC1COC21
| 199.641
| 47.3114
| 0.6963
| 4
| 1
| 23
| 53.07
|
CC1N2CCNCCS(=O)(=O)C12C
|
CC1N2CCNCCS(=O)(=O)C12C
| true
|
CC1C2CCCCCC(C)(C)C12C
|
O=S1(=O)CCNCCN2CC21
| 204.295
| 51.2295
| -0.5753
| 4
| 1
| 29
| 49.18
|
CNCC=CCCNC1=NN=CS1
|
CNCC=CCCNc1nncs1
| false
|
CCCCCCCCC1CCCC1
|
c1nncs1
| 198.295
| 56.0824
| 1.1157
| 5
| 2
| 27
| 49.84
|
C#CCC(CC#C)NC1=NSN=C1
|
C#CCC(CC#C)Nc1cnsn1
| false
|
CCCC(CCC)CC1CCCC1
|
c1cnsn1
| 191.259
| 54.2197
| 1.3652
| 4
| 1
| 22
| 37.81
|
CN1N=C2CCC=C(C)N2NC1=S
|
CC1=CCCC2=NN(C)C(=S)NN12
| false
|
CC1CC2CCCC(C)C2CC1C
|
S=C1NN=C2CCC=CN2N1
| 196.279
| 55.7617
| 1.0344
| 3
| 1
| 25
| 30.87
|
CCOCCC(C)C1=CSN=C1N
|
CCOCCC(C)c1csnc1N
| false
|
CCCCCC(C)C1CCCC1C
|
c1cnsc1
| 200.307
| 56.0514
| 2.2554
| 4
| 1
| 29
| 48.14
|
CS(=O)(=O)C1CCC=CN(C1)C=N
|
CS(=O)(=O)C1CCC=CN(C=N)C1
| false
|
CCC1CCCCC(C(C)(C)C)C1
|
C1=CNCCCC1
| 202.279
| 52.4955
| 0.61617
| 3
| 1
| 27
| 61.23
|
COC(=C)C1=C2C=C(C)SC2=NS1
|
C=C(OC)c1snc2sc(C)cc12
| false
|
CCC(C)C1CCC2CC(C)CC21
|
c1cc2csnc2s1
| 211.311
| 58.277
| 3.28332
| 4
| 0
| 22
| 22.12
|
CC1=CN=C(S1)N1CC2CCC2C1
|
Cc1cnc(N2CC3CCC3C2)s1
| false
|
CC1CCC(C2CC3CCC3C2)C1
|
c1csc(N2CC3CCC3C2)n1
| 194.303
| 55.278
| 2.29772
| 3
| 0
| 27
| 16.13
|
CS(=O)(=O)C(C1CO1)C1(CO1)C=O
|
CS(=O)(=O)C(C1CO1)C1(C=O)CO1
| false
|
CCC1(C(C2CC2)C(C)(C)C)CC1
|
C1OC1CC1CO1
| 206.219
| 43.1188
| -1.2337
| 5
| 0
| 23
| 76.27
|
CC12CC3=C(N=CS3)C(C)(O1)C2N
|
CC12Cc3scnc3C(C)(O1)C2N
| false
|
CC1C2(C)CC3CCCC3C1(C)C2
|
c1nc2c(s1)CC1CC2O1
| 196.275
| 50.6354
| 1.0306
| 4
| 1
| 25
| 48.14
|
NC1C2C(CCNS1(=O)=O)C2C#C
|
C#CC1C2CCNS(=O)(=O)C(N)C12
| false
|
CCC1C2CCCC(C)(C)C(C)C12
|
O=S1(=O)CC2CC2CCN1
| 200.263
| 48.8179
| -0.9103
| 3
| 2
| 25
| 72.19
|
O=C1C=CCOC1OC1=CSN=C1
|
O=C1C=CCOC1Oc1cnsc1
| false
|
CC1CCCCC1CC1CCCC1
|
O=C1C=CCOC1Oc1cnsc1
| 197.215
| 46.629
| 1.0035
| 5
| 0
| 20
| 48.42
|
CC1=NC(=CC2=CSC=C2)C(=O)N1
|
CC1=NC(=Cc2ccsc2)C(=O)N1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
O=C1NC=NC1=Cc1ccsc1
| 192.243
| 53.5477
| 1.6372
| 3
| 1
| 21
| 41.46
|
OC=CC1=CC2=C(S1)C(=C)CNN2
|
C=C1CNNc2cc(C=CO)sc21
| false
|
CCCC1CC2CCCC(C)C2C1
|
C=C1CNNc2ccsc21
| 194.259
| 56.6412
| 2.2201
| 4
| 3
| 23
| 44.29
|
CC=COC1(C)OC=CCS1(=O)=O
|
CC=COC1(C)OC=CCS1(=O)=O
| true
|
CCCCC1(C)CCCCC1(C)C
|
O=S1(=O)CC=COC1
| 204.247
| 48.3158
| 1.169
| 4
| 0
| 25
| 52.6
|
CC(CCS(O)(=O)=O)C=CCCO
|
CC(C=CCCO)CCS(=O)(=O)O
| false
|
CCCCCC(C)CCC(C)(C)C
| 208.279
| 51.0394
| 0.839
| 3
| 2
| 29
| 74.6
|
|
ON(C=N)C(=C)S(=O)(=O)N(O)C=C
|
C=CN(O)S(=O)(=O)C(=C)N(O)C=N
| false
|
CCC(C)C(C)C(C)(C)C(C)CC
| 207.211
| 44.2915
| -0.07963
| 5
| 3
| 22
| 104.93
|
|
ON=C1CN2C3CCS(=O)(=O)C2C13
|
O=S1(=O)CCC2C3C(=NO)CN2C31
| false
|
CCC1CC2C3CCC(C)(C)C2C13
|
N=C1CN2C3CCS(=O)(=O)C2C13
| 202.235
| 45.3973
| -0.7248
| 5
| 1
| 23
| 69.97
|
O=S1(=O)CCN2CCC1C1OC1C2
|
O=S1(=O)CCN2CCC1C1OC1C2
| true
|
CC1(C)CCC2CCC1C1CC1C2
|
O=S1(=O)CCN2CCC1C1OC1C2
| 203.263
| 47.2928
| -0.7435
| 4
| 0
| 26
| 49.91
|
CC1CN1C1=C(C#N)C(N)=C(C)S1
|
Cc1sc(N2CC2C)c(C#N)c1N
| false
|
CCC1C(C)C(C)CC1C1CC1C
|
c1csc(N2CC2)c1
| 193.275
| 54.9914
| 1.7189
| 4
| 1
| 24
| 52.82
|
CC1=C2N=C3COC=C3C2=C(N)S1
|
Cc1sc(N)c2c1N=C1COC=C12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
C1=C2C(=Nc3cscc32)CO1
| 192.243
| 54.4924
| 2.09592
| 4
| 1
| 21
| 47.61
|
CCC1N2C(=S)N3CCN=C3C12C
|
CCC1N2C(=S)N3CCN=C3C12C
| true
|
CCC1C2C(C)C3CCCC3C12C
|
S=C1N2CCN=C2C2CN12
| 195.291
| 55.929
| 0.8519
| 2
| 0
| 26
| 18.61
|
CS(=O)(=O)N1C=CC2C(O)C1C2=O
|
CS(=O)(=O)N1C=CC2C(=O)C1C2O
| false
|
CC1C2CCC(C(C)(C)C)C1C2C
|
O=C1C2C=CNC1C2
| 203.219
| 44.1146
| -1.2963
| 4
| 1
| 22
| 74.68
|
ON1C(=C)C2(O)CC2N(N=C)C1=S
|
C=NN1C(=S)N(O)C(=C)C2(O)CC12
| false
|
CCC1C(C)C(C)C(C)C2(C)CC12
|
C=C1NC(=S)NC2CC12
| 199.235
| 50.1063
| -0.0892
| 4
| 2
| 22
| 59.3
|
O=S1(=O)C=NN2CCCCON=C12
|
O=S1(=O)C=NN2CCCCON=C21
| false
|
CC1(C)CCC2CCCCCCC21
|
O=S1(=O)C=NN2CCCCON=C21
| 203.223
| 46.7388
| -0.2585
| 6
| 0
| 22
| 71.33
|
CCN(O)S(=O)(=O)C(=C)CC1CC1
|
C=C(CC1CC1)S(=O)(=O)N(O)CC
| false
|
CCC(C)C(C)(C)C(C)CC1CC1
|
C1CC1
| 205.279
| 49.5673
| 1.3411
| 3
| 1
| 28
| 57.61
|
CCCOC1=C(N)C=C2N=CSN12
|
CCCOc1c(N)cc2ncsn12
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2ncsn2c1
| 197.263
| 53.2674
| 1.7668
| 5
| 1
| 24
| 52.55
|
C=NNC=C1CS(=O)(=O)C(=C)C1=N
|
C=NNC=C1CS(=O)(=O)C(=C)C1=N
| true
|
CCCCC1CC(C)(C)C(C)C1C
|
C=C1CS(=O)(=O)C(=C)C1=N
| 199.235
| 51.4212
| 0.03737
| 5
| 2
| 22
| 82.38
|
CN1C=C(C)C(C)(C)C(=C)NC1=S
|
C=C1NC(=S)N(C)C=C(C)C1(C)C
| false
|
CC1CC(C)C(C)(C)C(C)CC1C
|
C=C1CC=CNC(=S)N1
| 196.319
| 60.1747
| 2.25
| 1
| 1
| 29
| 15.27
|
N=C(C=O)N1CC2CC1S(=O)(=O)O2
|
N=C(C=O)N1CC2CC1S(=O)(=O)O2
| true
|
CCC(C)C1CC2CC1C(C)(C)C2
|
O=S1(=O)OC2CNC1C2
| 204.207
| 42.6945
| -1.07703
| 5
| 1
| 21
| 87.53
|
OC(=O)C1=C(Cl)C(=O)N(C=C1)N=C
|
C=Nn1ccc(C(=O)O)c(Cl)c1=O
| false
|
CCC1CCC(C(C)C)C(C)C1C
|
O=c1cccc[nH]1
| 200.581
| 47.6183
| 0.6636
| 4
| 1
| 18
| 71.66
|
COC1CN(CC1=C)N(C)C(N)=S
|
C=C1CN(N(C)C(N)=S)CC1OC
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
C=C1CCNC1
| 201.295
| 56.0584
| -0.0364
| 3
| 1
| 28
| 41.73
|
CC(CC1=COS(=O)(=O)C1)N1CC1
|
CC(CC1=COS(=O)(=O)C1)N1CC1
| true
|
CC(CC1CCC(C)(C)C1)C1CC1
|
O=S1(=O)CC(CCN2CC2)=CO1
| 203.263
| 48.6068
| 0.3245
| 4
| 0
| 26
| 46.38
|
CC1NC(=S)N(CC2(C)CC12)N=C
|
C=NN1CC2(C)CC2C(C)NC1=S
| false
|
CCC1CC2(C)CC2C(C)CC1C
|
S=C1NCC2CC2CN1
| 197.307
| 57.6647
| 1.2068
| 2
| 1
| 28
| 27.63
|
CNC1=C2COCCON=C(N1)S2
|
CNC1=C2COCCON=C(N1)S2
| true
|
CCC1CC2CCCCCCC1C2
|
C1=C2COCCON=C(N1)S2
| 201.251
| 51.0184
| 0.0291
| 6
| 2
| 24
| 54.88
|
COC1(C)C(O)C2CC(O2)S1(=O)=O
|
COC1(C)C(O)C2CC(O2)S1(=O)=O
| true
|
CCC1(C)C(C)C2CC(C2)C1(C)C
|
O=S1(=O)CCC2CC1O2
| 208.235
| 43.6186
| -0.7467
| 5
| 1
| 25
| 72.83
|
CC1=C2OCC(=C)S(=O)(=O)C2=NN1
|
C=C1COc2c(n[nH]c2C)S1(=O)=O
| false
|
CC1CCC2C1CCC(C)C2(C)C
|
C=C1COc2c[nH]nc2S1(=O)=O
| 200.219
| 45.1455
| 0.39792
| 4
| 1
| 21
| 72.05
|
CC1C(C)N1CC1=C(Cl)C(C)=NO1
|
Cc1noc(CN2C(C)C2C)c1Cl
| false
|
CC1CCC(CC2C(C)C2C)C1C
|
c1cc(CN2CC2)on1
| 200.669
| 50.717
| 2.22902
| 3
| 0
| 26
| 29.04
|
CC1(CC=C)CCC2=NSC=C2C1
|
C=CCC1(C)CCc2nscc2C1
| false
|
CCCC1(C)CCC2CCCC2C1
|
c1snc2c1CCCC2
| 193.315
| 57.06
| 3.2142
| 2
| 0
| 28
| 12.89
|
NC1CC1C12CCC1NC(=S)NN2
|
NC1CC1C12CCC1NC(=S)NN2
| true
|
CC1CCC2(C3CC3C)CCC2C1
|
S=C1NNC2(C3CC3)CCC2N1
| 198.295
| 53.8405
| -0.7829
| 3
| 4
| 27
| 62.11
|
CC(=O)CCOC1COCS1(=O)=O
|
CC(=O)CCOC1COCS1(=O)=O
| true
|
CC(C)CCCC1CCCC1(C)C
|
O=S1(=O)CCOC1
| 208.235
| 44.7768
| -0.2893
| 5
| 0
| 25
| 69.67
|
CC1C2CC1S(=O)(=O)ON=CNN2
|
CC1C2CC1S(=O)(=O)ON=CNN2
| true
|
CC1C2CCCCCC(C)(C)C1C2
|
O=S1(=O)ON=CNNC2CC1C2
| 205.239
| 46.1252
| -0.8391
| 6
| 2
| 24
| 79.79
|
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