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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CN(N=C)S(=O)(=O)C1
|
C=NN1CC(O)CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCN1
| 164.186
| 36.0486
| -1.3917
| 4
| 1
| 18
| 69.97
|
NC(C#C)C1=CNSC1=N
|
C#CC(N)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 153.21
| 40.2858
| 0.18867
| 3
| 3
| 17
| 65.66
|
COC1=CC(Cl)=C(N1)C#C
|
C#Cc1[nH]c(OC)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 155.584
| 40.2897
| 1.658
| 1
| 1
| 16
| 25.02
|
CNC1=C(CN)SC(=O)N1
|
CNc1[nH]c(=O)sc1CN
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 159.214
| 42.3778
| -0.0632
| 4
| 3
| 19
| 70.91
|
CC(C)C1=CN=C(S1)C#N
|
CC(C)c1cnc(C#N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 152.222
| 40.918
| 2.13818
| 3
| 0
| 18
| 36.68
|
CC1C(=C)C=NNS1(=O)=O
|
C=C1C=NNS(=O)(=O)C1C
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=NNS(=O)(=O)C1
| 160.198
| 39.1495
| -0.1501
| 3
| 1
| 18
| 58.53
|
CC1CCC2=C1C(=O)SN2
|
CC1CCc2[nH]sc(=O)c21
| false
|
CC1CCC2CCC(C)C12
|
O=c1s[nH]c2c1CCC2
| 155.222
| 41.6757
| 1.4861
| 2
| 1
| 19
| 32.86
|
CC1=C2COC2=C(CN)S1
|
Cc1sc(CN)c2c1CO2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CO2
| 155.222
| 41.2794
| 1.40762
| 3
| 1
| 19
| 35.25
|
CC(C)C1=CC=C(CO)S1
|
CC(C)c1ccc(CO)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 156.25
| 44.3308
| 2.3638
| 2
| 1
| 22
| 20.23
|
CCC(C)CS(=O)(=O)C=C
|
C=CS(=O)(=O)CC(C)CC
| false
|
CCC(C)CC(C)(C)CC
| 162.254
| 43.4388
| 1.5908
| 2
| 0
| 24
| 34.14
|
|
CC=CN1OC=NNC1=S
|
CC=CN1OC=NNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NN=CON1
| 157.198
| 41.9637
| 0.585
| 3
| 1
| 17
| 36.86
|
CC=C1C=CC(=O)S1(=O)=O
|
CC=C1C=CC(=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1C=CC(=O)S1(=O)=O
| 158.178
| 36.8238
| 0.4014
| 3
| 0
| 16
| 51.21
|
CC1C2CS(=O)(=O)C1CO2
|
CC1C2CS(=O)(=O)C1CO2
| true
|
CC1C2CCC1C(C)(C)C2
|
O=S1(=O)CC2CC1CO2
| 162.21
| 36.4788
| -0.1817
| 3
| 0
| 20
| 43.37
|
C=CC1CCCNS1(=O)=O
|
C=CC1CCCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
COS(=O)(=O)C1C(C)C1O
|
COS(=O)(=O)C1C(C)C1O
| true
|
CCC(C)(C)C1C(C)C1C
|
C1CC1
| 166.198
| 34.8876
| -0.6582
| 4
| 1
| 20
| 63.6
|
O=CC12CC1NC(=S)NN2
|
O=CC12CC1NC(=S)NN2
| true
|
CCC12CCC(C)CC1C2
|
S=C1NNC2CC2N1
| 157.198
| 39.2051
| -1.3213
| 3
| 3
| 17
| 53.16
|
CC(C)N1SC(=N)N=C1C
|
Cc1nc(=N)sn1C(C)C
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1nc[nH]s1
| 157.242
| 41.0807
| 1.31339
| 4
| 1
| 21
| 41.67
|
CCC1=C(SC(N)=C1)C#C
|
C#Cc1sc(N)cc1CC
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 151.234
| 46.0444
| 1.874
| 2
| 1
| 19
| 26.02
|
CC(ON=C)C1=CSC=C1
|
C=NOC(C)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 155.222
| 43.368
| 2.4413
| 3
| 0
| 19
| 21.59
|
NCC1=C(NC=C1Cl)C=C
|
C=Cc1[nH]cc(Cl)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 156.616
| 43.7851
| 1.7698
| 1
| 2
| 19
| 41.81
|
CC1=CC(=C)C2=CSC=C12
|
C=C1C=C(C)c2cscc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1C=Cc2cscc21
| 148.23
| 47.004
| 3.1782
| 1
| 0
| 18
| 0
|
CC(N)C(O)C1=NSC=N1
|
CC(N)C(O)c1ncsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1ncsn1
| 159.214
| 38.5182
| -0.0813
| 5
| 2
| 19
| 72.03
|
C=CCNN=C1NC=CS1
|
C=CCNN=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 155.226
| 42.4324
| 0.6675
| 3
| 2
| 19
| 40.18
|
NC1CC2=C(SC=C12)C#C
|
C#Cc1scc2c1CC2N
| false
|
CCC1CCC2C(C)CC12
|
c1scc2c1CC2
| 149.218
| 42.8864
| 1.2853
| 2
| 1
| 17
| 26.02
|
NC1=CC(O)=C(N)C(Cl)=C1
|
Nc1cc(O)c(N)c(Cl)c1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 158.588
| 41.9416
| 1.21
| 3
| 3
| 17
| 72.27
|
CC1=CC=CC2=C1SN=N2
|
Cc1cccc2nnsc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2snnc2c1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
CC1=C(Cl)C=C(C#C)N1N
|
C#Cc1cc(Cl)c(C)n1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 154.6
| 42.2644
| 1.14502
| 2
| 1
| 17
| 30.95
|
ON1CC2=C(SN=C2)C1=N
|
N=C1c2sncc2CN1O
| false
|
CC1CC2CCCC2C1C
|
N=C1NCc2cnsc21
| 155.182
| 36.2722
| 0.67327
| 4
| 2
| 15
| 60.21
|
CNC1=CC(NC=O)=CS1
|
CNc1cc(NC=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.21
| 43.5524
| 1.3581
| 3
| 2
| 18
| 41.13
|
CS(=O)(=O)C1=NN2CC2C1
|
CS(=O)(=O)C1=NN2CC2C1
| true
|
CC(C)(C)C1CC2CC2C1
|
C1=NN2CC2C1
| 160.198
| 37.3898
| -0.5676
| 4
| 0
| 18
| 49.51
|
CC(=C)S(=O)(=O)C1CNC1
|
C=C(C)S(=O)(=O)C1CNC1
| false
|
CC(C)C(C)(C)C1CCC1
|
C1CNC1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 46.17
|
CC(O)C1=C(Cl)C=CN1C
|
CC(O)c1c(Cl)ccn1C
| false
|
CC(C)C1C(C)CCC1C
|
c1cc[nH]c1
| 159.616
| 41.0568
| 1.7318
| 2
| 1
| 20
| 25.16
|
CC1=C2OC=C(O)C2=CS1
|
Cc1scc2c(O)coc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cscc2o1
| 154.19
| 40.4928
| 2.50832
| 3
| 1
| 16
| 33.37
|
OCC1=CC=CC(O)=C1Cl
|
OCc1cccc(O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 158.584
| 39.0396
| 1.5379
| 2
| 2
| 17
| 40.46
|
NC(=S)NCC1=CCCO1
|
NC(=S)NCC1=CCCO1
| true
|
CC(C)CCC1CCCC1
|
C1=COCC1
| 158.226
| 43.4401
| 0.1238
| 2
| 2
| 20
| 47.28
|
CC(O)CS(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)CC(C)O
| false
|
CC(C)CC(C)(C)C(C)C
| 164.226
| 40.2816
| 0.3156
| 3
| 1
| 22
| 54.37
|
|
CCC#CS(=O)(=O)N(C)N
|
CCC#CS(=O)(=O)N(C)N
| true
|
CCCCC(C)(C)C(C)C
| 162.214
| 38.9372
| -0.5074
| 3
| 1
| 20
| 63.4
|
|
CC=CCOCS(O)(=O)=O
|
CC=CCOCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 166.198
| 37.1816
| 0.4244
| 3
| 1
| 20
| 63.6
|
|
OCC(=O)CC1=CSC=C1
|
O=C(CO)Cc1ccsc1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 156.206
| 40.1158
| 0.852
| 3
| 1
| 18
| 37.3
|
OS(=O)(=O)CC1CCCO1
|
O=S(=O)(O)CC1CCCO1
| false
|
CC(C)(C)CC1CCCC1
|
C1CCOC1
| 166.198
| 35.3896
| 0.0532
| 3
| 1
| 20
| 63.6
|
C(CC1=CN=CS1)C1CN1
|
c1ncc(CCC2CN2)s1
| false
|
C1CCC(CCC2CC2)C1
|
c1ncc(CCC2CN2)s1
| 154.238
| 42.2257
| 1.0475
| 3
| 1
| 20
| 34.83
|
CC(=C)S(=O)(=O)CC(N)=O
|
C=C(C)S(=O)(=O)CC(N)=O
| false
|
CC(C)CC(C)(C)C(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
C=C(CC1=NSN=C1)C=O
|
C=C(C=O)Cc1cnsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsn1
| 154.194
| 38.817
| 0.8357
| 4
| 0
| 16
| 42.85
|
NS(=O)(=O)NCC#CC=O
|
NS(=O)(=O)NCC#CC=O
| true
|
CCCCCCC(C)(C)C
| 162.17
| 34.9499
| -2.0182
| 3
| 2
| 16
| 89.26
|
|
C=CC(=C)N1SC=NC1=O
|
C=CC(=C)n1scnc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ncs[nH]1
| 154.194
| 41.901
| 0.9615
| 4
| 0
| 16
| 34.89
|
ON1C=C(Cl)C=C1CC#C
|
C#CCc1cc(Cl)cn1O
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 155.584
| 39.1635
| 1.5545
| 2
| 1
| 16
| 25.16
|
CC1CCS(=O)(=O)CC=C1
|
CC1C=CCS(=O)(=O)CC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CC=CCCC1
| 160.238
| 41.5748
| 0.9972
| 2
| 0
| 22
| 34.14
|
CCN(C)C(=S)N(N)CC
|
CCN(C)C(=S)N(N)CC
| true
|
CCC(C)C(C)C(C)CC
| 161.274
| 47.4694
| 0.4186
| 2
| 1
| 25
| 32.5
|
|
ClC1=CC=CC=C1C1CC1
|
Clc1ccccc1C1CC1
| false
|
CC1CCCCC1C1CC1
|
c1ccc(C2CC2)cc1
| 152.624
| 43.427
| 3.2174
| 0
| 0
| 19
| 0
|
O=C1SN2C3CC(C3)C2=N1
|
O=c1nc2n(s1)C1CC2C1
| false
|
CC1CC2C3CC(C3)C2C1
|
O=c1nc2n(s1)C1CC2C1
| 154.194
| 37.386
| 0.7369
| 4
| 0
| 16
| 34.89
|
CNN1C=CSC1=NOC
|
CNn1ccsc1=NOC
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ccs1
| 159.214
| 40.1657
| 0.185
| 5
| 1
| 19
| 38.55
|
CC(N)CC1=NSC=C1C
|
Cc1csnc1CC(C)N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.254
| 44.2044
| 1.34122
| 3
| 1
| 22
| 38.91
|
NC(=N)CC1=NSC(O)=C1
|
N=C(N)Cc1cc(O)sn1
| false
|
CC(C)CC1CCC(C)C1
|
c1cnsc1
| 157.198
| 39.3969
| 0.32717
| 4
| 3
| 17
| 82.99
|
OC1C=CCNNS1(=O)=O
|
O=S1(=O)NNCC=CC1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)CC=CCNN1
| 164.186
| 35.205
| -1.7014
| 4
| 3
| 18
| 78.43
|
CC1C2N1NC(=S)NC2=C
|
C=C1NC(=S)NN2C(C)C12
| false
|
CC1CC(C)C2C(C)C2C1
|
C=C1NC(=S)NN2CC12
| 155.226
| 43.0984
| -0.0345
| 2
| 2
| 19
| 27.07
|
NC(=S)NCCC#CC=O
|
NC(=S)NCCC#CC=O
| true
|
CCCCCCCC(C)C
| 156.21
| 43.2451
| -0.588
| 2
| 2
| 18
| 55.12
|
|
CC1=C(C)N(N=C)C(=N)S1
|
C=Nn1c(C)c(C)sc1=N
| false
|
CCC1C(C)CC(C)C1C
|
N=c1[nH]ccs1
| 155.226
| 42.5847
| 1.10961
| 4
| 1
| 19
| 41.14
|
CCC(=O)C1=CSC=C1C
|
CCC(=O)c1cscc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 154.234
| 43.6775
| 2.64922
| 2
| 0
| 20
| 17.07
|
CC(=O)OC1=C(C)SC=C1
|
CC(=O)Oc1ccsc1C
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 156.206
| 40.365
| 1.98182
| 3
| 0
| 18
| 26.3
|
CCCCNC(=S)NNC
|
CCCCNC(=S)NNC
| true
|
CCCCCC(C)CCC
| 161.274
| 47.7041
| 0.385
| 2
| 3
| 25
| 36.09
|
|
CN1CCNC2=C1SC=N2
|
CN1CCNc2ncsc21
| false
|
CC1CCCC2CCCC12
|
c1nc2c(s1)NCCN2
| 155.226
| 43.8737
| 1.0048
| 4
| 1
| 19
| 28.16
|
C=CC=CC1=NC(=N)SN1
|
C=CC=Cc1nc(=N)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 153.21
| 41.5504
| 1.14987
| 3
| 2
| 17
| 52.53
|
O=C1SN=C(CC2CC2)S1
|
O=c1snc(CC2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1snc(CC2CC2)s1
| 173.262
| 42.689
| 1.5173
| 4
| 0
| 17
| 29.96
|
CC1C(C)N1C(=S)N(C)C
|
CC1C(C)N1C(=S)N(C)C
| true
|
CC(C)C(C)C1C(C)C1C
|
C1CN1
| 158.27
| 47.048
| 0.9255
| 1
| 0
| 24
| 6.25
|
CC(C)NS(=O)(=O)CC=C
|
C=CCS(=O)(=O)NC(C)C
| false
|
CCCC(C)(C)CC(C)C
| 163.242
| 42.2555
| 0.5002
| 2
| 1
| 23
| 46.17
|
|
ONS(=O)(=O)CCN1CC1
|
O=S(=O)(CCN1CC1)NO
| false
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 166.202
| 35.149
| -1.3894
| 4
| 2
| 20
| 69.41
|
CN(NCCC=O)C(N)=S
|
CN(NCCC=O)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 161.23
| 43.2321
| -0.7446
| 3
| 2
| 21
| 58.36
|
|
ClC1=C2CCCCN2N=C1
|
Clc1cnn2c1CCCC2
| false
|
CC1CCC2CCCCC12
|
c1cc2n(n1)CCCC2
| 156.616
| 40.175
| 1.8728
| 2
| 0
| 19
| 17.82
|
CC1=CSC2=C1NN=C2N
|
Cc1csc2c(N)n[nH]c12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2[nH]ncc2s1
| 153.21
| 43.1201
| 1.51502
| 3
| 2
| 17
| 54.7
|
NCC1=C(Cl)C=CC=C1Cl
|
NCc1c(Cl)cccc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccccc1
| 176.046
| 44.3534
| 2.4521
| 1
| 1
| 17
| 26.02
|
OC1=C(C=NS1)C#CC#N
|
N#CC#Cc1cnsc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 150.162
| 36.2698
| 0.72378
| 4
| 1
| 12
| 56.91
|
CC(=C)C1=CC(NN)=NS1
|
C=C(C)c1cc(NN)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 155.226
| 44.6321
| 1.4618
| 4
| 2
| 19
| 50.94
|
CCC1=C(O)C(C=O)=NS1
|
CCc1snc(C=O)c1O
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 157.194
| 38.5443
| 1.2236
| 4
| 1
| 17
| 50.19
|
CC1OCS(=O)(=O)C1=CN
|
CC1OCS(=O)(=O)C1=CN
| true
|
CCC1C(C)CCC1(C)C
|
C=C1COCS1(=O)=O
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
CC(=NN=C)C1=CSC=C1
|
C=NN=C(C)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 152.222
| 46.079
| 2.1727
| 3
| 0
| 18
| 24.72
|
O=CC12NC(C=C1)S2(=O)=O
|
O=CC12C=CC(N1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2C=CC1N2
| 159.166
| 33.7785
| -1.2045
| 4
| 1
| 15
| 63.24
|
CC1=NC2=C(O1)C=C(N)S2
|
Cc1nc2sc(N)cc2o1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2sccc2o1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
CN1C(=O)SC=C1C(C)=O
|
CC(=O)c1csc(=O)n1C
| false
|
CC(C)C1CCC(C)C1C
|
O=c1[nH]ccs1
| 157.194
| 39.5645
| 0.6494
| 4
| 0
| 17
| 39.07
|
C=C(C#N)N1N=CSC1=N
|
C=C(C#N)n1ncsc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ncs1
| 152.182
| 36.9017
| 0.41835
| 5
| 1
| 14
| 65.46
|
COS(=O)(=O)C(C)(C)CN
|
COS(=O)(=O)C(C)(C)CN
| true
|
CCC(C)(C)C(C)(C)CC
| 167.23
| 39.0622
| -0.3001
| 4
| 1
| 23
| 69.39
|
|
COC1CC(C1)S(C)(=O)=O
|
COC1CC(S(C)(=O)=O)C1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1CCC1
| 164.226
| 38.6628
| 0.2084
| 3
| 0
| 22
| 43.37
|
CC1=C(C)S(=O)(=O)C(=O)C1
|
CC1=C(C)S(=O)(=O)C(=O)C1
| true
|
CC1CC(C)C(C)(C)C1C
|
O=C1CC=CS1(=O)=O
| 160.194
| 36.9178
| 0.6254
| 3
| 0
| 18
| 51.21
|
CC1(OC2=CSC=C12)C#C
|
C#CC1(C)Oc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CO2
| 150.202
| 41.132
| 1.9889
| 2
| 0
| 16
| 9.23
|
NC12CC(C1)C1=C2SN=N1
|
NC12CC(C1)c1nnsc12
| false
|
CC12CC(C1)C1CCCC12
|
C1C2CC1c1snnc12
| 153.21
| 37.7494
| 0.5831
| 4
| 1
| 17
| 51.8
|
C=CC12CC(C1)NC(=S)N2
|
C=CC12CC(C1)NC(=S)N2
| true
|
CCC12CC(C)CC(C1)C2
|
S=C1NC2CC(C2)N1
| 154.238
| 44.8194
| 0.5513
| 1
| 2
| 20
| 24.06
|
CCN1CS(=O)(=O)OC=N1
|
CCN1CS(=O)(=O)OC=N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CNN=CO1
| 164.186
| 35.7438
| -0.4309
| 5
| 0
| 18
| 58.97
|
CCC(O)C1=C(O)SC=C1
|
CCC(O)c1ccsc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 158.222
| 41.2346
| 1.8971
| 3
| 2
| 20
| 40.46
|
N=C1C=CSN1CCC=O
|
N=c1ccsn1CCC=O
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 156.21
| 38.8447
| 0.61807
| 4
| 1
| 18
| 45.85
|
CC1=C2SC(=O)NN2N=C1
|
Cc1cnn2[nH]c(=O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]n2nccc2s1
| 155.182
| 38.4267
| 0.39252
| 4
| 1
| 15
| 50.16
|
S=C1N2CC2C2=NCCN12
|
S=C1N2CCN=C2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2CCN=C2C2CN12
| 153.21
| 42.1
| -0.3168
| 2
| 0
| 17
| 18.61
|
CCC(=C)C1=CSC(=O)N1
|
C=C(CC)c1csc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 155.222
| 44.2647
| 1.8596
| 2
| 1
| 19
| 32.86
|
CNC(=O)C1=CNC(=N)S1
|
CNC(=O)c1c[nH]c(=N)s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 157.198
| 37.9146
| -0.08473
| 3
| 3
| 17
| 68.74
|
NC1=NN=C(COC=C)S1
|
C=COCc1nnc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1nncs1
| 157.198
| 39.3074
| 0.7804
| 5
| 1
| 17
| 61.03
|
ClC1=CN(CC#C)NC1=O
|
C#CCn1cc(Cl)c(=O)[nH]1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1cc[nH][nH]1
| 156.572
| 38.8957
| 0.463
| 2
| 1
| 15
| 37.79
|
OCCCCC1=CC=NS1
|
OCCCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.238
| 42.1378
| 1.4581
| 3
| 1
| 21
| 33.12
|
CC1OC2=C(O1)C(Cl)=CN2
|
CC1Oc2[nH]cc(Cl)c2O1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c([nH]1)OCO2
| 159.572
| 36.5207
| 1.7853
| 2
| 1
| 16
| 34.25
|
NC(=S)N1OCCC1C#C
|
C#CC1CCON1C(N)=S
| false
|
CCC1CCCC1C(C)C
|
C1CNOC1
| 156.21
| 41.8144
| -0.1309
| 2
| 1
| 18
| 38.49
|
OC1C2NC1C1=C2SC=C1
|
OC1C2NC1c1sccc12
| false
|
CC1C2CC1C1CCCC21
|
c1cc2c(s1)C1CC2N1
| 153.206
| 38.9435
| 0.808
| 3
| 2
| 17
| 32.26
|
CC=C1CNC(=S)N1C=O
|
CC=C1CNC(=S)N1C=O
| true
|
CCC1CCC(C)C1CC
|
C=C1CNC(=S)N1
| 156.21
| 42.2607
| 0.2367
| 2
| 1
| 18
| 32.34
|
CC1CC=CN1S(N)(=O)=O
|
CC1CC=CN1S(N)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNCC1
| 162.214
| 38.1652
| -0.2022
| 2
| 1
| 20
| 63.4
|
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