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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NOC(S1)=NN=C
|
C=NN=c1onc(CC)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1oncs1
| 157.198
| 38.87
| 0.8148
| 5
| 0
| 17
| 50.75
|
CC1=CC(Cl)=C(N1)N1CC1
|
Cc1cc(Cl)c(N2CC2)[nH]1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1c[nH]c(N2CC2)c1
| 156.616
| 42.7527
| 1.79652
| 1
| 1
| 19
| 18.8
|
CC(C)=CCS(=O)(=O)C#N
|
CC(C)=CCS(=O)(=O)C#N
| true
|
CCC(C)(C)CCC(C)C
| 159.21
| 38.8308
| 0.84848
| 3
| 0
| 19
| 57.93
|
|
CC1C2N1CS(=O)(=O)C2=O
|
CC1C2C(=O)S(=O)(=O)CN12
| false
|
CC1C2CC(C)(C)C(C)C12
|
O=C1C2CN2CS1(=O)=O
| 161.182
| 33.8828
| -1.0284
| 4
| 0
| 17
| 54.22
|
CC1OCS(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)COC1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1COCS(=O)(=O)N1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
CCNC1=NSC(C)=C1Cl
|
CCNc1nsc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 176.672
| 46.0247
| 2.53672
| 3
| 1
| 19
| 24.92
|
CC1=C2CCON=C2SN1
|
CC1=C2CCON=C2SN1
| true
|
CC1CCC2CCCCC12
|
C1=C2CCON=C2SN1
| 156.21
| 41.4307
| 1.2456
| 4
| 1
| 18
| 33.62
|
CN1C=C(C)C2=C1SC=N2
|
Cc1cn(C)c2scnc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2ncsc2[nH]1
| 152.222
| 43.328
| 1.94322
| 3
| 0
| 18
| 17.82
|
CC=CC(C)(O)S(O)(=O)=O
|
CC=CC(C)(O)S(=O)(=O)O
| false
|
CCCC(C)(C)C(C)(C)C
| 166.198
| 36.9864
| 0.1588
| 3
| 2
| 20
| 74.6
|
|
O=CC1C(NS1(=O)=O)C#C
|
C#CC1NS(=O)(=O)C1C=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 159.166
| 34.5285
| -1.5113
| 3
| 1
| 15
| 63.24
|
C=CCC1=NSC(C=C)=N1
|
C=CCc1nsc(C=C)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 152.222
| 43.901
| 1.9096
| 3
| 0
| 18
| 25.78
|
NN=CN1C=CC(Cl)=C1O
|
NN=Cn1ccc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 159.576
| 39.1842
| 0.5972
| 4
| 2
| 16
| 63.54
|
CN(C)S(=O)(=O)NC(C)=N
|
CC(=N)NS(=O)(=O)N(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 165.218
| 39.1432
| -0.62043
| 3
| 2
| 21
| 73.26
|
|
O=S1(=O)CNC(CC#C)C1
|
C#CCC1CS(=O)(=O)CN1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCNC1
| 159.21
| 39.0275
| -0.6462
| 3
| 1
| 19
| 46.17
|
CN1C=CC2CCN2C1=S
|
CN1C=CC2CCN2C1=S
| true
|
CC1CCC2CCC2C1C
|
S=C1NC=CC2CCN12
| 154.238
| 44.612
| 0.8047
| 1
| 0
| 20
| 6.48
|
O=S1(=O)CC2C=CCON12
|
O=S1(=O)CC2C=CCON21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2C=CCON21
| 161.182
| 34.5058
| -0.4982
| 3
| 0
| 17
| 46.61
|
C=COCC1CNC(=S)N1
|
C=COCC1CNC(=S)N1
| true
|
CCCCC1CCC(C)C1
|
S=C1NCCN1
| 158.226
| 43.6734
| -0.0072
| 2
| 2
| 20
| 33.29
|
NC1=C2C=CSC2=C(O)O1
|
Nc1oc(O)c2sccc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2cocc2s1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
OC1CNC1C1=CSN=N1
|
OC1CNC1c1csnn1
| false
|
CC1CCC1C1CCCC1
|
c1snnc1C1CCN1
| 157.198
| 36.6595
| -0.4567
| 5
| 2
| 17
| 58.04
|
CC1=C(O)N2N=CSC2=N1
|
Cc1nc2scnn2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cn2ncsc2n1
| 155.182
| 37.2658
| 0.80482
| 5
| 1
| 15
| 50.42
|
CC1=COS(=O)(=O)CNC1
|
CC1=COS(=O)(=O)CNC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCC=CO1
| 163.198
| 36.6315
| -0.2027
| 4
| 1
| 19
| 55.4
|
CC1CN2C=CSC2=NO1
|
CC1CN2C=CSC2=NO1
| true
|
CC1CCC2CCCC2C1
|
C1=CN2CCON=C2S1
| 156.21
| 41.419
| 1.1961
| 4
| 0
| 18
| 24.83
|
NC1CON2C(=N)SC=C12
|
N=c1scc2n1OCC2N
| false
|
CC1CCC2C(C)CCC12
|
N=c1scc2n1OCC2
| 157.198
| 36.5391
| -0.52893
| 5
| 2
| 17
| 64.03
|
CN=C1N=CSN1CC#C
|
C#CCn1scnc1=NC
| false
|
CCCC1CCCC1CC
|
N=c1ncs[nH]1
| 153.21
| 40.424
| 0.1083
| 4
| 0
| 17
| 30.18
|
NCC1=CC2=C(NC=C2)S1
|
NCc1cc2cc[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2[nH]1
| 152.222
| 44.0671
| 1.6881
| 2
| 2
| 18
| 41.81
|
CC1=CC(Cl)=C(S1)[N+]([O-])=O
|
Cc1cc(Cl)c([N+](=O)[O-])s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 177.612
| 40.7204
| 2.61812
| 3
| 0
| 14
| 43.14
|
O=CC1=CCCOS1(=O)=O
|
O=CC1=CCCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCO1
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
CS(=O)(=O)C(CO)N1CC1
|
CS(=O)(=O)C(CO)N1CC1
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CN1
| 165.214
| 37.2906
| -1.335
| 4
| 1
| 21
| 57.38
|
N=C1COS(=O)(=O)CCN1
|
N=C1COS(=O)(=O)CCN1
| true
|
CC1CCCC(C)(C)CC1
|
N=C1COS(=O)(=O)CCN1
| 164.186
| 35.4682
| -1.08673
| 4
| 2
| 18
| 79.25
|
CC12CC(C=C1)S(=O)(=O)O2
|
CC12C=CC(C1)S(=O)(=O)O2
| false
|
CC12CCC(C1)C(C)(C)C2
|
O=S1(=O)OC2C=CC1C2
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
NNS(=O)(=O)CC#CCO
|
NNS(=O)(=O)CC#CCO
| true
|
CCCCCC(C)(C)CC
| 164.186
| 35.9717
| -2.2248
| 4
| 3
| 18
| 92.42
|
|
NN=CC1=NSC(CO)=C1
|
NN=Cc1cc(CO)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 157.198
| 39.8182
| -0.072
| 5
| 2
| 17
| 71.5
|
CN(C1CC1)C1=CC=NS1
|
CN(c1ccns1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1cc(NC2CC2)sn1
| 154.238
| 43.539
| 1.7417
| 3
| 0
| 20
| 16.13
|
CC1CCC2=CSC(=N)N12
|
CC1CCc2csc(=N)n21
| false
|
CC1CCC2CCC(C)C12
|
N=c1scc2n1CCC2
| 154.238
| 41.1957
| 1.53627
| 3
| 1
| 20
| 28.78
|
CCC1(C)CC1S(C)(=O)=O
|
CCC1(C)CC1S(C)(=O)=O
| true
|
CCC1(C)CC1C(C)(C)C
|
C1CC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
CC(C#N)C1=C(O)SC=N1
|
CC(C#N)c1ncsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 154.194
| 37.8068
| 1.47578
| 4
| 1
| 16
| 56.91
|
CN1N2CC2(C)CS1(=O)=O
|
CN1N2CC2(C)CS1(=O)=O
| true
|
CC1C2CC2(C)CC1(C)C
|
O=S1(=O)CC2CN2N1
| 162.214
| 36.6608
| -0.7491
| 3
| 0
| 20
| 40.39
|
CC1(C)OS(=O)(=O)OC=C1
|
CC1(C)C=COS(=O)(=O)O1
| false
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)OC=CCO1
| 164.182
| 34.3088
| 0.5703
| 4
| 0
| 18
| 52.6
|
CNN1C(O)=CSC1=NC
|
CN=c1scc(O)n1NC
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 159.214
| 40.7455
| -0.041
| 5
| 2
| 19
| 49.55
|
C=CN=C1CCS(=O)(=O)N1
|
C=CN=C1CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
N=C1CCS(=O)(=O)N1
| 160.198
| 39.1715
| -0.1485
| 3
| 1
| 18
| 58.53
|
CC1=CSC(CC#C)=C1O
|
C#CCc1scc(C)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 152.218
| 43.2578
| 1.93782
| 2
| 1
| 18
| 20.23
|
NC1=C(OC(=O)S1)C1CC1
|
Nc1sc(=O)oc1C1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1oc(C2CC2)cs1
| 157.194
| 39.2424
| 1.1609
| 4
| 1
| 17
| 56.23
|
COC1=CSN(N)C1=NC
|
CN=c1c(OC)csn1N
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 159.214
| 40.4984
| -0.1975
| 5
| 1
| 19
| 52.54
|
CCC(OC)S(=O)(=O)NC
|
CCC(OC)S(=O)(=O)NC
| true
|
CCC(CC)C(C)(C)CC
| 167.23
| 39.0675
| -0.0819
| 3
| 1
| 23
| 55.4
|
|
CCC(=C)N(O)C(=S)NC
|
C=C(CC)N(O)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 160.242
| 44.7142
| 1.1056
| 2
| 2
| 22
| 35.5
|
|
COC1=CC=C2N=CSN12
|
COc1ccc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1cc2ncsn2c1
| 154.194
| 39.621
| 1.4044
| 4
| 0
| 16
| 26.53
|
OCC1=CSC2=C1SN=C2
|
OCc1csc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2s1
| 171.246
| 43.4198
| 1.8501
| 4
| 1
| 15
| 33.12
|
C=C1NC(=S)NC(=N1)C#C
|
C#CC1=NC(=C)NC(=S)N1
| false
|
CCC1CC(C)CC(C)C1
|
C=C1N=CNC(=S)N1
| 151.194
| 44.2774
| -0.033
| 2
| 2
| 15
| 36.42
|
COCC1CNNS1(=O)=O
|
COCC1CNNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCNN1
| 166.202
| 35.7222
| -1.561
| 4
| 2
| 20
| 67.43
|
CN1CC2CCN2C(=S)N1
|
CN1CC2CCN2C(=S)N1
| true
|
CC1CC(C)C2CCC2C1
|
S=C1NNCC2CCN12
| 157.242
| 43.4747
| -0.2044
| 2
| 1
| 21
| 18.51
|
CC(=C)CC1=NSC(N)=N1
|
C=C(C)Cc1nsc(N)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1ncsn1
| 155.226
| 42.8394
| 1.2389
| 4
| 1
| 19
| 51.8
|
COC1=CCNC(=S)N1C
|
COC1=CCNC(=S)N1C
| true
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 158.226
| 43.4557
| 0.2941
| 2
| 1
| 20
| 24.5
|
CC1=C(Cl)C=NN1CC#C
|
C#CCn1ncc(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 154.6
| 40.807
| 1.47812
| 2
| 0
| 17
| 17.82
|
CNC(=S)N(N=C)C(C)C
|
C=NN(C(=S)NC)C(C)C
| false
|
CCC(C)C(CC)C(C)C
| 159.258
| 48.1817
| 0.8167
| 2
| 1
| 23
| 27.63
|
|
CCC1=NC(C=O)=C(N)S1
|
CCc1nc(C=O)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 156.21
| 41.2919
| 1.1002
| 4
| 1
| 18
| 55.98
|
CCN(C1CC1)S(N)(=O)=O
|
CCN(C1CC1)S(N)(=O)=O
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 164.23
| 38.5092
| -0.3258
| 2
| 1
| 22
| 63.4
|
NC(=N)S(=O)(=O)C=CC=O
|
N=C(N)S(=O)(=O)C=CC=O
| false
|
CCCCC(C)(C)C(C)C
| 162.17
| 36.0379
| -0.99273
| 4
| 2
| 16
| 101.08
|
|
CCNC=CS(=O)(=O)CC
|
CCNC=CS(=O)(=O)CC
| true
|
CCCCCC(C)(C)CC
| 163.242
| 42.2775
| 0.5018
| 3
| 1
| 23
| 46.17
|
|
O=S1(=O)CCNC2CC2O1
|
O=S1(=O)CCNC2CC2O1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CCNC2CC2O1
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 55.4
|
CCCNCC1=NC=NS1
|
CCCNCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.242
| 41.9067
| 1.0377
| 4
| 1
| 21
| 37.81
|
C=CN1OCC=CNC1=S
|
C=CN1OCC=CNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NC=CCON1
| 156.21
| 42.8617
| 0.7653
| 2
| 1
| 18
| 24.5
|
CN(C)C1=NC=C(CN)S1
|
CN(C)c1ncc(CN)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.242
| 44.3324
| 0.6678
| 4
| 1
| 21
| 42.15
|
C=NN1C2C=CC1S2(=O)=O
|
C=NN1C2C=CC1S2(=O)=O
| true
|
CCC1C2CCC1C2(C)C
|
O=S1(=O)C2C=CC1N2
| 158.182
| 37.0238
| -0.4456
| 4
| 0
| 16
| 49.74
|
CCC(=C)CNNC(N)=S
|
C=C(CC)CNNC(N)=S
| false
|
CCC(C)CCCC(C)C
| 159.258
| 47.3548
| 0.2904
| 2
| 3
| 23
| 50.08
|
|
C(CC1=NSN=C1)N1CC1
|
c1nsnc1CCN1CC1
| false
|
C1CCC(CCC2CC2)C1
|
c1nsnc1CCN1CC1
| 155.226
| 40.053
| 0.3962
| 4
| 0
| 19
| 28.79
|
CC1=CCC2=CC(=O)SN12
|
CC1=CCc2cc(=O)sn21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1cc2n(s1)C=CC2
| 153.206
| 42.23
| 1.3267
| 3
| 0
| 17
| 22
|
NC1=C(N=NS1)C#CCO
|
Nc1snnc1C#CCO
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 155.182
| 38.2852
| -0.5359
| 5
| 2
| 15
| 72.03
|
CC#CC=NOS(N)(=O)=O
|
CC#CC=NOS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 162.17
| 36.1342
| -0.7844
| 4
| 1
| 16
| 81.75
|
|
CCN1SN=C2CCN=C12
|
CCN1SN=C2CCN=C21
| false
|
CCC1CCC2CCCC12
|
C1CC2=NSNC2=N1
| 155.226
| 44.325
| 1.1283
| 4
| 0
| 19
| 27.96
|
ClC1=CNN(CC=O)C1=N
|
N=c1c(Cl)c[nH]n1CC=O
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH][nH]1
| 159.576
| 35.7114
| 0.14797
| 3
| 2
| 16
| 61.64
|
ClC1=CC=C2CNNC2=C1
|
Clc1ccc2c(c1)NNC2
| false
|
CC1CCC2CCCC2C1
|
c1ccc2c(c1)CNN2
| 154.6
| 41.9144
| 1.7701
| 2
| 2
| 17
| 24.06
|
O=S1(=O)CC2C3CC3CC12
|
O=S1(=O)CC2C3CC3CC21
| false
|
CC1(C)CC2C3CC3CC21
|
O=S1(=O)CC2C3CC3CC21
| 158.222
| 37.2788
| 0.4394
| 2
| 0
| 20
| 34.14
|
CC1=NC2CC(N1)S2(=O)=O
|
CC1=NC2CC(N1)S2(=O)=O
| true
|
CC1CC2CC(C1)C2(C)C
|
O=S1(=O)C2CC1NC=N2
| 160.198
| 37.3575
| -0.5213
| 4
| 1
| 18
| 58.53
|
C=NOCCS(=O)(=O)C#C
|
C#CS(=O)(=O)CCON=C
| false
|
CCCCCC(C)(C)CC
| 161.182
| 38.1208
| -0.3759
| 4
| 0
| 17
| 55.73
|
|
CC(C)NC(=S)N(C)N=C
|
C=NN(C)C(=S)NC(C)C
| false
|
CCC(C)C(C)CC(C)C
| 159.258
| 48.1817
| 0.8167
| 2
| 1
| 23
| 27.63
|
|
CONS(=O)(=O)C1CC1N
|
CONS(=O)(=O)C1CC1N
| true
|
CCCC(C)(C)C1CC1C
|
C1CC1
| 166.202
| 35.4449
| -1.4332
| 4
| 2
| 20
| 81.42
|
NC1(CCNS1(=O)=O)C=C
|
C=CC1(N)CCNS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCCN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
ClC1=CN(C=O)N=C1C=C
|
C=Cc1nn(C=O)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cn[nH]c1
| 156.572
| 39.4765
| 1.2178
| 3
| 0
| 15
| 34.89
|
NS(=O)(=O)C=C1CCCO1
|
NS(=O)(=O)C=C1CCCO1
| true
|
CC(C)(C)CC1CCCC1
|
C=C1CCCO1
| 163.198
| 36.3762
| -0.0733
| 3
| 1
| 19
| 69.39
|
CCC1=C(SC=C1)C(O)=O
|
CCc1ccsc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.206
| 40.6563
| 2.0087
| 2
| 1
| 18
| 37.3
|
CC(O)CNC(=S)N(C)C
|
CC(O)CNC(=S)N(C)C
| true
|
CC(C)CCC(C)C(C)C
| 162.258
| 45.9685
| -0.1967
| 2
| 2
| 24
| 35.5
|
|
C=C1OCC2NC(=S)NC12
|
C=C1OCC2NC(=S)NC12
| true
|
CC1CC2CCC(C)C2C1
|
C=C1OCC2NC(=S)NC12
| 156.21
| 41.5374
| -0.2548
| 2
| 2
| 18
| 33.29
|
CN1CC2OS(=O)(=O)CC12
|
CN1CC2OS(=O)(=O)CC21
| false
|
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2NCC2O1
| 163.198
| 35.0778
| -0.971
| 4
| 0
| 19
| 46.61
|
O=S1(=O)C2CC=CC1CO2
|
O=S1(=O)C2C=CCC1OC2
| false
|
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2C=CCC1OC2
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
NC(CO)C1=CC(N)=CS1
|
Nc1csc(C(N)CO)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 158.226
| 42.7456
| 0.3224
| 4
| 3
| 20
| 72.27
|
NC1=CSC(C=CCO)=C1
|
Nc1csc(C=CCO)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 44.8512
| 1.3358
| 3
| 2
| 19
| 46.25
|
CC=CC1=NC(=N)SN1C
|
CC=Cc1nc(=N)sn1C
| false
|
CCCC1CC(C)CC1C
|
N=c1nc[nH]s1
| 155.226
| 41.6477
| 0.99417
| 4
| 1
| 19
| 41.67
|
CNCC1OC2=NSC=C12
|
CNCC1Oc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1CO2
| 156.21
| 39.4097
| 0.796
| 4
| 1
| 18
| 34.15
|
CC1CC1(NC(N)=S)C#C
|
C#CC1(NC(N)=S)CC1C
| false
|
CCC1(CC(C)C)CC1C
|
C1CC1
| 154.238
| 45.2661
| 0.2314
| 1
| 2
| 20
| 38.05
|
NC1C2OCC2NS1(=O)=O
|
NC1C2OCC2NS1(=O)=O
| true
|
CC1C2CCC2CC1(C)C
|
O=S1(=O)CC2OCC2N1
| 164.186
| 33.5589
| -2.0284
| 4
| 2
| 18
| 81.42
|
CC(C)C1=CC(=N)N(C)S1
|
CC(C)c1cc(=N)n(C)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 156.254
| 43.2337
| 1.68947
| 3
| 1
| 22
| 28.78
|
O=S1(=O)CC2C3CC3ON12
|
O=S1(=O)CC2C3CC3ON21
| false
|
CC1(C)CC2C3CC3CC21
|
O=S1(=O)CC2C3CC3ON21
| 161.182
| 32.3938
| -0.6659
| 3
| 0
| 17
| 46.61
|
O=S1(=O)OC2CCC1OC2
|
O=S1(=O)OC2CCC1OC2
| true
|
CC1(C)CC2CCC1CC2
|
O=S1(=O)OC2CCC1OC2
| 164.182
| 32.7668
| -0.1485
| 4
| 0
| 18
| 52.6
|
CC1CS(=O)(=O)C(=C)C1O
|
C=C1C(O)C(C)CS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CCCS1(=O)=O
| 162.21
| 38.0976
| -0.0745
| 3
| 1
| 20
| 54.37
|
CC1=NC2=C(O)SC=C2N1
|
Cc1nc2c(O)scc2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2cscc2[nH]1
| 154.194
| 40.3725
| 1.63842
| 3
| 2
| 16
| 48.91
|
CC1=CC2=C(S1)N=C(C)O2
|
Cc1nc2sc(C)cc2o1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2sccc2o1
| 153.206
| 41.36
| 2.50614
| 3
| 0
| 17
| 26.03
|
CN(O)C(=S)N1CCCN1
|
CN(O)C(=S)N1CCCN1
| true
|
CC(C)C(C)C1CCCC1
|
C1CNNC1
| 161.23
| 41.4732
| -0.1974
| 3
| 2
| 21
| 38.74
|
CC1OC2=C(SC=C2)C1C
|
CC1Oc2ccsc2C1C
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)CCO2
| 154.234
| 42.824
| 2.6325
| 2
| 0
| 20
| 9.23
|
CC1OC2COC1S2(=O)=O
|
CC1OC2COC1S2(=O)=O
| true
|
CC1CC2CCC1C2(C)C
|
O=S1(=O)C2COC1CO2
| 164.182
| 32.9948
| -0.4977
| 4
| 0
| 18
| 52.6
|
NCC1=NC=C(S1)C1CC1
|
NCc1ncc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CC2)s1
| 154.238
| 41.9804
| 1.4792
| 3
| 1
| 20
| 38.91
|
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