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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCOC1=CSC(=N)N1
|
CCCOc1csc(=N)[nH]1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 158.226
| 40.3104
| 1.34447
| 3
| 2
| 20
| 48.87
|
NN1C(=O)CC2=C1SC=N2
|
NN1C(=O)Cc2ncsc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2ncsc2N1
| 155.182
| 37.4914
| -0.0941
| 4
| 1
| 15
| 59.22
|
COCC1=NSC(C)=C1C
|
COCc1nsc(C)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 157.238
| 42.301
| 1.90634
| 3
| 0
| 21
| 22.12
|
NC(=S)NCCC1CCN1
|
NC(=S)NCCC1CCN1
| true
|
CC(C)CCCC1CCC1
|
C1CNC1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 50.08
|
O=C1NCC2CN2S1(=O)=O
|
O=C1NCC2CN2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=C1NCC2CN2S1(=O)=O
| 162.17
| 32.8125
| -1.2764
| 3
| 1
| 16
| 66.25
|
CNC1=CS(=O)(=O)NCC1
|
CNC1=CS(=O)(=O)NCC1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCN1
| 162.214
| 38.6822
| -0.6297
| 3
| 2
| 20
| 58.2
|
CC(N)C1=C(CO)N=NS1
|
CC(N)c1snnc1CO
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 159.214
| 38.4342
| 0.0501
| 5
| 2
| 19
| 72.03
|
CC1(O)CNS(=O)(=O)C1N
|
CC1(O)CNS(=O)(=O)C1N
| true
|
CC1C(C)(C)CCC1(C)C
|
O=S1(=O)CCCN1
| 166.202
| 35.5217
| -2.0448
| 4
| 3
| 20
| 92.42
|
CC1=CC2=C(O)SN=C2O1
|
Cc1cc2c(O)snc2o1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2csnc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CN=C1NS(=O)(=O)C(C)=C1
|
CN=C1C=C(C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
N=C1C=CS(=O)(=O)N1
| 160.198
| 39.1715
| -0.1485
| 3
| 1
| 18
| 58.53
|
CNC1=NSC(C=C)=C1Cl
|
C=Cc1snc(NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 174.656
| 46.7617
| 2.4812
| 3
| 1
| 17
| 24.92
|
CNC1=C(C)C(O)=C(O)S1
|
CNc1sc(O)c(O)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 159.21
| 41.9323
| 1.50942
| 4
| 3
| 19
| 52.49
|
CCC1CC=CS(=O)(=O)N1
|
CCC1CC=CS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCN1
| 161.226
| 39.8915
| 0.6018
| 2
| 1
| 21
| 46.17
|
CCCC1=C(N)C(C)=NS1
|
CCCc1snc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.254
| 45.2584
| 1.98622
| 3
| 1
| 22
| 38.91
|
CN=C1CCS(=O)(=O)N1C
|
CN=C1CCS(=O)(=O)N1C
| true
|
CCC1CCC(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 162.214
| 39.5258
| -0.32
| 3
| 0
| 20
| 49.74
|
CC(N)C1=C(Cl)C(N)=NS1
|
CC(N)c1snc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 177.66
| 44.1388
| 1.3984
| 4
| 2
| 18
| 64.93
|
CNC(C=CC)S(O)(=O)=O
|
CC=CC(NC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 165.214
| 39.2103
| -0.0042
| 3
| 2
| 21
| 66.4
|
|
O=C1NS(=O)(=O)CC2CC12
|
O=C1NS(=O)(=O)CC2CC12
| true
|
CC1CC(C)(C)CC2CC12
|
O=C1NS(=O)(=O)CC2CC12
| 161.182
| 33.5265
| -0.9179
| 3
| 1
| 17
| 63.24
|
NC1=C2C=C(O)SC2=CS1
|
Nc1scc2sc(O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cscc2s1
| 171.246
| 45.7792
| 2.2506
| 4
| 2
| 15
| 46.25
|
C=C(C#C)C1=NC(=N)NS1
|
C#CC(=C)c1nc(=N)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1ncs[nH]1
| 151.194
| 40.1864
| 0.59707
| 3
| 2
| 15
| 52.53
|
CNC1=NS(=O)(=O)CCN1
|
CNC1=NS(=O)(=O)CCN1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCNC=N1
| 163.202
| 38.2842
| -1.5052
| 4
| 2
| 19
| 70.56
|
CC(C)(N)C1=COC=C1Cl
|
CC(C)(N)c1cocc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1ccoc1
| 159.616
| 40.9314
| 2.1268
| 2
| 1
| 20
| 39.16
|
CC1C(C1(C)C)S(O)(=O)=O
|
CC1C(S(=O)(=O)O)C1(C)C
| false
|
CC1C(C(C)(C)C)C1(C)C
|
C1CC1
| 164.226
| 38.2816
| 0.9187
| 2
| 1
| 22
| 54.37
|
CNC1=CC(Cl)=C(C)N=N1
|
CNc1cc(Cl)c(C)nn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccnnc1
| 157.604
| 41.3257
| 1.48012
| 3
| 1
| 18
| 37.81
|
O=CNC1CCNS1(=O)=O
|
O=CNC1CCNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCCN1
| 164.186
| 34.5272
| -1.6184
| 3
| 2
| 18
| 75.27
|
NC(C1CO1)C1=NSC=N1
|
NC(c1ncsn1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
c1nc(CC2CO2)ns1
| 157.198
| 36.5774
| -0.0633
| 5
| 1
| 17
| 64.33
|
CC(C)CC1=CSC=C1C
|
Cc1cscc1CC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 154.278
| 47.598
| 3.25502
| 1
| 0
| 24
| 0
|
CCC(=O)S(=O)(=O)CNC
|
CCC(=O)S(=O)(=O)CNC
| true
|
CCCC(C)(C)C(C)CC
| 165.214
| 38.1445
| -0.4853
| 4
| 1
| 21
| 63.24
|
|
NN=C1SC=C(C=C)N1O
|
C=Cc1csc(=NN)n1O
| false
|
CCC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 157.198
| 39.3349
| 0.2043
| 5
| 2
| 17
| 63.54
|
CC(C(N)CN)S(N)(=O)=O
|
CC(C(N)CN)S(N)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 167.234
| 39.599
| -2.0506
| 4
| 3
| 23
| 112.2
|
|
CCOC(=C)C1=NSN=C1
|
C=C(OCC)c1cnsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsn1
| 156.21
| 40.569
| 1.5453
| 4
| 0
| 18
| 35.01
|
CCC1=C(SC=N1)C(N)=O
|
CCc1ncsc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 156.21
| 40.0099
| 0.8044
| 3
| 1
| 18
| 55.98
|
CC1CC(NC(N)=S)C=C1
|
CC1C=CC(NC(N)=S)C1
| false
|
CC(C)CC1CCC(C)C1
|
C1=CCCC1
| 156.254
| 46.6301
| 0.7842
| 1
| 2
| 22
| 38.05
|
CC1(C)CC=CN1C(N)=S
|
CC1(C)CC=CN1C(N)=S
| true
|
CC(C)C1CCCC1(C)C
|
C1=CNCC1
| 156.254
| 46.4604
| 1.228
| 1
| 1
| 22
| 29.26
|
CCC1=CSC(O)=C1C#N
|
CCc1csc(O)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.206
| 40.0768
| 1.88778
| 3
| 1
| 17
| 44.02
|
CC=CN1C=CCNC1=S
|
CC=CN1C=CCNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NC=CCN1
| 154.238
| 46.3937
| 1.2238
| 1
| 1
| 20
| 15.27
|
OC1=CC2=C(NCC=C2)S1
|
Oc1cc2c(s1)NCC=C2
| false
|
CC1CC2CCCCC2C1
|
C1=Cc2ccsc2NC1
| 153.206
| 43.5075
| 1.8924
| 3
| 2
| 17
| 32.26
|
C#CC#CCC1=NSC=N1
|
C#CC#CCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 148.19
| 40.222
| 0.7172
| 3
| 0
| 14
| 25.78
|
S=C1NCC2=CCCNN12
|
S=C1NCC2=CCCNN12
| true
|
CC1CCC2CCCCC12
|
S=C1NCC2=CCCNN12
| 155.226
| 43.1424
| -0.0313
| 2
| 2
| 19
| 27.3
|
CC1C(N)CNC(=S)N1O
|
CC1C(N)CNC(=S)N1O
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NCCCN1
| 161.23
| 41.6636
| -0.7185
| 3
| 3
| 21
| 61.52
|
NC1=C2C(Cl)=CNC2=CS1
|
Nc1scc2[nH]cc(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cscc2[nH]1
| 172.64
| 45.5981
| 2.465
| 2
| 2
| 15
| 41.81
|
CS(=O)(=O)CC(=O)CC=C
|
C=CCC(=O)CS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 162.21
| 39.5318
| 0.1762
| 3
| 0
| 20
| 51.21
|
|
CC1CS(=O)(=O)OC(C)=C1
|
CC1=CC(C)CS(=O)(=O)O1
| false
|
CC1CC(C)CC(C)(C)C1
|
O=S1(=O)CCC=CO1
| 162.21
| 37.7928
| 0.8863
| 3
| 0
| 20
| 43.37
|
CN1C(=S)NCC2CC12C
|
CN1C(=S)NCC2CC21C
| false
|
CC1CCC2CC2(C)C1C
|
S=C1NCC2CC2N1
| 156.254
| 44.8757
| 0.5849
| 1
| 1
| 22
| 15.27
|
CC=CN(N)C(=S)NC=O
|
CC=CN(N)C(=S)NC=O
| true
|
CCCC(C)C(C)CCC
| 159.214
| 42.6381
| -0.2734
| 3
| 2
| 19
| 58.36
|
|
CC1CC(=C)C2=C1SC=C2
|
C=C1CC(C)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2sccc21
| 150.246
| 46.385
| 3.2685
| 1
| 0
| 20
| 0
|
NC1CC2=C(N=CS2)C1=C
|
C=C1c2ncsc2CC1N
| false
|
CC1CC2CCCC2C1C
|
C=C1CCc2scnc21
| 152.222
| 42.8274
| 1.0397
| 3
| 1
| 18
| 38.91
|
OCC1=NSC=C1OC=C
|
C=COc1csnc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.194
| 38.8618
| 1.1577
| 4
| 1
| 17
| 42.35
|
CC1=NSC(=C1)C(N)C=C
|
C=CC(N)c1cc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 154.238
| 43.9764
| 1.63732
| 3
| 1
| 20
| 38.91
|
O=CCN1CC2=NSC=C12
|
O=CCN1Cc2nscc21
| false
|
CCCC1CC2CCCC12
|
c1snc2c1NC2
| 154.194
| 39.228
| 0.662
| 4
| 0
| 16
| 33.2
|
CC12CNC1CS(=O)(=O)C2
|
CC12CNC1CS(=O)(=O)C2
| true
|
CC1(C)CC2CCC2(C)C1
|
O=S1(=O)CC2CNC2C1
| 161.226
| 38.5515
| -0.6071
| 3
| 1
| 21
| 46.17
|
CC1C(CC=O)NS1(=O)=O
|
CC1C(CC=O)NS1(=O)=O
| true
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 163.198
| 35.9865
| -0.7345
| 3
| 1
| 19
| 63.24
|
CCN1N(C)C=C(Cl)C1=N
|
CCn1c(=N)c(Cl)cn1C
| false
|
CCC1C(C)CC(C)C1C
|
N=c1cc[nH][nH]1
| 159.62
| 39.9417
| 0.97937
| 3
| 1
| 20
| 33.71
|
OCC=CS(=O)(=O)CC=C
|
C=CCS(=O)(=O)C=CCO
| false
|
CCCCC(C)(C)CCC
| 162.21
| 40.2096
| 0.0932
| 3
| 1
| 20
| 54.37
|
|
OCC1COC2=C1SC=N2
|
OCC1COc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCO2
| 157.194
| 37.4358
| 0.6114
| 4
| 1
| 17
| 42.35
|
OC1(C=C)C=COS1(=O)=O
|
C=CC1(O)C=COS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=CO1
| 162.166
| 34.2916
| -0.2653
| 4
| 1
| 16
| 63.6
|
CC1CC=CN(N1)C(N)=S
|
CC1CC=CN(C(N)=S)N1
| false
|
CC1CCCC(C(C)C)C1
|
C1=CNNCC1
| 157.242
| 44.9791
| 0.3425
| 2
| 2
| 21
| 41.29
|
CNS(=O)(=O)NC1CC1C
|
CNS(=O)(=O)NC1CC1C
| true
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 164.23
| 38.6842
| -0.5514
| 2
| 2
| 22
| 58.2
|
S=C1NC=NC=C(N1)C#N
|
N#CC1=CN=CNC(=S)N1
| false
|
CCC1CCCCC(C)C1
|
S=C1NC=CN=CN1
| 152.182
| 41.0574
| -0.14262
| 3
| 2
| 14
| 60.21
|
CC1C2CS(=O)(=O)C(=O)N12
|
CC1C2CS(=O)(=O)C(=O)N12
| true
|
CC1C2CC(C)(C)C(C)C12
|
O=C1N2CC2CS1(=O)=O
| 161.182
| 34.2718
| -0.3925
| 3
| 0
| 17
| 54.22
|
CC=CCCC1=CSC=C1
|
CC=CCCc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 152.262
| 47.454
| 3.2568
| 1
| 0
| 22
| 0
|
CN(C1CCCC1)C(N)=S
|
CN(C(N)=S)C1CCCC1
| false
|
CC(C)C(C)C1CCCC1
|
C1CCCC1
| 158.27
| 46.8044
| 1.1044
| 1
| 1
| 24
| 29.26
|
C=CC(=O)OC1=CC=CS1
|
C=CC(=O)Oc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 154.19
| 40.151
| 1.8395
| 3
| 0
| 16
| 26.3
|
OCS(=O)(=O)C1=NCCN1
|
O=S(=O)(CO)C1=NCCN1
| false
|
CCC(C)(C)C1CCCC1
|
C1=NCCN1
| 164.186
| 36.3103
| -1.6898
| 5
| 2
| 18
| 78.76
|
CCC=C1CONS1(=O)=O
|
CCC=C1CONS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1CONS1(=O)=O
| 163.198
| 36.3815
| 0.1449
| 3
| 1
| 19
| 55.4
|
CCNC(=S)N1CCN=C1
|
CCNC(=S)N1C=NCC1
| false
|
CCCC(C)C1CCCC1
|
C1=NCCN1
| 157.242
| 46.3397
| 0.2247
| 2
| 1
| 21
| 27.63
|
O=CC1CC2=CNSC2=N1
|
O=CC1CC2=CNSC2=N1
| true
|
CCC1CC2CCCC2C1
|
C1=C2CCN=C2SN1
| 154.194
| 40.7137
| 0.4914
| 4
| 1
| 16
| 41.46
|
O=S1(=O)CC=CCOC=C1
|
O=S1(=O)C=COCC=CC1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=COCC=CC1
| 160.194
| 38.0188
| 0.4588
| 3
| 0
| 18
| 43.37
|
CC1=CSC(CC#N)=C1C
|
Cc1csc(CC#N)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 151.234
| 43.11
| 2.43102
| 2
| 0
| 19
| 23.79
|
O=S1(=O)C2NC2C2CNC12
|
O=S1(=O)C2NCC2C2NC21
| false
|
CC1(C)C2CCC2C2CC21
|
O=S1(=O)C2NCC2C2NC21
| 160.198
| 34.9122
| -1.7418
| 4
| 2
| 18
| 68.11
|
NNC(=O)C1=CNC=C1Cl
|
NNC(=O)c1c[nH]cc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 159.576
| 37.4563
| 0.2716
| 2
| 3
| 16
| 70.91
|
NC(=O)C1=NSN=C1C=C
|
C=Cc1nsnc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 155.182
| 38.5179
| 0.28
| 4
| 1
| 15
| 68.87
|
CC1=NC(CCCN)=NS1
|
Cc1nc(CCCN)ns1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 157.242
| 42.0214
| 0.73782
| 4
| 1
| 21
| 51.8
|
NN=C1SC(O)=C2CCN12
|
NN=c1sc(O)c2n1CC2
| false
|
CCC1CC(C)C2CCC12
|
N=c1scc2n1CC2
| 157.198
| 37.4282
| -0.4143
| 5
| 2
| 17
| 63.54
|
N#CC1=C(SC=N1)C1CN1
|
N#Cc1ncsc1C1CN1
| false
|
CCC1CCCC1C1CC1
|
c1ncc(C2CN2)s1
| 151.194
| 37.5727
| 0.65908
| 4
| 1
| 15
| 58.62
|
CC1(CC1)C1=NNC(=N)S1
|
CC1(c2n[nH]c(=N)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
N=c1[nH]nc(C2CC2)s1
| 155.226
| 38.9054
| 1.00217
| 3
| 2
| 19
| 52.53
|
CCC(=C)S(=O)(=O)NOC
|
C=C(CC)S(=O)(=O)NOC
| false
|
CCCC(C)(C)C(C)CC
| 165.214
| 38.4955
| 0.3909
| 3
| 1
| 21
| 55.4
|
|
CC1C2OS(=O)(=O)NC12C
|
CC1C2OS(=O)(=O)NC12C
| true
|
CC1C2CC(C)(C)CC12C
|
O=S1(=O)NC2CC2O1
| 163.198
| 34.4975
| -0.372
| 3
| 1
| 19
| 55.4
|
CC1=C(C=NS1)C1CC1N
|
Cc1sncc1C1CC1N
| false
|
CC1CCCC1C1CC1C
|
c1nscc1C1CC1
| 154.238
| 42.1844
| 1.26612
| 3
| 1
| 20
| 38.91
|
C=CC(=C)C1=CC(=N)SN1
|
C=CC(=C)c1cc(=N)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1cc[nH]s1
| 152.222
| 43.7554
| 1.75487
| 2
| 2
| 18
| 39.64
|
CC(=C)CC1=C(O)N=NS1
|
C=C(C)Cc1snnc1O
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 156.21
| 40.0918
| 1.3623
| 4
| 1
| 18
| 46.01
|
CNC(=S)NC(=O)N(C)C
|
CNC(=S)NC(=O)N(C)C
| true
|
CCC(C)CC(C)C(C)C
| 161.23
| 43.8764
| -0.2381
| 2
| 2
| 21
| 44.37
|
|
CN(CC=C)S(=O)(=O)CO
|
C=CCN(C)S(=O)(=O)CO
| false
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.8326
| -0.6162
| 3
| 1
| 21
| 57.61
|
|
CNC(C)(C=O)S(C)(=O)=O
|
CNC(C)(C=O)S(C)(=O)=O
| true
|
CCC(C)(CC)C(C)(C)C
| 165.214
| 38.3725
| -0.8345
| 4
| 1
| 21
| 63.24
|
|
NS(=O)(=O)N1CC1CC#C
|
C#CCC1CN1S(N)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CN1
| 160.198
| 37.0512
| -1.1026
| 2
| 1
| 18
| 63.17
|
CN1C(CCO)CS1(=O)=O
|
CN1C(CCO)CS1(=O)=O
| true
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.61
|
CCN1NCCN(C)C1=S
|
CCN1NCCN(C)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NCCNN1
| 159.258
| 45.6107
| 0.0432
| 2
| 1
| 23
| 18.51
|
CC1CNC(=S)N(O)C1=C
|
C=C1C(C)CNC(=S)N1O
| false
|
CC1CCC(C)C(C)C1C
|
C=C1CCNC(=S)N1
| 158.226
| 42.5302
| 0.7155
| 2
| 2
| 20
| 35.5
|
CC=CC1=C(C=O)N=NS1
|
CC=Cc1snnc1C=O
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 154.194
| 40.0045
| 1.3837
| 4
| 0
| 16
| 42.85
|
CC#CC1=C(C)C(N)=NS1
|
CC#Cc1snc(N)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 152.222
| 43.8154
| 1.40512
| 3
| 1
| 18
| 38.91
|
CC(=O)C1C2CNC(=S)N12
|
CC(=O)C1C2CNC(=S)N21
| false
|
CC(C)C1C2CCC(C)C21
|
S=C1NCC2CN12
| 156.21
| 40.6967
| -0.4837
| 2
| 1
| 18
| 32.11
|
OC1=C(O)C2=C(C1)SN=C2
|
OC1=C(O)c2cnsc2C1
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2cnsc2C1
| 155.178
| 37.9956
| 1.4838
| 4
| 2
| 15
| 53.35
|
CC=CCCNNC(N)=S
|
CC=CCCNNC(N)=S
| true
|
CCCCCCCC(C)C
| 159.258
| 47.3548
| 0.2904
| 2
| 3
| 23
| 50.08
|
|
CC(C)S(=O)(=O)NC(N)=N
|
CC(C)S(=O)(=O)NC(=N)N
| false
|
CC(C)CC(C)(C)C(C)C
| 165.218
| 39.1056
| -0.79233
| 3
| 3
| 21
| 96.04
|
|
CN(C(C)=N)C(=S)NC=C
|
C=CNC(=S)N(C)C(C)=N
| false
|
CCCC(C)C(C)C(C)C
| 157.242
| 47.0944
| 0.93337
| 2
| 2
| 21
| 39.12
|
|
OC1=CC2=C(C1)C(Cl)=CN2
|
OC1=Cc2[nH]cc(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2[nH]ccc2C1
| 155.584
| 40.1125
| 2.1231
| 1
| 2
| 16
| 36.02
|
CS(=O)(=O)C1C2CNCC12
|
CS(=O)(=O)C1C2CNCC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1NCC2CC12
| 161.226
| 38.4815
| -0.7512
| 3
| 1
| 21
| 46.17
|
NC1=NSC(=N1)C#CC#N
|
N#CC#Cc1nc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 150.166
| 36.8124
| -0.00462
| 5
| 1
| 12
| 75.59
|
OC12CC1OC1=CSN=C21
|
OC12CC1Oc1csnc12
| false
|
CC12CC1CC1CCCC12
|
c1snc2c1OC1CC21
| 155.178
| 35.0438
| 0.4954
| 4
| 1
| 15
| 42.35
|
O=S1(=O)CC(O1)C1CCN1
|
O=S1(=O)CC(C2CCN2)O1
| false
|
CC1(C)CC(C2CCC2)C1
|
O=S1(=O)CC(C2CCN2)O1
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 55.4
|
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