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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CSN(C2CC2)C1=O
|
O=c1c(O)csn1C1CC1
| false
|
CC1CCC(C2CC2)C1C
|
O=c1ccsn1C1CC1
| 157.194
| 38.5148
| 0.9503
| 4
| 1
| 17
| 42.23
|
CC(CN)=CC1=NSN=C1
|
CC(=Cc1cnsn1)CN
| false
|
CCC(C)CC1CCCC1
|
c1cnsn1
| 155.226
| 42.6144
| 0.9001
| 4
| 1
| 19
| 51.8
|
CNC1=CSC=C1C(O)=O
|
CNc1cscc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 157.194
| 40.825
| 1.488
| 3
| 2
| 17
| 49.33
|
CN1SC(O)=CC1=NC=N
|
Cn1sc(O)cc1=NC=N
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 157.198
| 39.3015
| 0.29997
| 4
| 2
| 17
| 61.37
|
CC1NC1S(=O)(=O)C=NO
|
CC1NC1S(=O)(=O)C=NO
| true
|
CCCC(C)(C)C1CC1C
|
C1CN1
| 164.186
| 35.584
| -0.8635
| 5
| 2
| 18
| 88.67
|
NCC(=O)NC1=CC=CS1
|
NCC(=O)Nc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 156.21
| 42.0031
| 0.6453
| 3
| 2
| 18
| 55.12
|
NC1=C(SC=C1)C(=C)C#C
|
C#CC(=C)c1sccc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 149.218
| 46.5984
| 1.9767
| 2
| 1
| 17
| 26.02
|
NC(=S)N(C=O)C(=C)C=C
|
C=CC(=C)N(C=O)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 156.21
| 44.0254
| 0.3881
| 2
| 1
| 18
| 46.33
|
|
CN1CC1C1CCS1(=O)=O
|
CN1CC1C1CCS1(=O)=O
| true
|
CC1CC1C1CCC1(C)C
|
O=S1(=O)CCC1C1CN1
| 161.226
| 38.6098
| -0.5125
| 3
| 0
| 21
| 37.15
|
CN(CCCC#C)C(N)=S
|
C#CCCCN(C)C(N)=S
| false
|
CCCCCC(C)C(C)C
| 156.254
| 47.4824
| 0.5752
| 1
| 1
| 22
| 29.26
|
|
OC1=CC(Cl)=C2CCON12
|
Oc1cc(Cl)c2n1OCC2
| false
|
CC1CC(C)C2CCCC12
|
c1cc2n(c1)OCC2
| 159.572
| 36.2578
| 0.8318
| 3
| 1
| 16
| 34.39
|
CCOCC#CS(C)(=O)=O
|
CCOCC#CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 162.21
| 39.1128
| 0.0284
| 3
| 0
| 20
| 43.37
|
|
CNC(=S)N1OCCC1=N
|
CNC(=S)N1OCCC1=N
| true
|
CCC(C)C1CCCC1C
|
N=C1CCON1
| 159.214
| 41.7924
| 0.10527
| 3
| 2
| 19
| 48.35
|
CN1OC(CN)CS1(=O)=O
|
CN1OC(CN)CS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCON1
| 166.202
| 35.4772
| -1.4795
| 4
| 1
| 20
| 72.63
|
CN1C(=NCS1(=O)=O)C#N
|
CN1C(C#N)=NCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CN=CN1
| 159.17
| 34.5978
| -0.85882
| 4
| 0
| 15
| 73.53
|
C=CC1=NC(SN1)=NC=O
|
C=Cc1nc(=NC=O)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1nc[nH]s1
| 155.182
| 38.1827
| 0.1713
| 3
| 1
| 15
| 58.11
|
NCC1=C2SC=CN2C=C1
|
NCc1ccn2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccn2c1
| 152.222
| 43.1654
| 1.4595
| 3
| 1
| 18
| 30.43
|
N=C1NCC2(CO2)S1(=O)=O
|
N=C1NCC2(CO2)S1(=O)=O
| true
|
CC1CCC2(CC2)C1(C)C
|
N=C1NCC2(CO2)S1(=O)=O
| 162.17
| 33.3322
| -1.33433
| 4
| 2
| 16
| 82.55
|
NCC1=NSC2=C1ON=C2
|
NCc1nsc2cnoc12
| false
|
CCC1CCC2CCCC12
|
c1nsc2cnoc12
| 155.182
| 37.5724
| 0.743
| 5
| 1
| 15
| 64.94
|
CC1=NOS(=O)(=O)CC1N
|
CC1=NOS(=O)(=O)CC1N
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)CCC=NO1
| 164.186
| 35.9562
| -0.9504
| 5
| 1
| 18
| 81.75
|
C=COCCS(=O)(=O)C#N
|
C=COCCS(=O)(=O)C#N
| true
|
CCCCCC(C)(C)CC
| 161.182
| 35.5488
| 0.04238
| 4
| 0
| 17
| 67.16
|
|
OCC1CCC2=NSN=C12
|
OCC1CCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nsnc2C1
| 156.21
| 38.0568
| 0.5602
| 4
| 1
| 18
| 46.01
|
CCC=NN(C=C)C(N)=S
|
C=CN(N=CCC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 157.242
| 47.6044
| 1.0713
| 2
| 1
| 21
| 41.62
|
|
CCC1=CSC=C1COC
|
CCc1cscc1COC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.25
| 44.41
| 2.4569
| 2
| 0
| 22
| 9.23
|
NCC1=CC(=CS1)C(N)=N
|
N=C(N)c1csc(CN)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 155.226
| 43.2265
| 0.49087
| 3
| 3
| 19
| 75.89
|
CC(=O)C1=CSC(=N1)C#N
|
CC(=O)c1csc(C#N)n1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 152.178
| 36.8335
| 1.21738
| 4
| 0
| 14
| 53.75
|
ClC1=CC=CC(=O)C(Cl)=C1
|
O=c1cccc(Cl)cc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
O=c1cccccc1
| 175.014
| 42.732
| 2.3536
| 1
| 0
| 14
| 17.07
|
CON1CC(C=C)S1(=O)=O
|
C=CC1CN(OC)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 163.198
| 36.6198
| -0.2522
| 3
| 0
| 19
| 46.61
|
O=CNS(=O)(=O)CC1CN1
|
O=CNS(=O)(=O)CC1CN1
| true
|
CCCC(C)(C)CC1CC1
|
C1CN1
| 164.186
| 34.7772
| -1.966
| 4
| 2
| 18
| 85.18
|
C=COC1=CN=C(S1)C=C
|
C=COc1cnc(C=C)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 43.03
| 2.3084
| 3
| 0
| 17
| 22.12
|
CC12CC1CS(=O)(=O)NN2
|
CC12CC1CS(=O)(=O)NN2
| true
|
CC1(C)CCC2(C)CC2C1
|
O=S1(=O)CC2CC2NN1
| 162.214
| 36.5702
| -0.7974
| 3
| 2
| 20
| 58.2
|
CC=CC(=O)C1=NC=NS1
|
CC=CC(=O)c1ncns1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 154.194
| 39.0535
| 1.2969
| 4
| 0
| 16
| 42.85
|
CS(=O)(=O)CNCCC=C
|
C=CCCNCS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 163.242
| 42.5275
| 0.1542
| 3
| 1
| 23
| 46.17
|
|
CN1CC(C)(C)CS1(=O)=O
|
CN1CC(C)(C)CS1(=O)=O
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCCN1
| 163.242
| 40.1978
| 0.2878
| 2
| 0
| 23
| 37.38
|
C=C1CCC2=NSC=C2O1
|
C=C1CCc2nscc2O1
| false
|
CC1CCC2CCCC2C1
|
C=C1CCc2nscc2O1
| 153.206
| 40.203
| 1.9818
| 3
| 0
| 17
| 22.12
|
CN=C1C=C(Cl)C=NN1O
|
CN=c1cc(Cl)cnn1O
| false
|
CCC1CC(C)CCC1C
|
N=c1cccn[nH]1
| 159.576
| 35.9085
| 0.3043
| 4
| 1
| 16
| 50.41
|
NC1=COC2=C(Cl)C=NN12
|
Nc1coc2c(Cl)cnn12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2occn2n1
| 157.56
| 36.8804
| 1.1629
| 4
| 1
| 14
| 56.46
|
CC(C)CCC1=NSC=C1
|
CC(C)CCc1ccsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.266
| 45.273
| 2.7317
| 2
| 0
| 23
| 12.89
|
CS(=O)(=O)C=NNCC=O
|
CS(=O)(=O)C=NNCC=O
| true
|
CCCCCCC(C)(C)C
| 164.186
| 37.4025
| -1.2372
| 5
| 1
| 18
| 75.6
|
|
OC(=O)C1=CCCS1(=O)=O
|
O=C(O)C1=CCCS1(=O)=O
| false
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 162.166
| 34.1226
| -0.2266
| 3
| 1
| 16
| 71.44
|
CC12CN1C(=S)N1CC1C2
|
CC12CC3CN3C(=S)N1C2
| false
|
CC1C2CC2CC2(C)CC12
|
S=C1N2CC2CC2CN12
| 154.238
| 42.82
| 0.4335
| 1
| 0
| 20
| 6.02
|
CC1=COC2=C1NSC2=O
|
Cc1coc2c(=O)s[nH]c12
| false
|
CC1CCC2C(C)CCC12
|
O=c1s[nH]c2ccoc12
| 155.178
| 39.4487
| 1.49102
| 3
| 1
| 15
| 46
|
O=C(CC#N)C1=CSC=C1
|
N#CCC(=O)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 151.19
| 38.8795
| 1.84448
| 3
| 0
| 15
| 40.86
|
CNC1=C(O)C(=CS1)C#C
|
C#Cc1csc(NC)c1O
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 153.206
| 43.4655
| 1.4767
| 3
| 2
| 17
| 32.26
|
N=C1NC2=C(CC3CC23)S1
|
N=c1[nH]c2c(s1)CC1CC21
| false
|
CC1CC2CC3CC3C2C1
|
N=c1[nH]c2c(s1)CC1CC21
| 152.222
| 39.0764
| 1.21527
| 2
| 2
| 18
| 39.64
|
CS(=O)(=O)NN1CC1C=O
|
CS(=O)(=O)NN1CC1C=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CN1
| 164.186
| 34.5375
| -1.6663
| 4
| 1
| 18
| 66.25
|
CCC1=CS(=O)(=O)CCN1
|
CCC1=CS(=O)(=O)CCN1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CNCC1
| 161.226
| 40.1635
| 0.2558
| 3
| 1
| 21
| 46.17
|
CCC(C#N)S(=O)(=O)CC
|
CCC(C#N)S(=O)(=O)CC
| true
|
CCC(CC)C(C)(C)CC
| 161.226
| 39.1528
| 0.72328
| 3
| 0
| 21
| 57.93
|
|
O=S1(=O)C(OC1C#C)C#C
|
C#CC1OC(C#C)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)COC1
| 156.162
| 35.2468
| -0.65
| 3
| 0
| 14
| 43.37
|
CC1C2CNC(=S)NOC12
|
CC1C2CNC(=S)NOC12
| true
|
CC1CCC2C(C)C2CC1
|
S=C1NCC2CC2ON1
| 158.226
| 41.2634
| 0.0302
| 2
| 2
| 20
| 33.29
|
NC(=S)N(O)CCN1CC1
|
NC(=S)N(O)CCN1CC1
| true
|
CC(C)C(C)CCC1CC1
|
C1CN1
| 161.23
| 41.7179
| -0.7632
| 3
| 2
| 21
| 52.5
|
CCOC(C)CS(C)(=O)=O
|
CCOC(C)CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.242
| 40.7988
| 0.456
| 3
| 0
| 24
| 43.37
|
|
CC1=CC(CO)S(=O)(=O)O1
|
CC1=CC(CO)S(=O)(=O)O1
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CO1
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
CC1C(C#C)N1NC(N)=S
|
C#CC1C(C)N1NC(N)=S
| false
|
CCC1C(C)C1CC(C)C
|
C1CN1
| 155.226
| 43.8431
| -0.5595
| 2
| 2
| 19
| 41.06
|
CCC(C)(C)C1=CC=CS1
|
CCC(C)(C)c1cccs1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 154.278
| 47.636
| 3.4357
| 1
| 0
| 24
| 0
|
C=CCCNC1=NC=NS1
|
C=CCCNc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 155.226
| 43.2127
| 1.5261
| 4
| 1
| 19
| 37.81
|
NC1=NC(NCC=O)=CS1
|
Nc1nc(NCC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 41.0801
| 0.3361
| 5
| 2
| 17
| 68.01
|
O=S1(=O)C2C3CC4C1N4C23
|
O=S1(=O)C2C3CC4C1N4C32
| false
|
CC1(C)C2C3CC4C(C32)C41
|
O=S1(=O)C2C3CC4C1N4C32
| 157.194
| 34.0178
| -0.8042
| 3
| 0
| 17
| 37.15
|
CON=C1NC(=S)N2CC12
|
CON=C1NC(=S)N2CC12
| true
|
CCCC1CC(C)C2CC12
|
N=C1NC(=S)N2CC12
| 157.198
| 40.6717
| -0.4814
| 3
| 1
| 17
| 36.63
|
CCC(N)CNC(=S)NO
|
CCC(N)CNC(=S)NO
| true
|
CCC(C)CCC(C)CC
| 163.246
| 43.7893
| -0.423
| 3
| 4
| 23
| 70.31
|
|
CCOC(=CN)S(C)(=O)=O
|
CCOC(=CN)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.214
| 38.7402
| -0.1749
| 4
| 1
| 21
| 69.39
|
|
CC=C1CS(=O)(=O)NC=N1
|
CC=C1CS(=O)(=O)NC=N1
| true
|
CCC1CCCC(C)(C)C1
|
C=C1CS(=O)(=O)NC=N1
| 160.198
| 39.1715
| -0.1485
| 3
| 1
| 18
| 58.53
|
C#CC1=CC2=C(C1)SC=C2
|
C#CC1=Cc2ccsc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2ccsc2C1
| 146.214
| 44.833
| 2.3208
| 1
| 0
| 16
| 0
|
OC=C(C#N)C1=CC=CS1
|
N#CC(=CO)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 151.19
| 40.5378
| 2.17058
| 3
| 1
| 15
| 44.02
|
CS(=O)(=O)C(=N)NC1CC1
|
CS(=O)(=O)C(=N)NC1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 162.214
| 38.7282
| -0.28223
| 3
| 2
| 20
| 70.02
|
C=C1CC2OCC1S2(=O)=O
|
C=C1CC2OCC1S2(=O)=O
| true
|
CC1CC2CCC1C2(C)C
|
C=C1CC2OCC1S2(=O)=O
| 160.194
| 36.2048
| 0.086
| 3
| 0
| 18
| 43.37
|
O=S(=O)(CNCC#N)C#C
|
C#CS(=O)(=O)CNCC#N
| false
|
CCCCCC(C)(C)CC
| 158.182
| 36.2355
| -0.93742
| 4
| 1
| 16
| 69.96
|
|
NC(=S)NOCCCC=C
|
C=CCCCONC(N)=S
| false
|
CCCCCCCC(C)C
| 160.242
| 45.3041
| 0.7174
| 2
| 2
| 22
| 47.28
|
|
CCC(NS(C)(=O)=O)C#N
|
CCC(C#N)NS(C)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 162.214
| 37.6715
| -0.16222
| 3
| 1
| 20
| 69.96
|
|
OS(=O)(=O)CC#CC1CN1
|
O=S(=O)(O)CC#CC1CN1
| false
|
CC(C)(C)CCCC1CC1
|
C1CN1
| 161.182
| 35.9823
| -1.1506
| 3
| 2
| 17
| 76.31
|
CC1=C(C#C)C(Cl)=C(N)O1
|
C#Cc1c(C)oc(N)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1ccoc1
| 155.584
| 40.8024
| 1.80492
| 2
| 1
| 16
| 39.16
|
CCNNS(=O)(=O)CC=O
|
CCNNS(=O)(=O)CC=O
| true
|
CCCCC(C)(C)CCC
| 166.202
| 36.6632
| -1.3708
| 4
| 2
| 20
| 75.27
|
|
C1CC2=C3SC=NN3N=C12
|
c1nn2nc3c(c2s1)CC3
| false
|
C1CC2CC3CCC3C2C1
|
c1nn2nc3c(c2s1)CC3
| 151.194
| 38.272
| 0.8894
| 4
| 0
| 15
| 30.19
|
O=S1(=O)C2CC(N2)C1C#N
|
N#CC1C2CC(N2)S1(=O)=O
| false
|
CCC1C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1N2
| 158.182
| 33.6495
| -1.00502
| 4
| 1
| 16
| 69.96
|
CCC1=NNS(=O)(=O)NC1
|
CCC1=NNS(=O)(=O)NC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)NCC=NN1
| 163.202
| 37.7842
| -0.81
| 3
| 2
| 19
| 70.56
|
CC12NC1CCOS2(=O)=O
|
CC12NC1CCOS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)OCCC2NC21
| 163.198
| 34.8175
| -0.5755
| 4
| 1
| 19
| 65.31
|
CC1=NC(=NS1(=O)=O)C#C
|
C#CC1=NS(=O)(=O)C(C)=N1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=NC=N1
| 156.166
| 38.2968
| -0.2201
| 3
| 0
| 14
| 58.86
|
CS(=O)(=O)C(NC=O)=CN
|
CS(=O)(=O)C(=CN)NC=O
| false
|
CCCC(CC)C(C)(C)C
| 164.186
| 36.3139
| -1.4654
| 4
| 2
| 18
| 89.26
|
|
C=CC1COC2=C1C=CS2
|
C=CC1COc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)OCC2
| 152.218
| 42.752
| 2.4101
| 2
| 0
| 18
| 9.23
|
COC1=CN(N)C(N)=C1Cl
|
COc1cn(N)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 161.592
| 40.5568
| 0.4461
| 4
| 2
| 18
| 66.2
|
N#CCCNC1=NN=CS1
|
N#CCCNc1nncs1
| false
|
CCCCCC1CCCC1
|
c1nncs1
| 154.198
| 38.6287
| 0.86368
| 5
| 1
| 16
| 61.6
|
C(C1COC1)C1=CSC=N1
|
c1nc(CC2COC2)cs1
| false
|
C1CCC(CC2CCC2)C1
|
c1nc(CC2COC2)cs1
| 155.222
| 40.127
| 1.332
| 3
| 0
| 19
| 22.12
|
OCC=CC1=NC=C(O)S1
|
OCC=Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.194
| 39.8986
| 0.8542
| 4
| 2
| 17
| 53.35
|
CC(N)CC1=CC(O)=CS1
|
CC(N)Cc1cc(O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.238
| 43.3372
| 1.3434
| 3
| 2
| 21
| 46.25
|
OC1C2CC1NS(=O)(=O)N2
|
O=S1(=O)NC2CC(N1)C2O
| false
|
CC1C2CC1CC(C)(C)C2
|
O=S1(=O)NC2CC(C2)N1
| 164.186
| 33.391
| -2.0742
| 3
| 3
| 18
| 78.43
|
CCC(=N)NS(=O)(=O)C=C
|
C=CS(=O)(=O)NC(=N)CC
| false
|
CCC(C)CC(C)(C)CC
| 162.214
| 40.2702
| 0.43657
| 3
| 2
| 20
| 70.02
|
|
CC1(CCNC(=S)N1)C=C
|
C=CC1(C)CCNC(=S)N1
| false
|
CCC1(C)CCCC(C)C1
|
S=C1NCCCN1
| 156.254
| 46.9554
| 0.7989
| 1
| 2
| 22
| 24.06
|
CNC1C=CC(=C)S1(=O)=O
|
C=C1C=CC(NC)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
C=C1C=CCS1(=O)=O
| 159.21
| 40.0475
| 0.0302
| 3
| 1
| 19
| 46.17
|
CCNCCNS(C)(=O)=O
|
CCNCCNS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.246
| 41.3902
| -0.8549
| 3
| 2
| 24
| 58.2
|
|
NCCCOC1=NSC=C1
|
NCCCOc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 158.226
| 41.2804
| 0.8707
| 4
| 1
| 20
| 48.14
|
ON1C=CC2CCN2C1=S
|
ON1C=CC2CCN2C1=S
| true
|
CC1CCC2CCC2C1C
|
S=C1NC=CC2CCN12
| 156.21
| 40.4745
| 0.5641
| 2
| 1
| 18
| 26.71
|
O=CCCCC1=NC=NS1
|
O=CCCCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 156.21
| 38.911
| 1.0597
| 4
| 0
| 18
| 42.85
|
CC(=C)C1=CSC(N1)=NO
|
C=C(C)c1csc(=NO)[nH]1
| false
|
CCC1CCC(C(C)C)C1
|
N=c1[nH]ccs1
| 156.21
| 40.7272
| 1.3992
| 3
| 2
| 18
| 48.38
|
CCN(C)S(=O)(=O)N(C)O
|
CCN(C)S(=O)(=O)N(C)O
| true
|
CCC(C)C(C)(C)C(C)C
| 168.218
| 36.7733
| -0.4961
| 3
| 1
| 22
| 60.85
|
|
CCN1C(=O)SN=C1C#C
|
C#Cc1nsc(=O)n1CC
| false
|
CCC1CCC(C)C1CC
|
O=c1[nH]cns1
| 154.194
| 39.983
| 0.306
| 4
| 0
| 16
| 34.89
|
CCC(C)CCNC(N)=S
|
CCC(C)CCNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 160.286
| 48.8601
| 1.2558
| 1
| 2
| 26
| 38.05
|
|
CC1=C2SC=CN2OC1=O
|
Cc1c(=O)on2ccsc12
| false
|
CC1CC2CCCC2C1C
|
O=c1cc2sccn2o1
| 155.178
| 38.547
| 1.26242
| 4
| 0
| 15
| 34.62
|
COC1=C(SC(=O)N1)C#C
|
C#Cc1sc(=O)[nH]c1OC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 155.178
| 39.4267
| 0.4263
| 3
| 1
| 15
| 42.09
|
OCS(=O)(=O)OC1CCC1
|
O=S(=O)(CO)OC1CCC1
| false
|
CCC(C)(C)CC1CCC1
|
C1CCC1
| 166.198
| 34.7296
| -0.1649
| 4
| 1
| 20
| 63.6
|
NC(=S)NNCCCC=O
|
NC(=S)NNCCCC=O
| true
|
CCCCCCCC(C)C
| 161.23
| 43.2218
| -0.6967
| 3
| 3
| 21
| 67.15
|
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