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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(N)C1=CC(Cl)=CO1
|
CC(C)(N)c1cc(Cl)co1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ccoc1
| 159.616
| 40.9314
| 2.1268
| 2
| 1
| 20
| 39.16
|
CN1NC(=O)C2=C1N=CS2
|
Cn1[nH]c(=O)c2scnc21
| false
|
CC1CC(C)C2CCCC12
|
O=c1[nH][nH]c2ncsc12
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
O=C1NCCC2=C1SC=C2
|
O=C1NCCc2ccsc21
| false
|
CC1CCCC2CCCC12
|
O=C1NCCc2ccsc21
| 153.206
| 40.3562
| 1.034
| 2
| 1
| 17
| 29.1
|
C=CC(=C)N1SC(=O)C=N1
|
C=CC(=C)n1ncc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1cn[nH]s1
| 154.194
| 41.901
| 0.9615
| 4
| 0
| 16
| 34.89
|
CCC(N)C1=NSC(O)=C1
|
CCC(N)c1cc(O)sn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 158.226
| 40.9982
| 1.2585
| 4
| 2
| 20
| 59.14
|
CC1=C2N(NC=C2Cl)C=C1
|
Cc1ccn2[nH]cc(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cc[nH]n2c1
| 154.6
| 41.4947
| 2.22922
| 1
| 1
| 17
| 20.2
|
CC=C(C)C1=CSC(=O)O1
|
CC=C(C)c1csc(=O)o1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1occs1
| 156.206
| 42.18
| 2.1245
| 3
| 0
| 18
| 30.21
|
OCC1(CO)CCS1(=O)=O
|
O=S1(=O)CCC1(CO)CO
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 166.198
| 35.3064
| -1.4717
| 4
| 2
| 20
| 74.6
|
COC1C=CC(O)S1(=O)=O
|
COC1C=CC(O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CC1
| 164.182
| 34.8636
| -0.7381
| 4
| 1
| 18
| 63.6
|
CC=NNC(C)S(O)(=O)=O
|
CC=NNC(C)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 166.202
| 38.3123
| -0.1845
| 4
| 2
| 20
| 78.76
|
|
CC(C)C1=C(O)SC(C)=C1
|
Cc1cc(C(C)C)c(O)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 156.25
| 44.8098
| 2.88552
| 2
| 1
| 22
| 20.23
|
O=S1(=O)CCOC(=C1)C#N
|
N#CC1=CS(=O)(=O)CCO1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=COCC1
| 159.166
| 33.4348
| -0.20362
| 4
| 0
| 15
| 67.16
|
CCC#CC1=CC(N)=NS1
|
CCC#Cc1cc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 152.222
| 43.6954
| 1.4868
| 3
| 1
| 18
| 38.91
|
COCCC1=CC(Cl)=CS1
|
COCCc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 176.668
| 44.909
| 2.5904
| 2
| 0
| 19
| 9.23
|
CC1=C(N)N=C(S1)C1CN1
|
Cc1sc(C2CN2)nc1N
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CN2)n1
| 155.226
| 42.0071
| 0.67802
| 4
| 2
| 19
| 60.85
|
CCCC(=NN)S(N)(=O)=O
|
CCCC(=NN)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.218
| 39.6376
| -0.6528
| 4
| 2
| 21
| 98.54
|
|
CC=C(C=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C=O)=CC
| false
|
CCC(CC)C(C)(C)CC
| 158.178
| 37.5738
| 0.0946
| 3
| 0
| 16
| 51.21
|
|
COC1=NSC(=C1)C(C)O
|
COc1cc(C(C)O)sn1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 159.21
| 39.2998
| 1.205
| 4
| 1
| 19
| 42.35
|
CN(C)C=C(C)S(N)(=O)=O
|
CC(=CN(C)C)S(N)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.23
| 40.5512
| -0.3022
| 3
| 1
| 22
| 63.4
|
|
CNC(=S)NCCOC=C
|
C=COCCNC(=S)NC
| false
|
CCCCCCC(C)CC
| 160.242
| 45.8094
| 0.2404
| 2
| 2
| 22
| 33.29
|
|
NCS(=O)(=O)OC=CC#C
|
C#CC=COS(=O)(=O)CN
| false
|
CCCCCC(C)(C)CC
| 161.182
| 37.0322
| -0.6041
| 4
| 1
| 17
| 69.39
|
|
CCCN(C=NC)C(N)=S
|
CCCN(C=NC)C(N)=S
| true
|
CCCC(CCC)C(C)C
| 159.258
| 48.1984
| 0.6001
| 2
| 1
| 23
| 41.62
|
|
CN(C)CC1=C(O)SN=C1
|
CN(C)Cc1cnsc1O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 158.226
| 41.1698
| 0.9103
| 4
| 1
| 20
| 36.36
|
NC(=S)NCC(CO)C=C
|
C=CC(CO)CNC(N)=S
| false
|
CCC(CC)CCC(C)C
| 160.242
| 45.5609
| -0.3859
| 2
| 3
| 22
| 58.28
|
|
CNC1=NC=C(S1)C(N)=O
|
CNc1ncc(C(N)=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.198
| 40.1786
| 0.2837
| 4
| 2
| 17
| 68.01
|
CC1=NC(N)=C(Cl)C=C1O
|
Cc1nc(N)c(Cl)cc1O
| false
|
CC1CC(C)C(C)CC1C
|
c1ccncc1
| 158.588
| 40.0612
| 1.33122
| 3
| 2
| 17
| 59.14
|
NC1CCN(C=C1)C(N)=S
|
NC(=S)N1C=CC(N)CC1
| false
|
CC1CCC(C(C)C)CC1
|
C1=CNCCC1
| 157.242
| 45.2238
| -0.2233
| 2
| 2
| 21
| 55.28
|
COC=CC#CS(C)(=O)=O
|
COC=CC#CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 160.194
| 38.7688
| 0.152
| 3
| 0
| 18
| 43.37
|
|
CC1C(=C)OC(=O)S1(=O)=O
|
C=C1OC(=O)S(=O)(=O)C1C
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CS(=O)(=O)C(=O)O1
| 162.166
| 34.0028
| 0.4536
| 4
| 0
| 16
| 60.44
|
NC1COC1C1=CN=NS1
|
NC1COC1c1cnns1
| false
|
CC1CCC1C1CCCC1
|
c1nnsc1C1CCO1
| 157.198
| 36.5774
| -0.0633
| 5
| 1
| 17
| 61.03
|
COC(=O)C=CS(C)(=O)=O
|
COC(=O)C=CS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 164.182
| 35.9998
| -0.2823
| 4
| 0
| 18
| 60.44
|
|
S=C1NCC=CC2CCN12
|
S=C1NCC=CC2CCN12
| true
|
CC1CCCCC2CCC12
|
S=C1NCC=CC2CCN12
| 154.238
| 44.8517
| 0.505
| 1
| 1
| 20
| 15.27
|
NS(=O)(=O)CC=CCC#N
|
N#CCC=CCS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 160.198
| 37.3442
| -0.25522
| 3
| 1
| 18
| 83.95
|
|
C=CC1CCONS1(=O)=O
|
C=CC1CCONS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCON1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
CC12OC1CNNS2(=O)=O
|
CC12OC1CNNS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)NNCC2OC21
| 164.186
| 33.3362
| -1.461
| 4
| 2
| 18
| 70.73
|
CC(N)CN1SN=CC1=O
|
CC(N)Cn1sncc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1cns[nH]1
| 159.214
| 40.0234
| -0.348
| 5
| 1
| 19
| 60.91
|
C=C1NC(=S)NC11COC1
|
C=C1NC(=S)NC12COC2
| false
|
CC1CC(C)C2(CCC2)C1
|
C=C1NC(=S)NC12COC2
| 156.21
| 41.5594
| -0.2532
| 2
| 2
| 18
| 33.29
|
CC1C(O)C2=C1NSC2=N
|
CC1c2[nH]sc(=N)c2C1O
| false
|
CC1CCC2C(C)C(C)C12
|
N=c1s[nH]c2c1CC2
| 156.21
| 37.8992
| 0.70617
| 3
| 3
| 18
| 59.87
|
CNC(=S)N(C=O)C(C)=C
|
C=C(C)N(C=O)C(=S)NC
| false
|
CCC(C)C(CC)C(C)C
| 158.226
| 44.3747
| 0.4827
| 2
| 1
| 20
| 32.34
|
|
CC1=COC=C1NC(N)=S
|
Cc1cocc1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
c1ccoc1
| 156.21
| 43.8531
| 1.24352
| 2
| 2
| 18
| 51.19
|
CC1=NSC2=C1NC(=N)C2
|
Cc1nsc2c1NC(=N)C2
| false
|
CC1CC2CCC(C)C2C1
|
N=C1Cc2sncc2N1
| 153.21
| 41.9044
| 1.39679
| 3
| 2
| 17
| 48.77
|
CC=CC1=CSN=C1C#N
|
CC=Cc1csnc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 150.206
| 41.537
| 2.04788
| 3
| 0
| 16
| 36.68
|
O=S1(=O)NC(=CC#C)C=N1
|
C#CC=C1C=NS(=O)(=O)N1
| false
|
CCCC1CCC(C)(C)C1
|
C=C1C=NS(=O)(=O)N1
| 156.166
| 37.4635
| -0.5777
| 2
| 1
| 14
| 58.53
|
NC=CS(=O)(=O)C1CCO1
|
NC=CS(=O)(=O)C1CCO1
| true
|
CCCC(C)(C)C1CCC1
|
C1COC1
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
CC1=C(C)N=C(S1)C1CO1
|
Cc1nc(C2CO2)sc1C
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)n1
| 155.222
| 40.281
| 1.83124
| 3
| 0
| 19
| 25.42
|
O=CN=CN1CCS1(=O)=O
|
O=CN=CN1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 162.17
| 35.0488
| -1.1835
| 3
| 0
| 16
| 66.81
|
CNC1=CN=C(C)C=C1Cl
|
CNc1cnc(C)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 156.616
| 43.5307
| 2.08512
| 2
| 1
| 19
| 24.92
|
C1C2CCC3=C(N=CS3)N12
|
c1nc2c(s1)CCC1CN21
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)CCC1CN21
| 152.222
| 41.569
| 1.2779
| 3
| 0
| 18
| 15.9
|
CCN=C1SC(C)=CN1N
|
CCN=c1sc(C)cn1N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 157.242
| 43.3004
| 0.49242
| 4
| 1
| 21
| 43.31
|
CNCC1=NN=CS1(=O)=O
|
CNCC1=NN=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=NN=C1
| 161.186
| 38.7735
| -1.024
| 5
| 1
| 17
| 70.89
|
CS(=O)(=O)C=CNCC=O
|
CS(=O)(=O)C=CNCC=O
| true
|
CCCCCCC(C)(C)C
| 163.198
| 38.0505
| -0.7093
| 4
| 1
| 19
| 63.24
|
|
[O-][N+](=O)C1=NC(C=C)=NS1
|
C=Cc1nsc([N+](=O)[O-])n1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 157.154
| 36.6544
| 1.0893
| 5
| 0
| 13
| 68.92
|
CC(C1CO1)S(=O)(=O)C#N
|
CC(C1CO1)S(=O)(=O)C#N
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CO1
| 161.182
| 33.7348
| -0.33042
| 4
| 0
| 17
| 70.46
|
CCS(=O)(=O)C1NC1C=O
|
CCS(=O)(=O)C1NC1C=O
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 163.198
| 36.2365
| -1.0821
| 4
| 1
| 19
| 73.15
|
CC1(CO)CC2=CSC=C12
|
CC1(CO)Cc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 154.234
| 42.4608
| 1.5542
| 2
| 1
| 20
| 20.23
|
O=CN1SC=C2C=NN=C12
|
O=Cn1scc2cnnc1-2
| false
|
CCC1CCC2CCCC12
|
c1nnc2[nH]scc1-2
| 153.166
| 36.6695
| 0.4827
| 5
| 0
| 13
| 47.78
|
NC1=CC(Cl)=C(N=N1)C#N
|
N#Cc1nnc(N)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccnnc1
| 154.56
| 36.1694
| 0.58388
| 4
| 1
| 13
| 75.59
|
CC1=CC2=CNSC2=NO1
|
CC1=CC2=CNSC2=NO1
| true
|
CC1CCC2CCCC2C1
|
C1=CC2=CNSC2=NO1
| 154.194
| 41.0867
| 1.3692
| 4
| 1
| 16
| 33.62
|
O=S1(=O)CCCC2NCC12
|
O=S1(=O)CCCC2NCC21
| false
|
CC1(C)CCCC2CCC21
|
O=S1(=O)CCCC2NCC21
| 161.226
| 38.5995
| -0.4646
| 3
| 1
| 21
| 46.17
|
OC1=C(C2CC2)C(Cl)=CO1
|
Oc1occ(Cl)c1C1CC1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CC2)co1
| 158.584
| 37.3578
| 2.516
| 2
| 1
| 17
| 33.37
|
OCC(=O)S(=O)(=O)C1CC1
|
O=C(CO)S(=O)(=O)C1CC1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CC1
| 164.182
| 34.0346
| -0.9175
| 4
| 1
| 18
| 71.44
|
CS(=O)(=O)C1OC=CC=C1
|
CS(=O)(=O)C1C=CC=CO1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCOC=C1
| 160.194
| 37.9968
| 0.4572
| 3
| 0
| 18
| 43.37
|
CN1CC(C=O)S(=O)(=O)C1
|
CN1CC(C=O)S(=O)(=O)C1
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCNC1
| 163.198
| 36.2688
| -1.1284
| 4
| 0
| 19
| 54.45
|
CN(C=NO)C(=S)N1CC1
|
CN(C=NO)C(=S)N1CC1
| true
|
CCCC(C)C(C)C1CC1
|
C1CN1
| 159.214
| 42.2125
| -0.0638
| 3
| 1
| 19
| 38.84
|
CN(NS(=O)(=O)C=C)C=N
|
C=CS(=O)(=O)NN(C)C=N
| false
|
CCC(C)CC(C)(C)CC
| 163.202
| 38.7992
| -0.49683
| 3
| 2
| 19
| 73.26
|
|
O=S1(=O)C=COC11CNC1
|
O=S1(=O)C=COC12CNC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)C=COC12CNC2
| 161.182
| 34.7455
| -0.7979
| 4
| 1
| 17
| 55.4
|
CS(=O)(=O)OCC#CCN
|
CS(=O)(=O)OCC#CCN
| true
|
CCCCCCC(C)(C)C
| 163.198
| 37.6262
| -1.0753
| 4
| 1
| 19
| 69.39
|
|
CCC1=CC(=O)CS1(=O)=O
|
CCC1=CC(=O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=C1C=CS(=O)(=O)C1
| 160.194
| 37.1678
| 0.2778
| 3
| 0
| 18
| 51.21
|
CC(NCS(C)(=O)=O)C=C
|
C=CC(C)NCS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 163.242
| 42.5055
| 0.1526
| 3
| 1
| 23
| 46.17
|
|
CC1=CN=C(NCC=O)S1
|
Cc1cnc(NCC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21
| 41.4047
| 1.06232
| 4
| 1
| 18
| 41.99
|
NN(CC#C)S(=O)(=O)C#C
|
C#CCN(N)S(=O)(=O)C#C
| false
|
CCCC(C)C(C)(C)CC
| 158.182
| 37.4792
| -1.2842
| 3
| 1
| 16
| 63.4
|
|
CC#CS(=O)(=O)NC(C)=N
|
CC#CS(=O)(=O)NC(C)=N
| true
|
CCCC(C)(C)CC(C)C
| 160.198
| 38.9062
| -0.11623
| 3
| 2
| 18
| 70.02
|
|
OC1=CC2=C(Cl)C=CN2N1
|
Oc1cc2c(Cl)ccn2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cc[nH]n2c1
| 156.572
| 38.4225
| 1.6264
| 2
| 2
| 15
| 40.43
|
COC1=NCCS(=O)(=O)N1
|
COC1=NCCS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 164.186
| 36.2335
| -1.0782
| 4
| 1
| 18
| 67.76
|
CC(C1(O)CC1)S(N)(=O)=O
|
CC(C1(O)CC1)S(N)(=O)=O
| true
|
CC(C(C)(C)C)C1(C)CC1
|
C1CC1
| 165.214
| 36.753
| -0.8117
| 3
| 2
| 21
| 80.39
|
CS(=O)(=O)CCNNC=O
|
CS(=O)(=O)CCNNC=O
| true
|
CCCCCCC(C)(C)C
| 166.202
| 36.9132
| -1.7184
| 4
| 2
| 20
| 75.27
|
|
CCN(CC)NS(C)(=O)=O
|
CCN(CC)NS(C)(=O)=O
| true
|
CCC(CC)CC(C)(C)C
| 166.246
| 40.9005
| -0.2076
| 3
| 1
| 24
| 49.41
|
|
CC1=NSN=C1NCCO
|
Cc1nsnc1NCCO
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 159.214
| 40.2215
| 0.25072
| 5
| 2
| 19
| 58.04
|
CNC1CCC2=NSC=C12
|
CNC1CCc2nscc21
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CCC2
| 154.238
| 42.2357
| 1.3498
| 3
| 1
| 20
| 24.92
|
O=C1NCC2=CSC=C2O1
|
O=C1NCc2cscc2O1
| false
|
CC1CCC2CCCC2C1
|
O=C1NCc2cscc2O1
| 155.178
| 37.1827
| 1.3501
| 3
| 1
| 15
| 38.33
|
CN1N=CC(N)CS1(=O)=O
|
CN1N=CC(N)CS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CCC=NN1
| 163.202
| 38.0172
| -1.4253
| 4
| 1
| 19
| 75.76
|
OCC1=C(SC=C1)C1CN1
|
OCc1ccsc1C1CN1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CN2)c1
| 155.222
| 40.9855
| 0.8847
| 3
| 2
| 19
| 42.17
|
CC1=CCS(=O)(=O)ON=C1
|
CC1=CCS(=O)(=O)ON=C1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CC=CC=NO1
| 161.182
| 37.1208
| 0.2785
| 4
| 0
| 17
| 55.73
|
CC1=C(SN=C1N)C1CC1
|
Cc1c(N)nsc1C1CC1
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CC2)sn1
| 154.238
| 43.2384
| 1.91112
| 3
| 1
| 20
| 38.91
|
CC1=CSC(CC#N)=C1N
|
Cc1csc(CC#N)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 152.222
| 42.7854
| 1.7048
| 3
| 1
| 18
| 49.81
|
NC1=NC2=C(S1)C(=C)CO2
|
C=C1COc2nc(N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1COc2ncsc21
| 154.194
| 41.0554
| 1.1309
| 4
| 1
| 16
| 48.14
|
N=C1SC=C2C=CC=CN12
|
N=c1scc2ccccn12
| false
|
CC1CCC2CCCCC12
|
N=c1scc2ccccn12
| 150.206
| 41.1287
| 1.48027
| 3
| 1
| 16
| 28.26
|
CC1CC1NNC(=S)NO
|
CC1CC1NNC(=S)NO
| true
|
CCC(C)CCC1CC1C
|
C1CC1
| 161.23
| 41.3606
| -0.2473
| 3
| 4
| 21
| 56.32
|
NC1=NC=C(CCC#N)S1
|
N#CCCc1cnc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 153.21
| 40.4604
| 1.18148
| 4
| 1
| 17
| 62.7
|
OCC12NC1CNS2(=O)=O
|
O=S1(=O)NCC2NC21CO
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)NCC2NC21
| 164.186
| 33.663
| -2.4202
| 4
| 3
| 18
| 88.34
|
CC(C)(CC#N)S(N)(=O)=O
|
CC(C)(CC#N)S(N)(=O)=O
| true
|
CCCC(C)(C)C(C)(C)C
| 162.214
| 37.4162
| -0.03282
| 3
| 1
| 20
| 83.95
|
|
CC1COC(C1)S(N)(=O)=O
|
CC1COC(S(N)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1CCOC1
| 165.214
| 36.6282
| -0.3426
| 3
| 1
| 21
| 69.39
|
CC12CC(N1)C1=CSN=C21
|
CC12CC(N1)c1csnc12
| false
|
CC12CC(C1)C1CCCC12
|
c1snc2c1C1CC2N1
| 152.222
| 39.9597
| 1.4063
| 3
| 1
| 18
| 24.92
|
OCCC1=CSC(=N1)C#C
|
C#Cc1nc(CCO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 40.8388
| 0.6592
| 3
| 1
| 17
| 33.12
|
CC#CC1=C(N)SNC1=O
|
CC#Cc1c(N)s[nH]c1=O
| false
|
CCCC1C(C)CCC1C
|
O=c1ccs[nH]1
| 154.194
| 41.9041
| 0.39
| 3
| 2
| 16
| 58.88
|
C#CC1=CC2=C(S1)C=CO2
|
C#Cc1cc2occc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2o1
| 148.186
| 42.026
| 2.4756
| 2
| 0
| 14
| 13.14
|
CN(OC1=NC=CS1)C=N
|
CN(C=N)Oc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.198
| 39.2887
| 0.97577
| 4
| 1
| 17
| 49.21
|
CN1CC=C(C1)S(C)(=O)=O
|
CN1CC=C(S(C)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCNC1
| 161.226
| 40.4238
| -0.1397
| 3
| 0
| 21
| 37.38
|
CC1NC(=S)N(N)CC=C1
|
CC1C=CCN(N)C(=S)N1
| false
|
CC1CCCC(C)C(C)C1
|
S=C1NCC=CCN1
| 157.242
| 45.2291
| -0.0051
| 2
| 2
| 21
| 41.29
|
CC1(C)CC1NC(=S)NN
|
CC1(C)CC1NC(=S)NN
| true
|
CCC(C)CC1CC1(C)C
|
C1CC1
| 159.258
| 45.2428
| 0.1227
| 2
| 3
| 23
| 50.08
|
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