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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CC(C=C1)N1CC1
|
O=S1(=O)C=CC(N2CC2)C1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=CC(N2CC2)C1
| 159.21
| 38.2878
| -0.3873
| 3
| 0
| 19
| 37.15
|
CN(C)C(=S)N(C=C)C=N
|
C=CN(C=N)C(=S)N(C)C
| false
|
CCC(CC)C(C)C(C)C
| 157.242
| 47.1047
| 0.88547
| 2
| 1
| 21
| 30.33
|
|
O=S1(=O)C2CC(C2)C1C#N
|
N#CC1C2CC(C2)S1(=O)=O
| false
|
CCC1C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1C2
| 157.194
| 34.8328
| 0.08558
| 3
| 0
| 17
| 57.93
|
OC1=C(Cl)C2=C(N1)SC=C2
|
Oc1[nH]c2sccc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2ccsc2[nH]1
| 173.624
| 42.8505
| 2.5884
| 2
| 2
| 14
| 36.02
|
CC1(N)CC1C1=CC=CS1
|
CC1(N)CC1c1cccs1
| false
|
CC1(C)CC1C1CCCC1
|
c1csc(C2CC2)c1
| 153.25
| 44.2694
| 1.9528
| 2
| 1
| 21
| 26.02
|
NC(=S)NCCNC1CC1
|
NC(=S)NCCNC1CC1
| true
|
CC(C)CCCCC1CC1
|
C1CC1
| 159.258
| 45.8128
| -0.4284
| 2
| 3
| 23
| 50.08
|
CCC1=NSC(=NC)N1O
|
CCc1nsc(=NC)n1O
| false
|
CCC1CCC(CC)C1C
|
N=c1[nH]cns1
| 159.214
| 38.1535
| 0.2748
| 5
| 1
| 19
| 50.41
|
CCCOC1=NSC=C1C
|
CCCOc1nscc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.238
| 42.637
| 2.24032
| 3
| 0
| 21
| 22.12
|
CC1=COCC2=C1SN=N2
|
CC1=COCc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2snnc2CO1
| 154.194
| 38.349
| 1.4291
| 4
| 0
| 16
| 35.01
|
ONC(=S)N1CC1C1CC1
|
ONC(=S)N1CC1C1CC1
| true
|
CCC(C)C1CC1C1CC1
|
C1CC1C1CN1
| 158.226
| 40.7382
| 0.3443
| 2
| 2
| 20
| 35.27
|
NC1=CC(=CS1)C(=O)C=O
|
Nc1cc(C(=O)C=O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 155.178
| 39.1259
| 0.7119
| 4
| 1
| 15
| 60.16
|
CC(=C)C1CCS(=O)(=O)C1
|
C=C(C)C1CCS(=O)(=O)C1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 160.238
| 41.5748
| 0.9972
| 2
| 0
| 22
| 34.14
|
CCCC1=C2CCC2=CS1
|
CCCc1scc2c1CC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CC2
| 152.262
| 45.722
| 2.7992
| 1
| 0
| 22
| 0
|
CC(=O)N(CC#C)C(N)=S
|
C#CCN(C(C)=O)C(N)=S
| false
|
CCCC(C(C)C)C(C)C
| 156.21
| 43.0054
| -0.2883
| 2
| 1
| 18
| 46.33
|
|
CC=CC1=C(O)SC(C)=C1
|
CC=Cc1cc(C)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.234
| 45.4288
| 2.79522
| 2
| 1
| 20
| 20.23
|
OC(C=C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(O)C=C
| false
|
CCCC(C)(C)C(C)CC
| 160.194
| 38.8236
| -0.4612
| 3
| 1
| 18
| 54.37
|
|
CC1=CC(N)CNS1(=O)=O
|
CC1=CC(N)CNS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)C=CCCN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
C=CC1C=NOCS1(=O)=O
|
C=CC1C=NOCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=NOC1
| 161.182
| 37.3488
| -0.0707
| 4
| 0
| 17
| 55.73
|
NC1C=COC2=C1N=NS2
|
NC1C=COc2snnc21
| false
|
CC1CCCC2CCCC12
|
C1=COc2snnc2C1
| 155.182
| 36.6054
| 0.444
| 5
| 1
| 15
| 61.03
|
NC1=C(SN=C1)N1CCC1
|
Nc1cnsc1N1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1cc(N2CCC2)sn1
| 155.226
| 43.3564
| 0.9354
| 4
| 1
| 19
| 42.15
|
CNC(=S)N(C)C(=N)OC
|
CNC(=S)N(C)C(=N)OC
| true
|
CCC(C)C(C)C(C)CC
| 161.23
| 44.1564
| 0.00367
| 3
| 2
| 21
| 48.35
|
|
CN(C(N)=S)C(=C)C1CN1
|
C=C(C1CN1)N(C)C(N)=S
| false
|
CC(C)C(C)C(C)C1CC1
|
C1CN1
| 157.242
| 45.4791
| -0.3527
| 2
| 2
| 21
| 51.2
|
CC1=C(Cl)C=C(CC#C)S1
|
C#CCc1cc(Cl)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 170.664
| 46.603
| 2.88562
| 1
| 0
| 17
| 0
|
CS(=O)(=O)C1CC(O)C1=O
|
CS(=O)(=O)C1CC(O)C1=O
| true
|
CC1CC(C(C)(C)C)C1C
|
O=C1CCC1
| 164.182
| 34.2626
| -1.2667
| 4
| 1
| 18
| 71.44
|
NC1CC1C1=NC(=O)NS1
|
NC1CC1c1nc(=O)[nH]s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1nc(C2CC2)s[nH]1
| 157.198
| 38.0681
| -0.354
| 4
| 2
| 17
| 71.77
|
COC1=CC(Cl)=C(S1)C=C
|
C=Cc1sc(OC)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 174.652
| 45.972
| 3.0531
| 2
| 0
| 17
| 9.23
|
COC1=NC=CC(N)=C1Cl
|
COc1nccc(N)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 158.588
| 40.2114
| 1.3258
| 3
| 1
| 17
| 48.14
|
NC1=NC(=CS1)C(=O)C#C
|
C#CC(=O)c1csc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 152.178
| 39.6899
| 0.5412
| 4
| 1
| 14
| 55.98
|
N=C1NC(=O)C=CS1(=O)=O
|
N=C1NC(=O)C=CS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
N=C1NC(=O)C=CS1(=O)=O
| 160.154
| 33.9292
| -1.02053
| 4
| 2
| 14
| 87.09
|
CN(C1CC1)S(=O)(=O)NO
|
CN(C1CC1)S(=O)(=O)NO
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 166.202
| 34.627
| -0.6958
| 3
| 2
| 20
| 69.64
|
CC1=CCOS(=O)(=O)C1=C
|
C=C1C(C)=CCOS1(=O)=O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1C=CCOS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CC1CCNCS(=O)(=O)O1
|
CC1CCNCS(=O)(=O)O1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CNCCCO1
| 165.214
| 36.9535
| -0.3279
| 4
| 1
| 21
| 55.4
|
C=CC1=CNC2=C1SC=C2
|
C=Cc1c[nH]c2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccc2[nH]1
| 149.218
| 46.2667
| 2.8724
| 1
| 1
| 17
| 15.79
|
CC1=CC2=C(S1)C(O)=CS2
|
Cc1cc2scc(O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccc2s1
| 170.258
| 46.1038
| 2.97682
| 3
| 1
| 16
| 20.23
|
CN(C)C1=NC=NC=C1Cl
|
CN(C)c1ncncc1Cl
| false
|
CC(C)C1CCCCC1C
|
c1cncnc1
| 157.604
| 41.369
| 1.196
| 3
| 0
| 18
| 29.02
|
NCCC#CC1=CSC=N1
|
NCCC#Cc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 152.222
| 42.6634
| 0.8434
| 3
| 1
| 18
| 38.91
|
O=S1(=O)COC2CNC1C2
|
O=S1(=O)COC2CNC1C2
| true
|
CC1(C)CCC2CCC1C2
|
O=S1(=O)COC2CNC1C2
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 55.4
|
CS(=O)(=O)C(=C)COC=O
|
C=C(COC=O)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 164.182
| 35.9998
| -0.2823
| 4
| 0
| 18
| 60.44
|
|
CC#CC=CC1=NSC=C1
|
CC#CC=Cc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 149.218
| 44.598
| 2.1796
| 2
| 0
| 17
| 12.89
|
NC1=C(C(Cl)=CO1)[N+]([O-])=O
|
Nc1occ(Cl)c1[N+](=O)[O-]
| false
|
CC(C)C1C(C)CCC1C
|
c1ccoc1
| 162.532
| 34.7848
| 1.4234
| 4
| 1
| 13
| 82.3
|
ClC1=CC=NC2=C1NCC2
|
Clc1ccnc2c1NCC2
| false
|
CC1CCCC2CCCC12
|
c1cnc2c(c1)NCC2
| 154.6
| 41.4407
| 1.703
| 2
| 1
| 17
| 24.92
|
CCNC1=CN(C)SC1=O
|
CCNc1cn(C)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 158.226
| 43.7237
| 0.8786
| 4
| 1
| 20
| 34.03
|
NC1(CO)CC2=CSN=C12
|
NC1(CO)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 156.21
| 38.7692
| -0.1545
| 4
| 2
| 18
| 59.14
|
CCN1N=CC2=C1C=CS2
|
CCn1ncc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2[nH]ncc2s1
| 152.222
| 43.284
| 2.1177
| 3
| 0
| 18
| 17.82
|
CNC(=S)N(N)C(C)=CC
|
CC=C(C)N(N)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 159.258
| 47.1151
| 0.5901
| 2
| 2
| 23
| 41.29
|
|
NC1CNNS(=O)(=O)C=C1
|
NC1C=CS(=O)(=O)NNC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCNN1
| 163.202
| 37.1736
| -1.735
| 4
| 3
| 19
| 84.22
|
CCNC1=C(N)NC(=O)S1
|
CCNc1sc(=O)[nH]c1N
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.214
| 43.5158
| 0.4504
| 4
| 3
| 19
| 70.91
|
CC(=O)C1CC1S(N)(=O)=O
|
CC(=O)C1CC1S(N)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CC1
| 163.198
| 35.6832
| -0.7476
| 3
| 1
| 19
| 77.23
|
NCC1=CC2=C(S1)C=CN2
|
NCc1cc2[nH]ccc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2[nH]1
| 152.222
| 44.0671
| 1.6881
| 2
| 2
| 18
| 41.81
|
ON1C(CNNC1=S)C=C
|
C=CC1CNNC(=S)N1O
| false
|
CCC1CCCC(C)C1C
|
S=C1NCCNN1
| 159.214
| 41.3469
| -0.3751
| 3
| 3
| 19
| 47.53
|
CC1CC2(CC2)CS1(=O)=O
|
CC1CC2(CC2)CS1(=O)=O
| true
|
CC1CC2(CC2)CC1(C)C
|
O=S1(=O)CCC2(CC2)C1
| 160.238
| 39.5328
| 0.9736
| 2
| 0
| 22
| 34.14
|
CC(C)(C)C1=C(Cl)C=NO1
|
CC(C)(C)c1oncc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1cnoc1
| 159.616
| 40.213
| 2.6255
| 2
| 0
| 20
| 26.03
|
CNC(=S)N(C)CC1CO1
|
CNC(=S)N(C)CC1CO1
| true
|
CCC(C)C(C)CC1CC1
|
C1CO1
| 160.242
| 44.0277
| -0.1787
| 2
| 1
| 22
| 27.8
|
N#CC1NCC2=NSN=C12
|
N#CC1NCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1NCc2nsnc21
| 152.182
| 35.1027
| 0.20598
| 5
| 1
| 14
| 61.6
|
NC1C2CN2S(=O)(=O)C1N
|
NC1C2CN2S(=O)(=O)C1N
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CN21
| 163.202
| 35.3646
| -2.3739
| 4
| 2
| 19
| 89.19
|
CC(=N)N1SC=C(C)C1=O
|
CC(=N)n1scc(C)c1=O
| false
|
CC(C)C1CCC(C)C1C
|
O=c1ccs[nH]1
| 156.21
| 42.1147
| 1.06349
| 4
| 1
| 18
| 45.85
|
COC(=CC)N(N)C(N)=S
|
CC=C(OC)N(N)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 161.23
| 43.5778
| -0.0866
| 3
| 2
| 21
| 64.51
|
|
CC1CC1C1=CSC(=O)N1
|
CC1CC1c1csc(=O)[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]c(C2CC2)cs1
| 155.222
| 41.4617
| 1.5598
| 2
| 1
| 19
| 32.86
|
CC(C#C)C1=CC(N)=CS1
|
C#CC(C)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 151.234
| 45.9794
| 2.067
| 2
| 1
| 19
| 26.02
|
CC1=CS(=O)(=O)C(C)(C)O1
|
CC1=CS(=O)(=O)C(C)(C)O1
| true
|
CC1CC(C)(C)C(C)(C)C1
|
O=S1(=O)C=COC1
| 162.21
| 37.8408
| 1.0288
| 3
| 0
| 20
| 43.37
|
CC1=C(C)N2N=CSC2=N1
|
Cc1nc2scnn2c1C
| false
|
CC1CC2CCCC2C1C
|
c1cn2ncsc2n1
| 153.21
| 40.338
| 1.40764
| 4
| 0
| 17
| 30.19
|
COCC1=C(Cl)C(O)=CN1
|
COCc1[nH]cc(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 161.588
| 38.1805
| 1.5201
| 2
| 2
| 18
| 45.25
|
CC1=CS(=O)(=O)N(N)CC1
|
CC1=CS(=O)(=O)N(N)CC1
| true
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)C=CCCN1
| 162.214
| 38.1872
| -0.2006
| 3
| 1
| 20
| 63.4
|
CCNCC1=C(Cl)C=NN1
|
CCNCc1[nH]ncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cn[nH]c1
| 159.62
| 40.9784
| 1.1726
| 2
| 2
| 20
| 40.71
|
CC=C(C)C1=NC(=O)NS1
|
CC=C(C)c1nc(=O)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1ncs[nH]1
| 156.21
| 42.0597
| 1.2546
| 3
| 1
| 18
| 45.75
|
CC1CC(=O)C2=C1C=CS2
|
CC1CC(=O)c2sccc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1CCc2ccsc21
| 152.218
| 41.6815
| 2.438
| 2
| 0
| 18
| 17.07
|
O=CCC1=C(N=NS1)C#C
|
C#Cc1nnsc1CC=O
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 152.178
| 37.612
| 0.2608
| 4
| 0
| 14
| 42.85
|
CC(=O)NC1=NSC(C)=N1
|
CC(=O)Nc1nsc(C)n1
| false
|
CC(C)CC1CCC(C)C1
|
c1ncsn1
| 157.198
| 38.9497
| 0.80492
| 4
| 1
| 17
| 54.88
|
CCC(C)(CO)S(O)(=O)=O
|
CCC(C)(CO)S(=O)(=O)O
| false
|
CCC(C)(CC)C(C)(C)C
| 168.214
| 37.3304
| 0.0352
| 3
| 2
| 22
| 74.6
|
|
ClC1=CC(=O)N(C=O)C=C1
|
O=Cn1ccc(Cl)cc1=O
| false
|
CCC1CCC(C)CC1C
|
O=c1cccc[nH]1
| 157.556
| 37.8605
| 0.54
| 3
| 0
| 14
| 39.07
|
CCC1=C(C=C(O)S1)C#C
|
C#Cc1cc(O)sc1CC
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 152.218
| 43.2968
| 1.9974
| 2
| 1
| 18
| 20.23
|
CC1=CSC(=N1)C(O)C=O
|
Cc1csc(C(O)C=O)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.194
| 37.8748
| 0.68382
| 4
| 1
| 17
| 50.19
|
C=C(OC1=NC=CS1)C#C
|
C#CC(=C)Oc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 151.19
| 40.715
| 1.6688
| 3
| 0
| 15
| 22.12
|
COC1C2CC1NC(=S)N2
|
COC1C2CC1NC(=S)N2
| true
|
CCC1C2CC(C)CC1C2
|
S=C1NC2CC(C2)N1
| 158.226
| 41.8594
| -0.38
| 2
| 2
| 20
| 33.29
|
O=S1(=O)CNC2=CNN=C12
|
O=S1(=O)CNc2c[nH]nc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CNc2c[nH]nc21
| 159.17
| 34.2632
| -0.4336
| 4
| 2
| 15
| 74.85
|
CCC(=N)NS(=O)(=O)CC
|
CCC(=N)NS(=O)(=O)CC
| true
|
CCC(C)CC(C)(C)CC
| 164.23
| 40.6142
| 0.31297
| 3
| 2
| 22
| 70.02
|
|
O=CC1COC2=C1C=CS2
|
O=CC1COc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)OCC2
| 154.19
| 38.619
| 1.423
| 3
| 0
| 16
| 26.3
|
COC1C(O)C2=CSN=C12
|
COC1c2nscc2C1O
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1CC2
| 157.194
| 36.8238
| 0.8776
| 4
| 1
| 17
| 42.35
|
CC(=C)S(=O)(=O)C(=C)C=O
|
C=C(C)S(=O)(=O)C(=C)C=O
| false
|
CCC(C)C(C)(C)C(C)C
| 160.194
| 38.9378
| 0.6474
| 3
| 0
| 18
| 51.21
|
|
NN=CCC1=CC(=O)SN1
|
NN=CCc1cc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 157.198
| 41.3231
| -0.0766
| 4
| 2
| 17
| 71.24
|
C=C1CCOC2=C1SN=C2
|
C=C1CCOc2cnsc21
| false
|
CC1CCCC2CCCC12
|
C=C1CCOc2cnsc21
| 153.206
| 41.26
| 1.9388
| 3
| 0
| 17
| 22.12
|
COS(=O)(=O)C(=CC)C#C
|
C#CC(=CC)S(=O)(=O)OC
| false
|
CCC(CC)C(C)(C)CC
| 160.194
| 38.5188
| 0.4996
| 3
| 0
| 18
| 43.37
|
|
CC1CNC2=C1C(Cl)=CO2
|
CC1CNc2occ(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c(o1)NCC2
| 157.6
| 40.6227
| 2.462
| 2
| 1
| 18
| 25.17
|
CC1=NN=C(CO)S1(=O)=O
|
CC1=NN=C(CO)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=NN=C1
| 162.17
| 36.5496
| -0.861
| 5
| 1
| 16
| 79.09
|
CCC1=CC(C)OS1(=O)=O
|
CCC1=CC(C)OS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCO1
| 162.21
| 37.8408
| 1.0288
| 3
| 0
| 20
| 43.37
|
O=CC1=C2C=CSC2=CO1
|
O=Cc1occ2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cocc2s1
| 152.174
| 39.4785
| 2.3068
| 3
| 0
| 14
| 30.21
|
CN1CC(=C)S(=O)(=O)N1C
|
C=C1CN(C)N(C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CNNS1(=O)=O
| 162.214
| 38.4528
| -0.3779
| 3
| 0
| 20
| 40.62
|
OS(=O)(=O)CC1(CC1)C#C
|
C#CC1(CS(=O)(=O)O)CC1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CC1
| 160.194
| 36.9156
| 0.2876
| 2
| 1
| 18
| 54.37
|
CN=CC1=C(NO)C=CS1
|
CN=Cc1sccc1NO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.21
| 43.2462
| 1.5979
| 4
| 2
| 18
| 44.62
|
O=S1(=O)NCCOC=CN1
|
O=S1(=O)NC=COCCN1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)NC=COCCN1
| 164.186
| 35.1502
| -1.0882
| 3
| 2
| 18
| 67.43
|
NCCCC1=C(O)C=CS1
|
NCCCc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 157.238
| 43.3592
| 1.345
| 3
| 2
| 21
| 46.25
|
NCCC1=C2CCC2=CS1
|
NCCc1scc2c1CC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CC2
| 153.25
| 44.4854
| 1.3479
| 2
| 1
| 21
| 26.02
|
O=S1(=O)CN2CC3CC2C13
|
O=S1(=O)CN2CC3CC2C31
| false
|
CC1(C)CC2CC3CC2C31
|
O=S1(=O)CN2CC3CC2C31
| 159.21
| 36.1758
| -0.555
| 3
| 0
| 19
| 37.38
|
NCCCN1C=CSC1=N
|
N=c1sccn1CCCN
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 157.242
| 41.8351
| 0.37787
| 4
| 2
| 21
| 54.8
|
CC1=C(Cl)C=C(C=C)N1N
|
C=Cc1cc(Cl)c(C)n1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.4204
| 1.80672
| 2
| 1
| 19
| 30.95
|
CN(CC=O)C1=NSC=N1
|
CN(CC=O)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 157.198
| 39.243
| 0.1732
| 5
| 0
| 17
| 46.09
|
CNC1=CN(C)C(C)=C1Cl
|
CNc1cn(C)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.632
| 44.7067
| 2.02862
| 2
| 1
| 21
| 16.96
|
CS(=O)(=O)C=C1CCNC1
|
CS(=O)(=O)C=C1CCNC1
| true
|
CC(C)(C)CC1CCCC1
|
C=C1CCNC1
| 161.226
| 40.4135
| -0.0918
| 3
| 1
| 21
| 46.17
|
CC12OS(=O)(=O)CC1C2O
|
CC12OS(=O)(=O)CC1C2O
| true
|
CC1C2CC(C)(C)CC12C
|
O=S1(=O)CC2CC2O1
| 164.182
| 32.7736
| -0.9042
| 4
| 1
| 18
| 63.6
|
C=CS(=O)(=O)C(=C)NC=N
|
C=CS(=O)(=O)C(=C)NC=N
| true
|
CCCC(C)C(C)(C)CC
| 160.198
| 40.1762
| 0.21257
| 3
| 2
| 18
| 70.02
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.