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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=C1CC(N)S(=O)(=O)N1OC
|
COC=C1CC(N)S(=O)(=O)N1OC
| true
|
CCCC1CC(C)C(C)(C)C1CC
|
C=C1CCS(=O)(=O)N1
| 208.239
| 45.4522
| -0.6441
| 5
| 1
| 25
| 81.86
|
O=C1CC2CC1ONS(=O)(=O)CC2
|
O=C1CC2CCS(=O)(=O)NOC1C2
| false
|
CC1CC2CCC(C)(C)CCC1C2
|
O=C1CC2CCS(=O)(=O)NOC1C2
| 205.235
| 44.1435
| -0.4112
| 4
| 1
| 24
| 72.47
|
NC1=NSC2=C1COCC=CC2=O
|
Nc1nsc2c1COCC=CC2=O
| false
|
CC1CCC2C(C)CCCCCC12
|
O=C1C=CCOCc2cnsc21
| 196.231
| 49.6529
| 0.9944
| 5
| 1
| 21
| 65.21
|
CC1=CCC2=NNC(=S)NCCN12
|
CC1=CCC2=NNC(=S)NCCN12
| true
|
CC1CCCC2C(C)CCC2CC1
|
S=C1NCCN2C=CCC2=NN1
| 196.279
| 56.2514
| 0.3871
| 3
| 2
| 25
| 39.66
|
NC1=CC(=O)SN1CC(=C)NC=N
|
C=C(Cn1sc(=O)cc1N)NC=N
| false
|
CCCC(C)CC1CC(C)CC1C
|
O=c1cc[nH]s1
| 198.251
| 54.0508
| 0.20237
| 5
| 3
| 23
| 83.9
|
CCC(O)(C1CCC1)C1=CC=CS1
|
CCC(O)(c1cccs1)C1CCC1
| false
|
CCC(C)(C1CCCC1)C1CCC1
|
c1csc(CC2CCC2)c1
| 196.315
| 55.8478
| 3.1458
| 2
| 1
| 29
| 20.23
|
CC1C2CC1S(=O)(=O)N2N=CC=C
|
C=CC=NN1C2CC(C2C)S1(=O)=O
| false
|
CCCCC1C2CC(C2C)C1(C)C
|
O=S1(=O)NC2CC1C2
| 200.263
| 50.8048
| 0.5806
| 3
| 0
| 25
| 49.74
|
CC=C(C)C(=O)C(=N)N(O)C(N)=S
|
CC=C(C)C(=O)C(=N)N(O)C(N)=S
| true
|
CCC(C)C(C)C(C)C(C)C(C)C
| 201.251
| 52.5756
| 0.43377
| 4
| 3
| 24
| 90.41
|
|
CC1CN2C=NC3=C(N=CS3)C2=C1
|
CC1C=C2c3ncsc3N=CN2C1
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1=Nc2scnc2C2=CCCN12
| 191.259
| 54.113
| 2.1091
| 4
| 0
| 22
| 28.49
|
CNC1C(O)C(C=C)=C(C)S1(=O)=O
|
C=CC1=C(C)S(=O)(=O)C(NC)C1O
| false
|
CCC1C(C)C(CC)C(C)(C)C1C
|
O=S1(=O)C=CCC1
| 203.263
| 50.6713
| -0.2188
| 4
| 2
| 26
| 66.4
|
NC(=N)CC1=CC(ONC=N)=CS1
|
N=CNOc1csc(CC(=N)N)c1
| false
|
CCCCC1CCC(CC(C)C)C1
|
c1ccsc1
| 198.251
| 52.4845
| 0.71704
| 4
| 4
| 23
| 94.98
|
O=C1CC2(NCC3=C2C=NS3)C=C1
|
O=C1C=CC2(C1)NCc1sncc12
| false
|
CC1CCC2(CCC3CCCC32)C1
|
O=C1C=CC2(C1)NCc1sncc12
| 192.243
| 49.3957
| 0.9706
| 4
| 1
| 21
| 41.99
|
CC12CC(C=C1)C(N)C1=CSC=C21
|
CC12C=CC(C1)C(N)c1cscc12
| false
|
CC1C2CCC(C)(C2)C2CCCC12
|
C1=CC2CC1Cc1cscc12
| 191.299
| 55.8464
| 2.5953
| 2
| 1
| 26
| 26.02
|
COS(=O)(=O)NCC(CN)C(C)O
|
COS(=O)(=O)NCC(CN)C(C)O
| true
|
CCC(CCC(C)(C)CC)C(C)C
| 212.271
| 48.1567
| -1.5771
| 5
| 3
| 29
| 101.65
|
|
CC1C(CCC=C)C1C1=CSC=C1
|
C=CCCC1C(C)C1c1ccsc1
| false
|
CCCCC1C(C)C1C1CCCC1
|
c1cc(C2CC2)cs1
| 192.327
| 59.145
| 4.0638
| 1
| 0
| 29
| 0
|
CC1CN1C1CC1C=CS(N)(=O)=O
|
CC1CN1C1CC1C=CS(N)(=O)=O
| true
|
CC1CC1C1CC1CCC(C)(C)C
|
C1CC1N1CC1
| 202.279
| 50.3102
| -0.1188
| 3
| 1
| 27
| 63.17
|
NC1C(O)C2OC3=C(SC(=N)N3)C12
|
N=c1[nH]c2c(s1)C1C(N)C(O)C1O2
| false
|
CC1CC2CC3C(C)C(C)C3C2C1
|
N=c1[nH]c2c(s1)C1CCC1O2
| 199.235
| 45.6636
| -0.89793
| 5
| 4
| 22
| 95.12
|
CCC1=CSC(=NCC2CN2)N1O
|
CCc1csc(=NCC2CN2)n1O
| false
|
CCC1CCC(CCC2CC2)C1C
|
c1csc(=NCC2CN2)[nH]1
| 199.279
| 51.0922
| 0.2218
| 5
| 2
| 26
| 59.46
|
CCCN1SC(=NN(C)C=O)N=C1
|
CCCn1cnc(=NN(C)C=O)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
N=c1nc[nH]s1
| 200.267
| 49.785
| 0.2585
| 5
| 0
| 25
| 50.49
|
CCC1CNC2=C(N=NS2)C(=O)C1
|
CCC1CNc2snnc2C(=O)C1
| false
|
CCC1CCC2CCCC2C(C)C1
|
O=C1CCCNc2snnc21
| 197.263
| 51.1272
| 1.5626
| 5
| 1
| 24
| 54.88
|
CS(=O)(=O)C=NNC1=CC=NC=N1
|
CS(=O)(=O)C=NNc1ccncn1
| false
|
CC(C)(C)CCCC1CCCCC1
|
c1cncnc1
| 200.223
| 48.9905
| -0.1236
| 6
| 1
| 21
| 84.31
|
OCC1=C(Cl)C=C(CC2COC2)S1
|
OCc1sc(CC2COC2)cc1Cl
| false
|
CCC1CC(CC2CCC2)CC1C
|
c1csc(CC2COC2)c1
| 218.705
| 53.2648
| 2.0827
| 3
| 1
| 24
| 29.46
|
CC12C3CS(=O)(=O)C1NCC2=NN3
|
CC12C3=NNC1CS(=O)(=O)C2NC3
| false
|
CC1(C)CC2CCC3CCC1C32C
|
O=S1(=O)CC2NN=C3CNC1C32
| 201.251
| 48.0432
| -1.3218
| 5
| 2
| 24
| 70.56
|
CC1(C)CN1CCNC(=S)NC=O
|
CC1(C)CN1CCNC(=S)NC=O
| true
|
CCCC(C)CCCC1CC1(C)C
|
C1CN1
| 201.295
| 55.4524
| -0.2989
| 3
| 2
| 28
| 44.14
|
O=S1(=O)OCCC#CC2CC2CO1
|
O=S1(=O)OCCC#CC2CC2CO1
| true
|
CC1(C)CCCCCC2CC2CC1
|
O=S1(=O)OCCC#CC2CC2CO1
| 202.231
| 44.8138
| 0.3076
| 4
| 0
| 23
| 52.6
|
CCC1C2OC3=NSC=C3C(N)C12
|
CCC1C2Oc3nscc3C(N)C12
| false
|
CCC1C2CC3CCCC3C(C)C12
|
c1snc2c1CC1CC1O2
| 196.275
| 50.7294
| 1.5599
| 4
| 1
| 25
| 48.14
|
CC1(COC=CS1(=O)=O)C=CC#N
|
CC1(C=CC#N)COC=CS1(=O)=O
| false
|
CCCCC1(C)CCCCC1(C)C
|
O=S1(=O)C=COCC1
| 199.231
| 47.1698
| 0.74108
| 4
| 0
| 22
| 67.16
|
CC1=C(C)C(CN)N(O)S(=O)(=O)C1
|
CC1=C(C)C(CN)N(O)S(=O)(=O)C1
| true
|
CCC1C(C)C(C)CC(C)(C)C1C
|
O=S1(=O)CC=CCN1
| 206.267
| 48.6287
| -0.3153
| 4
| 2
| 27
| 83.63
|
CC(C)N1C(N)=CC2=CSC(N)=C12
|
CC(C)n1c(N)cc2csc(N)c21
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
c1cc2cscc2[nH]1
| 195.291
| 59.0248
| 2.4481
| 4
| 2
| 26
| 56.97
|
COC1CCC1C1=NSC(O)=C1O
|
COC1CCC1c1nsc(O)c1O
| false
|
CCC1CCC1C1CCC(C)C1C
|
c1cc(C2CCC2)ns1
| 201.247
| 48.2156
| 1.4467
| 5
| 2
| 24
| 62.58
|
CCC1C(=O)C=CC11CS(=O)(=O)C1
|
CCC1C(=O)C=CC12CS(=O)(=O)C2
| false
|
CCC1C(C)CCC12CC(C)(C)C2
|
O=C1C=CC2(C1)CS(=O)(=O)C2
| 200.259
| 49.0148
| 0.5663
| 3
| 0
| 25
| 51.21
|
O=C1CC=CCC(=CC#N)S1(=O)=O
|
N#CC=C1CC=CCC(=O)S1(=O)=O
| false
|
CCCC1CCCCC(C)C1(C)C
|
C=C1CC=CCC(=O)S1(=O)=O
| 197.215
| 45.9968
| 0.68528
| 4
| 0
| 20
| 75
|
OCC12CC(N1)C1C(CS1(=O)=O)C2
|
O=S1(=O)CC2CC3(CO)CC(N3)C21
| false
|
CCC12CC(C1)C1C(C2)CC1(C)C
|
O=S1(=O)CC2CC3CC(N3)C21
| 203.263
| 47.0393
| -1.1037
| 4
| 2
| 26
| 66.4
|
CC1=NC(CC#C)=C(S1)C=CC#C
|
C#CC=Cc1sc(C)nc1CC#C
| false
|
CCCCC1CC(C)CC1CCC
|
c1cscn1
| 187.267
| 57.255
| 2.27362
| 2
| 0
| 22
| 12.89
|
NC(=S)N(C=C)C(C1CC1)C1CN1
|
C=CN(C(N)=S)C(C1CC1)C1CN1
| false
|
CCC(C(C)C)C(C1CC1)C1CC1
|
C1CC1CC1CN1
| 197.307
| 57.1241
| 0.4259
| 2
| 2
| 28
| 51.2
|
CCC1CC(=C)CC2NC(=S)NC12
|
C=C1CC(CC)C2NC(=S)NC2C1
| false
|
CCC1CC(C)CC2CC(C)CC12
|
C=C1CCC2NC(=S)NC2C1
| 196.319
| 58.6004
| 1.5775
| 1
| 2
| 29
| 24.06
|
CCCCC1(N)C=CC2=NSN=C12
|
CCCCC1(N)C=Cc2nsnc21
| false
|
CCCCC1(C)CCC2CCCC21
|
C1=Cc2nsnc2C1
| 195.291
| 54.3334
| 1.9091
| 4
| 1
| 26
| 51.8
|
O=S1(=O)C2C3OC4COC(C23)C1O4
|
O=S1(=O)C2OC3COC2C2C(O3)C21
| false
|
CC1(C)C2CC3CCC2C2C(C3)C21
|
O=S1(=O)C2OC3COC2C2C(O3)C21
| 204.203
| 39.4718
| -1.1204
| 5
| 0
| 21
| 61.83
|
CC=C(CCN)C(N)C1=CSC=N1
|
CC=C(CCN)C(N)c1cscn1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1cscn1
| 197.307
| 56.4708
| 1.438
| 4
| 2
| 28
| 64.93
|
ON=C(NC1=CC=CC1)S(O)(=O)=O
|
O=S(=O)(O)C(=NO)NC1=CC=CC1
| false
|
CCC(CC1CCCC1)C(C)(C)C
|
C1=CCC=C1
| 204.207
| 45.7458
| 0.0528
| 4
| 3
| 21
| 98.99
|
CC1OC2C(C)=NOC1CS2(=O)=O
|
CC1=NOC2CS(=O)(=O)C1OC2C
| false
|
CC1CC2C(C)CCC1CC2(C)C
|
O=S1(=O)CC2COC1C=NO2
| 205.235
| 46.1038
| -0.0793
| 5
| 0
| 24
| 64.96
|
CNC(=S)N1C=NC=C1C=CC=O
|
CNC(=S)n1cncc1C=CC=O
| false
|
CCCCC1CCCC1C(C)CC
|
c1c[nH]cn1
| 195.247
| 54.3807
| 0.4476
| 4
| 1
| 22
| 46.92
|
CC=CN(CC(C)C=C)S(C)(=O)=O
|
C=CC(C)CN(C=CC)S(C)(=O)=O
| false
|
CCCC(CC(C)CC)C(C)(C)C
| 203.307
| 55.7248
| 1.6037
| 2
| 0
| 30
| 37.38
|
|
NC12CC3OC(C1)ONS(=O)(=O)C23
|
NC12CC3ONS(=O)(=O)C1C(C2)O3
| false
|
CC1(C)CCC2CC3CC(C)(C2)C31
|
O=S1(=O)NOC2CC3CC(O2)C31
| 206.223
| 41.7419
| -1.5642
| 5
| 2
| 23
| 90.65
|
COC1=NSC2=C1ON=C2C(C)C
|
COc1nsc2c(C(C)C)noc12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1nsc2cnoc12
| 198.247
| 50.322
| 2.4163
| 5
| 0
| 23
| 48.15
|
CC1=COC(=NOCC=O)C(Cl)=C1
|
Cc1coc(=NOCC=O)c(Cl)c1
| false
|
CCCCCC1CCC(C)CC1C
|
N=c1cccco1
| 201.609
| 46.034
| 1.27262
| 4
| 0
| 21
| 51.8
|
CON=CC1C2CC(=N)NC(=S)N12
|
CON=CC1C2CC(=N)NC(=S)N12
| true
|
CCCCC1C2CC(C)CC(C)C12
|
N=C1CC2CN2C(=S)N1
| 198.251
| 52.9934
| -0.07313
| 4
| 2
| 23
| 60.48
|
CCC12CC(=O)C(NC(=S)N1)C2C
|
CCC12CC(=O)C(NC(=S)N1)C2C
| true
|
CCC12CC(C)CC(C(C)C1)C2C
|
O=C1CC2CC1NC(=S)N2
| 198.291
| 54.4674
| 0.5904
| 2
| 2
| 27
| 41.13
|
NN1C(=C)C=CC2CC=NN2C1=S
|
C=C1C=CC2CC=NN2C(=S)N1N
| false
|
CC1CCC2CCCC2C(C)C1C
|
C=C1C=CC2CC=NN2C(=S)N1
| 194.263
| 55.6404
| 0.5906
| 3
| 1
| 23
| 44.86
|
ClC1=CSC2=C1C(CC=O)OC=C2
|
O=CCC1OC=Cc2scc(Cl)c21
| false
|
CCCC1CCCC2CCC(C)C12
|
C1=Cc2sccc2CO1
| 214.673
| 52.87
| 3.0325
| 3
| 0
| 20
| 26.3
|
CC(C=O)C1(OC1C)S(=O)(=O)C#N
|
CC(C=O)C1(S(=O)(=O)C#N)OC1C
| false
|
CCC(C)C1(C(C)(C)CC)CC1C
|
C1CO1
| 203.219
| 43.0388
| -0.16772
| 5
| 0
| 22
| 87.53
|
CC=NOC(C)(C)C1=CC(N)=NS1
|
CC=NOC(C)(C)c1cc(N)ns1
| false
|
CCCCC(C)(C)C1CCC(C)C1
|
c1cnsc1
| 199.279
| 54.8034
| 1.9827
| 5
| 1
| 26
| 60.5
|
CC1C2CS(=O)(=O)OC2(C)C1C#C
|
C#CC1C(C)C2CS(=O)(=O)OC12C
| false
|
CCC1C(C)C2CC(C)(C)CC12C
|
O=S1(=O)CC2CCC2O1
| 200.259
| 48.2538
| 0.6204
| 3
| 0
| 25
| 43.37
|
OC(=O)C1=C2OCCC2NC(=S)N1
|
O=C(O)C1=C2OCCC2NC(=S)N1
| false
|
CC1CC2CCCC2C(C(C)C)C1
|
S=C1NC=C2OCCC2N1
| 200.219
| 47.8882
| -0.4508
| 3
| 3
| 21
| 70.59
|
CNC1=C(C)C(O)=C2CCC2=C1Cl
|
CNc1c(C)c(O)c2c(c1Cl)CC2
| false
|
CCC1C(C)C(C)C2CCC2C1C
|
c1ccc2c(c1)CC2
| 197.665
| 54.8085
| 2.49432
| 2
| 2
| 25
| 32.26
|
COC(=CC)C(C)N1SC=NC1=O
|
CC=C(OC)C(C)n1scnc1=O
| false
|
CCC(CC)C(C)C1CCCC1C
|
O=c1ncs[nH]1
| 200.263
| 51.851
| 1.416
| 5
| 0
| 25
| 44.12
|
CNC(C=C)S(=O)(=O)C(=C)NC=O
|
C=CC(NC)S(=O)(=O)C(=C)NC=O
| false
|
CCCC(C)C(C)(C)C(CC)CC
| 204.251
| 50.3042
| -0.6501
| 4
| 2
| 25
| 75.27
|
|
CN(C)C1CS(=O)(=O)NNC1C=O
|
CN(C)C1CS(=O)(=O)NNC1C=O
| true
|
CCC1CCC(C)(C)CC1C(C)C
|
O=S1(=O)CCCNN1
| 207.255
| 47.3852
| -2.0783
| 5
| 2
| 26
| 78.51
|
CCN1N2CC2C(=O)C=NNC1=S
|
CCN1C(=S)NN=CC(=O)C2CN21
| false
|
CCC1C(C)CCCC(C)C2CC12
|
O=C1C=NNC(=S)NN2CC12
| 198.251
| 52.1067
| -0.6495
| 4
| 1
| 23
| 47.71
|
CC1=CC2=C(CC3CN4CC4C23)S1
|
Cc1cc2c(s1)CC1CN3CC3C21
| false
|
CC1CC2CC3CC4CC4C3C2C1
|
c1cc2c(s1)CC1CN3CC3C21
| 191.299
| 54.352
| 2.01022
| 2
| 0
| 26
| 3.01
|
CS(=O)(=O)C(CO)=C1COCOC1
|
CS(=O)(=O)C(CO)=C1COCOC1
| true
|
CCC(C1CCCCC1)C(C)(C)C
|
C=C1COCOC1
| 208.235
| 45.7266
| -0.7183
| 5
| 1
| 25
| 72.83
|
OC1=CC2=C(N1)C(C=O)=C(S2)C=C
|
C=Cc1sc2cc(O)[nH]c2c1C=O
| false
|
CCC1CC2CC(C)CC2C1CC
|
c1cc2sccc2[nH]1
| 193.227
| 53.319
| 2.3905
| 3
| 2
| 20
| 53.09
|
CNC(C1CNC1C)C1=CC=CS1
|
CNC(c1cccs1)C1CNC1C
| false
|
CCC(C1CCCC1)C1CCC1C
|
c1csc(CC2CNC2)c1
| 196.319
| 57.0744
| 1.6165
| 3
| 2
| 29
| 24.06
|
NN=CC1(COS1(=O)=O)C#CC=C
|
C=CC#CC1(C=NN)COS1(=O)=O
| false
|
CCCCC1(CCC)CCC1(C)C
|
O=S1(=O)CCO1
| 200.219
| 48.2552
| -0.7809
| 5
| 1
| 21
| 81.75
|
N=C1CC2NNS(=O)(=O)CC2=CN1
|
N=C1CC2NNS(=O)(=O)CC2=CN1
| true
|
CC1CCC2CC(C)(C)CCC2C1
|
N=C1CC2NNS(=O)(=O)CC2=CN1
| 202.239
| 47.4086
| -1.35293
| 4
| 4
| 23
| 94.08
|
CNS(=O)(=O)NC1C2CC(=O)C1N2
|
CNS(=O)(=O)NC1C2CC(=O)C1N2
| true
|
CCC(C)(C)CC1C2CC(C)C1C2
|
O=C1CC2CC1N2
| 205.239
| 45.2389
| -2.278
| 4
| 3
| 24
| 87.3
|
CC1(N)C=CC=NOS(=O)(=O)C1N
|
CC1(N)C=CC=NOS(=O)(=O)C1N
| true
|
CC1C(C)(C)CCCCCC1(C)C
|
O=S1(=O)CCC=CC=NO1
| 205.239
| 48.2046
| -1.1094
| 6
| 2
| 24
| 107.77
|
CC1C2CC(O)(C=O)S(=O)(=O)CN12
|
CC1C2CC(O)(C=O)S(=O)(=O)CN12
| true
|
CCC1(C)CC2C(C)C2CC1(C)C
|
O=S1(=O)CCC2CN2C1
| 205.235
| 44.5066
| -1.2774
| 5
| 1
| 24
| 74.45
|
CC1C2CCN(O)C(=S)NC1C2C
|
CC1C2CCN(O)C(=S)NC1C2C
| true
|
CC1CCC2C(C)C(CC1C)C2C
|
S=C1NCCC2CC(C2)N1
| 200.307
| 54.4492
| 1.2264
| 2
| 2
| 29
| 35.5
|
ClC1=CC(=NC=C1ONC=N)C#N
|
N#Cc1cc(Cl)c(ONC=N)cn1
| false
|
CCCCC1CCC(CC)CC1C
|
c1ccncc1
| 196.597
| 46.5094
| 1.09715
| 4
| 2
| 18
| 81.79
|
CCCOCCNS(=O)(=O)C=NN
|
CCCOCCNS(=O)(=O)C=NN
| true
|
CCCCCCCC(C)(C)CCC
| 209.271
| 50.7119
| -0.7656
| 5
| 2
| 28
| 93.78
|
|
CC=C1C2NCCC(C2O)S1(=O)=O
|
CC=C1C2NCCC(C2O)S1(=O)=O
| true
|
CCC1C2CCCC(C2C)C1(C)C
|
C=C1C2CC(CCN2)S1(=O)=O
| 203.263
| 48.8793
| -0.59
| 4
| 2
| 26
| 66.4
|
NC1=C(Cl)C(CON=C)=C(N1)C#C
|
C#Cc1[nH]c(N)c(Cl)c1CON=C
| false
|
CCCCC1C(CC)CC(C)C1C
|
c1cc[nH]c1
| 197.625
| 52.4881
| 1.3638
| 3
| 2
| 21
| 63.4
|
CN1NS(=O)(=O)NCC1C(O)C=C
|
C=CC(O)C1CNS(=O)(=O)NN1C
| false
|
CCC(C)C1CCC(C)(C)CC1C
|
O=S1(=O)NCCNN1
| 207.255
| 47.813
| -1.8137
| 4
| 3
| 26
| 81.67
|
C=CC(=C)N1C=CSC1=NN1CC1
|
C=CC(=C)n1ccsc1=NN1CC1
| false
|
CCC(C)C1CCCC1CC1CC1
|
c1csc(=NN2CC2)[nH]1
| 193.275
| 54.972
| 1.3376
| 4
| 0
| 24
| 20.3
|
COC12CC1S(=O)(=O)N(CCN)O2
|
COC12CC1S(=O)(=O)N(CCN)O2
| true
|
CCCC1CC2(CC)CC2C1(C)C
|
O=S1(=O)NOC2CC21
| 208.239
| 43.9102
| -1.3629
| 5
| 1
| 25
| 81.86
|
COC1=CC(=O)C(=C)S(=O)(=O)NC1
|
C=C1C(=O)C=C(OC)CNS1(=O)=O
| false
|
CCC1CCC(C)(C)C(C)C(C)C1
|
C=C1C(=O)C=CCNS1(=O)=O
| 203.219
| 46.1615
| -0.4675
| 4
| 1
| 22
| 72.47
|
CC(C)=CN(O)S(=O)(=O)NC=NO
|
CC(C)=CN(O)S(=O)(=O)NC=NO
| true
|
CCCCC(C)(C)C(C)CC(C)C
| 209.227
| 45.3905
| -0.1468
| 5
| 3
| 24
| 102.23
|
|
CC1=C(COC(C#N)S1(=O)=O)C#N
|
CC1=C(C#N)COC(C#N)S1(=O)=O
| false
|
CCC1CCC(CC)C(C)(C)C1C
|
O=S1(=O)C=CCOC1
| 198.203
| 42.5858
| 0.07866
| 5
| 0
| 19
| 90.95
|
NC(=S)N(O)C1=C(C=C)C(O)C=C1
|
C=CC1=C(N(O)C(N)=S)C=CC1O
| false
|
CCC1C(C)CCC1C(C)C(C)C
|
C1=CCC=C1
| 198.247
| 52.7807
| 0.292
| 3
| 3
| 23
| 69.72
|
CC1C(N1CC(C)(C)O)S(N)(=O)=O
|
CC1C(S(N)(=O)=O)N1CC(C)(C)O
| false
|
CC1C(CC(C)(C)C)C1C(C)(C)C
|
C1CN1
| 208.283
| 49.361
| -0.924
| 4
| 2
| 29
| 83.4
|
CCCC1=C(Cl)C(=CO1)C(N)=CO
|
CCCc1occ(C(N)=CO)c1Cl
| false
|
CCCC1CCC(C(C)CC)C1C
|
c1ccoc1
| 201.653
| 52.5062
| 2.7006
| 3
| 2
| 25
| 59.39
|
NC(=O)N1CS(=O)(=O)CC11CNC1
|
NC(=O)N1CS(=O)(=O)CC12CNC2
| false
|
CC(C)C1CC(C)(C)CC12CCC2
|
O=S1(=O)CNC2(CNC2)C1
| 205.239
| 45.6769
| -1.905
| 4
| 2
| 24
| 92.5
|
CCCS(=O)(=O)C12CC1CC=NO2
|
CCCS(=O)(=O)C12CC1CC=NO2
| true
|
CCCC(C)(C)C12CCCCC1C2
|
C1=NOC2CC2C1
| 203.263
| 49.1098
| 0.9335
| 4
| 0
| 26
| 55.73
|
CCC=CC=COC(C)S(N)(=O)=O
|
CCC=CC=COC(C)S(N)(=O)=O
| true
|
CCCCCCCC(C)C(C)(C)C
| 205.279
| 52.2252
| 1.1174
| 3
| 1
| 28
| 69.39
|
|
CC(C)C1(COC1C#N)S(C)(=O)=O
|
CC(C)C1(S(C)(=O)=O)COC1C#N
| false
|
CCC1CCC1(C(C)C)C(C)(C)C
|
C1COC1
| 203.263
| 47.7658
| 0.34818
| 4
| 0
| 26
| 67.16
|
N=CN1CCC(C1)OC1=NSC=C1
|
N=CN1CCC(Oc2ccsn2)C1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1cc(OC2CCNC2)ns1
| 197.263
| 51.5037
| 1.20327
| 4
| 1
| 24
| 49.21
|
NCC1=CC=C2OC=C(O)C2=C1Cl
|
NCc1ccc2occ(O)c2c1Cl
| false
|
CCC1CCC2CCC(C)C2C1C
|
c1ccc2occc2c1
| 197.621
| 50.7802
| 2.2505
| 3
| 2
| 21
| 59.39
|
NC1=CN=CN1S(=O)(=O)C=CCO
|
Nc1cncn1S(=O)(=O)C=CCO
| false
|
CCCCC(C)(C)C1CCCC1C
|
c1c[nH]cn1
| 203.223
| 47.183
| -0.8508
| 6
| 2
| 22
| 98.21
|
NCC1(CC1S(=O)(=O)NC=C)C=C
|
C=CNS(=O)(=O)C1CC1(C=C)CN
| false
|
CCCC(C)(C)C1CC1(CC)CC
|
C1CC1
| 202.279
| 52.3419
| -0.0473
| 3
| 2
| 27
| 72.19
|
CC1=NNS(=O)(=O)C(ON=C)C1O
|
C=NOC1C(O)C(C)=NNS1(=O)=O
| false
|
CCCC1C(C)C(C)CCC1(C)C
|
O=S1(=O)CCC=NN1
| 207.211
| 45.5933
| -1.3855
| 6
| 2
| 22
| 100.35
|
CCC1OC1C1=CC(SN1O)=NN
|
CCC1OC1c1cc(=NN)sn1O
| false
|
CCC1CC(C)C(C2CC2CC)C1
|
N=c1cc(C2CO2)[nH]s1
| 201.251
| 47.1489
| 0.4112
| 6
| 2
| 24
| 76.07
|
O=S1(=O)CNC1C(OC1CC1)C#N
|
N#CC(OC1CC1)C1NCS1(=O)=O
| false
|
CCC(CC1CC1)C1CCC1(C)C
|
O=S1(=O)CNC1COC1CC1
| 202.235
| 44.2185
| -0.64082
| 5
| 1
| 23
| 79.19
|
O=C1NC2C=CC3NC3C2S1(=O)=O
|
O=C1NC2C=CC3NC3C2S1(=O)=O
| true
|
CC1CC2CCC3CC3C2C1(C)C
|
O=C1NC2C=CC3NC3C2S1(=O)=O
| 200.219
| 44.8792
| -1.2282
| 4
| 2
| 21
| 85.18
|
COC=CN1C(SN=C1C#C)=NN
|
C#Cc1nsc(=NN)n1C=COC
| false
|
CCCCC1C(CC)CCC1CC
|
N=c1[nH]cns1
| 196.235
| 50.1284
| -0.2251
| 6
| 1
| 21
| 65.43
|
CC(=NN=C)C(=C)CC1=NC=CS1
|
C=NN=C(C)C(=C)Cc1nccs1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1cscn1
| 193.275
| 57.616
| 2.3183
| 4
| 0
| 24
| 37.61
|
NCC(C#C)C12CC1NNC(=S)N2
|
C#CC(CN)C12CC1NNC(=S)N2
| false
|
CCC(CC)C12CC(C)CCC1C2
|
S=C1NNC2CC2N1
| 196.279
| 54.5185
| -1.3121
| 3
| 4
| 25
| 62.11
|
CCOCCCC1=C(N=NS1)C#N
|
CCOCCCc1snnc1C#N
| false
|
CCCCCCC1CCCC1CC
|
c1csnn1
| 197.263
| 49.438
| 1.37888
| 5
| 0
| 24
| 58.8
|
NC1=NSC2=C1C=CC(=C)OC2=O
|
C=C1C=Cc2c(N)nsc2C(=O)O1
| false
|
CC1CCC2C(C)CCC2C(C)C1
|
C=C1C=Cc2cnsc2C(=O)O1
| 194.215
| 50.1159
| 1.4226
| 5
| 1
| 19
| 65.21
|
NC1C(O)C2OS(=O)(=O)C(=N)NC12
|
N=C1NC2C(N)C(O)C2OS1(=O)=O
| false
|
CC1C(C)C2CC(C)(C)C(C)CC12
|
N=C1NC2CCC2OS1(=O)=O
| 207.211
| 42.4254
| -2.69023
| 6
| 4
| 22
| 125.5
|
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