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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CC1C1CN1N=C)S(N)(=O)=O
|
C=NN1CC1C1CC1(C)S(N)(=O)=O
| false
|
CCC1CC1C1CC1(C)C(C)(C)C
|
C1CC1C1CN1
| 203.267
| 49.6622
| -0.6467
| 4
| 1
| 26
| 75.53
|
OC1C(N(C=O)C1=O)C1=CSN=C1
|
O=CN1C(=O)C(O)C1c1cnsc1
| false
|
CCC1C(C)C(C)C1C1CCCC1
|
O=C1CC(c2cnsc2)N1
| 198.203
| 43.7718
| -0.4563
| 5
| 1
| 19
| 70.5
|
COC1=C(C)C(=CN)S(=O)(=O)C1C
|
COC1=C(C)C(=CN)S(=O)(=O)C1C
| true
|
CCC1C(C)C(CC)C(C)(C)C1C
|
C=C1C=CCS1(=O)=O
| 203.263
| 50.3612
| 0.5238
| 4
| 1
| 26
| 69.39
|
O=C1C=C2COC=COC=CN1S2
|
O=c1cc2sn1C=COC=COC2
| false
|
CC1CC2CCCCCCCC1C2
|
O=c1cc2sn1C=COC=COC2
| 197.215
| 48.923
| 1.356
| 5
| 0
| 20
| 40.46
|
CCC(NC1C=COS1(=O)=O)C=C
|
C=CC(CC)NC1C=COS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 203.263
| 50.3445
| 0.7404
| 4
| 1
| 26
| 55.4
|
N=C1CC2C3OC4=CSN=C4C23N1
|
N=C1CC2C3Oc4csnc4C23N1
| false
|
CC1CC2C3CC4CCCC4C23C1
|
N=C1CC2C3Oc4csnc4C23N1
| 193.231
| 47.1774
| 0.69977
| 4
| 2
| 20
| 58
|
CCC1=CC(NS(=O)(=O)N1)=CC=O
|
CCC1=CC(=CC=O)NS(=O)(=O)N1
| false
|
CCCC1CC(CC)CC(C)(C)C1
|
C=C1C=CNS(=O)(=O)N1
| 202.235
| 47.7122
| -0.1993
| 3
| 2
| 23
| 75.27
|
OS(=O)(=O)C(CCCN1CC1)C#C
|
C#CC(CCCN1CC1)S(=O)(=O)O
| false
|
CCC(CCCC1CC1)C(C)(C)C
|
C1CN1
| 203.263
| 49.8436
| -0.0282
| 3
| 1
| 26
| 57.38
|
NC(=S)N1C=CC(O)C2OCCC12
|
NC(=S)N1C=CC(O)C2OCCC21
| false
|
CC(C)C1CCC(C)C2CCCC12
|
C1=CNC2CCOC2C1
| 200.263
| 51.9162
| -0.4223
| 3
| 2
| 25
| 58.72
|
CC1=C2C3C=NNC(C3N)C2=NS1
|
Cc1snc2c1C1C=NNC2C1N
| false
|
CC1CCC2C3CCCC(C3C)C12
|
C1=NNC2CC1c1csnc12
| 194.263
| 51.9361
| 0.50612
| 5
| 2
| 23
| 63.3
|
NC1=NSC2=C1OC1CCCN2C1
|
Nc1nsc2c1OC1CCCN2C1
| false
|
CC1CCC2C3CCCC(C3)CC12
|
c1nsc2c1OC1CCCN2C1
| 197.263
| 52.3894
| 1.0865
| 5
| 1
| 24
| 51.38
|
CN1NS(=O)(=O)C(=O)CC1CC=O
|
CN1NS(=O)(=O)C(=O)CC1CC=O
| true
|
CCCC1CC(C)C(C)(C)CC1C
|
O=C1CCNNS1(=O)=O
| 206.223
| 43.9115
| -1.3595
| 5
| 1
| 23
| 83.55
|
O=C1NNCC1(C#N)C1=CN=CS1
|
N#CC1(c2cncs2)CNNC1=O
| false
|
CCC1(C2CCCC2)CCCC1C
|
O=C1NNCC1c1cncs1
| 194.219
| 45.5504
| -0.46112
| 5
| 2
| 19
| 77.81
|
NC(=S)NC1=CC2=C(NC2=O)C=N1
|
NC(=S)Nc1cc2c(cn1)NC2=O
| false
|
CC(C)CC1CCC2CC(C)C2C1
|
O=C1Nc2cnccc21
| 194.219
| 52.5983
| 0.3028
| 3
| 3
| 19
| 80.04
|
COCOC1C2CS(=O)(=O)CNC12
|
COCOC1C2CS(=O)(=O)CNC21
| false
|
CCCCC1C2CCC(C)(C)CC12
|
O=S1(=O)CNC2CC2C1
| 207.251
| 45.8165
| -1.0506
| 5
| 1
| 26
| 64.63
|
CC1(NC(=S)NN=C1)C#CC(N)=O
|
CC1(C#CC(N)=O)C=NNC(=S)N1
| false
|
CC(C)CCC1(C)CCCC(C)C1
|
S=C1NCC=NN1
| 196.235
| 52.7368
| -1.3027
| 3
| 3
| 21
| 79.51
|
C=C1CCC2C1S(=O)(=O)CN2C=N
|
C=C1CCC2C1S(=O)(=O)CN2C=N
| true
|
CCC1CC(C)(C)C2C(C)CCC12
|
C=C1CCC2NCS(=O)(=O)C12
| 200.263
| 50.3595
| 0.36857
| 3
| 1
| 25
| 61.23
|
CC(NC=O)=C(C)C1=CC=C(O)S1
|
CC(NC=O)=C(C)c1ccc(O)s1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1ccsc1
| 197.259
| 53.4515
| 1.9506
| 3
| 2
| 24
| 49.33
|
NC12CN(C1)C1=C2NC2=C1C=CS2
|
NC12CN(C1)c1c2[nH]c2sccc12
| false
|
CC12CC(C1)C1C3CCCC3CC12
|
c1cc2c3c([nH]c2s1)C1CN3C1
| 191.259
| 54.2541
| 1.217
| 3
| 2
| 22
| 45.05
|
OC1=CC=C2CC(OC2=C1Cl)C=C
|
C=CC1Cc2ccc(O)c(Cl)c2O1
| false
|
CCC1CC2CCC(C)C(C)C2C1
|
c1ccc2c(c1)CCO2
| 196.633
| 51.4338
| 2.5351
| 2
| 1
| 22
| 29.46
|
CC1C2CC(NS1(=O)=O)(C=O)C2O
|
CC1C2CC(C=O)(NS1(=O)=O)C2O
| false
|
CCC12CC(C(C)C(C)(C)C1)C2C
|
O=S1(=O)CC2CC(C2)N1
| 205.235
| 44.4263
| -1.3736
| 4
| 2
| 24
| 83.47
|
CNC1=NN2N3CC3CCC2=C1Cl
|
CNc1nn2c(c1Cl)CCC1CN12
| false
|
CCC1CC2C3CC3CCC2C1C
|
c1cc2n(n1)N1CC1CC2
| 198.657
| 51.9767
| 0.8446
| 4
| 1
| 24
| 32.86
|
CON=CNC1CS(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)CC1NC=NOC
| false
|
CCCCCC1CC(C)(C)CC1C
|
C=C1CCS(=O)(=O)O1
| 206.223
| 46.4365
| -0.592
| 5
| 1
| 23
| 76.99
|
CN1CC(C)=C(CCS(C)(=O)=O)C1
|
CC1=C(CCS(C)(=O)=O)CN(C)C1
| false
|
CC1CC(C)C(CCC(C)(C)C)C1
|
C1=CCNC1
| 203.307
| 54.5248
| 0.683
| 3
| 0
| 30
| 37.38
|
CC1(CC(NS(N)(=O)=O)C=O)CN1
|
CC1(CC(C=O)NS(N)(=O)=O)CN1
| false
|
CCC(CC(C)(C)C)CC1(C)CC1
|
C1CN1
| 207.255
| 47.1196
| -1.901
| 4
| 3
| 26
| 111.2
|
CC(C=C)=CC(N)C1=C(O)SC=N1
|
C=CC(C)=CC(N)c1ncsc1O
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1cscn1
| 196.275
| 54.6612
| 1.9808
| 4
| 2
| 25
| 59.14
|
OC1CNC2=C(C=C1)N=C(S2)C=O
|
O=Cc1nc2c(s1)NCC(O)C=C2
| false
|
CCC1CC2CCC(C)CCC2C1
|
C1=Cc2ncsc2NCC1
| 196.231
| 51.032
| 0.7552
| 5
| 2
| 21
| 62.22
|
C=CC1=CSC(S1)=NNC1COC1
|
C=Cc1csc(=NNC2COC2)s1
| false
|
CCC1CCC(CCC2CCC2)C1
|
c1csc(=NNC2COC2)s1
| 214.315
| 55.5927
| 1.2567
| 5
| 1
| 23
| 33.62
|
O=S(=O)(C#N)C#CCC1=NN=CC1
|
N#CS(=O)(=O)C#CCC1=NN=CC1
| false
|
CCC(C)(C)CCCC1CCCC1
|
C1=NN=CC1
| 195.203
| 47.4698
| 0.06378
| 5
| 0
| 18
| 82.65
|
OC1=C(SN=N1)C1=C(C=CC1)C#C
|
C#CC1=C(c2snnc2O)CC=C1
| false
|
CCC1CCCC1C1CCCC1C
|
C1=CCC(c2cnns2)=C1
| 190.227
| 51.0838
| 1.5904
| 4
| 1
| 19
| 46.01
|
CC12CC3N=CNC1C3CS2(=O)=O
|
CC12CC3N=CNC1C3CS2(=O)=O
| true
|
CC1(C)CC2C3CCCC2C1(C)C3
|
O=S1(=O)CC2C3CC1C2NC=N3
| 200.263
| 49.5025
| -0.4379
| 4
| 1
| 25
| 58.53
|
C=CCNC1CC1S(=O)(=O)CC#N
|
C=CCNC1CC1S(=O)(=O)CC#N
| true
|
CCCCC1CC1C(C)(C)CCC
|
C1CC1
| 200.263
| 49.7925
| -0.15872
| 4
| 1
| 25
| 69.96
|
ClC1=CN=CC2=C1C1=CNC(=O)N21
|
O=c1[nH]cc2n1-c1cncc(Cl)c1-2
| false
|
CC1CCCC2C1C1CCC(C)C21
|
O=c1[nH]cc2n1-c1cnccc1-2
| 193.593
| 48.1887
| 1.1944
| 3
| 1
| 17
| 50.68
|
CCC(O)C#CC1=CC=C(CO)S1
|
CCC(O)C#Cc1ccc(CO)s1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 196.271
| 53.4176
| 1.3628
| 3
| 2
| 25
| 40.46
|
O=S1(=O)C2NC1C1C2C11OC=NO1
|
O=S1(=O)C2NC1C1C2C12OC=NO2
| false
|
CC1(C)C2CC1C1C2C12CCCC2
|
O=S1(=O)C2NC1C1C2C12OC=NO2
| 202.191
| 40.0045
| -1.3974
| 6
| 1
| 19
| 76.99
|
NC(=N)C1(O)CCNC2=CSN=C12
|
N=C(N)C1(O)CCNc2csnc21
| false
|
CC(C)C1(C)CCCC2CCCC21
|
c1snc2c1NCCC2
| 198.251
| 51.0316
| 0.08227
| 5
| 4
| 23
| 95.02
|
OC1CC1N(C=O)C1=CNC(=N)S1
|
N=c1[nH]cc(N(C=O)C2CC2O)s1
| false
|
CCC(C1CCC(C)C1)C1CC1C
|
N=c1[nH]cc(NC2CC2)s1
| 199.235
| 47.4792
| -0.34833
| 4
| 3
| 22
| 80.18
|
OC1=C2C3C4NC4C4C(N34)C2=NS1
|
Oc1snc2c1C1C3NC3C3C2N13
| false
|
CC1CCC2C1C1C3CC3C3C2C13
|
c1snc2c1C1C3NC3C3C2N13
| 193.231
| 45.5995
| -0.0173
| 5
| 2
| 20
| 58.07
|
C=CC(NN=C)=CS(=O)(=O)C1CO1
|
C=CC(=CS(=O)(=O)C1CO1)NN=C
| false
|
CCCC(CC)CC(C)(C)C1CC1
|
C1CO1
| 202.235
| 49.6245
| -0.0099
| 5
| 1
| 23
| 71.06
|
CCC1C(CC)N1C1=NC(=O)SN1
|
CCC1C(CC)N1c1nc(=O)s[nH]1
| false
|
CCC1C(CC)C1C1CCC(C)C1
|
O=c1nc(N2CC2)[nH]s1
| 199.279
| 53.3717
| 1.2086
| 4
| 1
| 26
| 48.76
|
CC(C)OC1=C(NC=N)N=C(N)S1
|
CC(C)Oc1sc(N)nc1NC=N
| false
|
CCCC1CC(C)CC1CC(C)C
|
c1cscn1
| 200.267
| 54.6968
| 1.53147
| 5
| 3
| 25
| 84.02
|
CCC=CC1C2COCS(=O)(=O)N12
|
CCC=CC1C2COCS(=O)(=O)N12
| true
|
CCCCC1C2CCCC(C)(C)C12
|
O=S1(=O)COCC2CN21
| 203.263
| 48.5848
| 0.3229
| 3
| 0
| 26
| 46.38
|
CC=CN(C(C)=O)C1=NSC(=O)N1
|
CC=CN(C(C)=O)c1nsc(=O)[nH]1
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
O=c1[nH]cns1
| 199.235
| 50.7087
| 0.7179
| 4
| 1
| 22
| 66.06
|
N=C1C2NC2CCN1C1=NSC=C1
|
N=C1C2NC2CCN1c1ccsn1
| false
|
CC1C(C2CCCC2)CCC2CC21
|
N=C1C2NC2CCN1c1ccsn1
| 194.263
| 52.5154
| 0.67087
| 4
| 2
| 23
| 61.92
|
OCCOCC1=CC(Cl)=C(N1)C#C
|
C#Cc1[nH]c(COCCO)cc1Cl
| false
|
CCCCCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 199.637
| 50.4795
| 1.1583
| 2
| 2
| 23
| 45.25
|
CNCCC1CS(=O)(=O)NOC1C
|
CNCCC1CS(=O)(=O)NOC1C
| true
|
CCCCC1CC(C)(C)CCC1C
|
O=S1(=O)CCCON1
| 208.283
| 49.5032
| -0.5348
| 4
| 2
| 29
| 67.43
|
CCC1C(NC(=S)N1O)C1CC1O
|
CCC1C(C2CC2O)NC(=S)N1O
| false
|
CCC1C(C)C(C)CC1C1CC1C
|
S=C1NCC(C2CC2)N1
| 202.279
| 51.34
| 0.0937
| 3
| 3
| 27
| 55.73
|
OC1C=CN=CNNC1S(O)(=O)=O
|
O=S(=O)(O)C1NNC=NC=CC1O
| false
|
CC1CCCCCCC1C(C)(C)C
|
C1=CN=CNNCC1
| 207.211
| 45.2468
| -1.789
| 6
| 4
| 22
| 111.02
|
NCC(O)(CO)CC1=NSC=C1Cl
|
NCC(O)(CO)Cc1nscc1Cl
| false
|
CCC(C)(CC)CC1CCCC1C
|
c1cnsc1
| 222.697
| 51.918
| 0.0211
| 5
| 3
| 24
| 79.37
|
COC=C1OS(=O)(=O)C(=O)C1C=C
|
C=CC1C(=O)S(=O)(=O)OC1=COC
| false
|
CCCC1CC(C)(C)C(C)C1CC
|
C=C1CC(=O)S(=O)(=O)O1
| 204.203
| 43.7908
| 0.163
| 5
| 0
| 21
| 69.67
|
CNC1CC(C)(C1C)S(=O)(=O)CO
|
CNC1CC(C)(S(=O)(=O)CO)C1C
| false
|
CCC1CC(C)(C(C)(C)CC)C1C
|
C1CCC1
| 207.295
| 51.0393
| -0.2625
| 4
| 2
| 30
| 66.4
|
CC#CC1CNNS(=O)(=O)C(=C)C1
|
C=C1CC(C#CC)CNNS1(=O)=O
| false
|
CCCC1CCCC(C)(C)C(C)C1
|
C=C1CCCNNS1(=O)=O
| 200.263
| 50.7552
| -0.0327
| 3
| 2
| 25
| 58.2
|
O=CS(=O)(=O)NC1=NC(=CN1)C#C
|
C#Cc1c[nH]c(NS(=O)(=O)C=O)n1
| false
|
CCC1CCC(CC(C)(C)CC)C1
|
c1c[nH]cn1
| 199.191
| 45.8157
| -0.6771
| 4
| 2
| 18
| 91.92
|
NS(=O)(=O)C(=C)CN1N=CCC1=N
|
C=C(CN1N=CCC1=N)S(N)(=O)=O
| false
|
CC1CCCC1CC(C)C(C)(C)C
|
N=C1CC=NN1
| 202.239
| 49.7889
| -0.54263
| 4
| 2
| 23
| 99.61
|
N=C1CC2C(=COS2(=O)=O)C(=N)N1
|
N=C1CC2C(=COS2(=O)=O)C(=N)N1
| true
|
CC1CC(C)C2CCC(C)(C)C2C1
|
N=C1CC2C(=COS2(=O)=O)C(=N)N1
| 201.207
| 45.0819
| -0.45326
| 5
| 3
| 20
| 103.1
|
CC1CC2C(N)C2C2=CSC=C2C1
|
CC1Cc2cscc2C2C(N)C2C1
| false
|
CC1CC2CCCC2C2C(C)C2C1
|
c1scc2c1CCCC1CC21
| 193.315
| 56.0104
| 2.3711
| 2
| 1
| 28
| 26.02
|
CC1=NC(=CN1)C(N)=CS(O)(=O)=O
|
Cc1nc(C(N)=CS(=O)(=O)O)c[nH]1
| false
|
CC1CCC(C(C)CC(C)(C)C)C1
|
c1c[nH]cn1
| 203.223
| 47.0377
| -0.13698
| 4
| 3
| 22
| 109.07
|
NS(=O)(=O)N1C=CC(=O)OCC1=N
|
N=C1COC(=O)C=CN1S(N)(=O)=O
| false
|
CC1CCC(C)C(C(C)(C)C)CC1
|
N=C1COC(=O)C=CN1
| 205.195
| 42.7719
| -1.46033
| 5
| 2
| 20
| 113.55
|
CC1C2CC=CNC(=S)N(C=C)C12
|
C=CN1C(=S)NC=CCC2C(C)C21
| false
|
CCC1C(C)CCCCC2C(C)C12
|
S=C1NC=CCC2CC2N1
| 194.303
| 57.9687
| 1.8583
| 1
| 1
| 27
| 15.27
|
OCC12OCC1S(=O)(=O)COC2=C
|
C=C1OCS(=O)(=O)C2COC12CO
| false
|
CCC12CCC1C(C)(C)CCC2C
|
C=C1OCS(=O)(=O)C2COC12
| 206.219
| 43.5686
| -0.9675
| 5
| 1
| 23
| 72.83
|
O=CNN1C=CCOCCS1(=O)=O
|
O=CNN1C=CCOCCS1(=O)=O
| true
|
CCCC1CCCCCCC1(C)C
|
O=S1(=O)CCOCC=CN1
| 206.223
| 44.7845
| -1.1769
| 4
| 1
| 23
| 75.71
|
CN1C(C#N)C(CN2CC2)NC1=S
|
CN1C(=S)NC(CN2CC2)C1C#N
| false
|
CCC1C(CC2CC2)CC(C)C1C
|
S=C1NCC(CN2CC2)N1
| 196.279
| 53.1257
| -0.61732
| 3
| 1
| 25
| 42.07
|
CC#CC1(CNC2=C1SC=N2)C=O
|
CC#CC1(C=O)CNc2ncsc21
| false
|
CCCC1(CC)CCC2CCCC21
|
c1nc2c(s1)CCN2
| 192.243
| 51.7957
| 1.0286
| 4
| 1
| 21
| 41.99
|
NC(=S)N1CC11CCOC1CCO
|
NC(=S)N1CC12CCOC2CCO
| false
|
CCCC1CCCC12CC2C(C)C
|
C1CC2(CN2)CO1
| 202.279
| 52.2822
| -0.5443
| 3
| 2
| 27
| 58.49
|
CC1(O)C(N)C2CN2C(=S)NC1=C
|
C=C1NC(=S)N2CC2C(N)C1(C)O
| false
|
CC1CC(C)C(C)(C)C(C)C2CC12
|
C=C1CCC2CN2C(=S)N1
| 199.279
| 53.9669
| -0.8493
| 3
| 3
| 26
| 61.29
|
O=CC(C#N)C1CNC(=S)NC=N1
|
N#CC(C=O)C1CNC(=S)NC=N1
| false
|
CCC(CC)C1CCCC(C)CC1
|
S=C1NC=NCCN1
| 196.235
| 51.1834
| -0.80032
| 4
| 2
| 21
| 77.28
|
CC(CC1CNC(=S)N1)C#CC=C
|
C=CC#CC(C)CC1CNC(=S)N1
| false
|
CCCCC(C)CC1CCC(C)C1
|
S=C1NCCN1
| 194.303
| 59.2784
| 1.0483
| 1
| 2
| 27
| 24.06
|
CC=CC1CN(C=NN=C)S1(=O)=O
|
C=NN=CN1CC(C=CC)S1(=O)=O
| false
|
CCCCC1CC(CCC)C1(C)C
|
O=S1(=O)CCN1
| 201.251
| 52.2688
| 0.2204
| 4
| 0
| 24
| 62.1
|
O=CC1=C2CCCCC=CC2=CS1
|
O=Cc1scc2c1CCCCC=C2
| false
|
CCC1CCC2CCCCCCC12
|
C1=Cc2cscc2CCCC1
| 192.283
| 56.2955
| 3.3002
| 2
| 0
| 25
| 17.07
|
CC1OC2(CNS2(=O)=O)C(N)C1=C
|
C=C1C(C)OC2(CNS2(=O)=O)C1N
| false
|
CC1CC2(CCC2(C)C)C(C)C1C
|
C=C1COC2(CNS2(=O)=O)C1
| 204.251
| 47.3159
| -1.0821
| 4
| 2
| 25
| 81.42
|
CC12OCOC11C3CC3S(=O)(=O)C21
|
CC12OCOC13C1CC1S(=O)(=O)C23
| false
|
CC1(C)C2CC2C23CCCC2(C)C13
|
O=S1(=O)C2CC2C23OCOC2C31
| 202.231
| 42.7758
| -0.3127
| 4
| 0
| 23
| 52.6
|
OCCC(=C)C1=C2SC=CC2=NO1
|
C=C(CCO)c1onc2ccsc12
| false
|
CCCC(C)C1CCC2CCCC21
|
c1cc2nocc2s1
| 195.243
| 52.6228
| 2.2849
| 4
| 1
| 22
| 46.26
|
OC1CC1C(=O)CC1CNS1(=O)=O
|
O=C(CC1CNS1(=O)=O)C1CC1O
| false
|
CC1CC1C(C)CC1CCC1(C)C
|
O=C(CC1CNS1(=O)=O)C1CC1
| 205.235
| 44.4483
| -1.372
| 4
| 2
| 24
| 83.47
|
CC1(C)C=CC(=O)C(=C1)S(N)(=O)=O
|
CC1(C)C=CC(=O)C(S(N)(=O)=O)=C1
| false
|
CC1CCC(C)(C)CC1C(C)(C)C
|
O=C1C=CCC=C1
| 201.247
| 49.1182
| 0.3239
| 3
| 1
| 24
| 77.23
|
O=CCC1=NN(C2COC2)C(=O)S1
|
O=CCc1nn(C2COC2)c(=O)s1
| false
|
CCCC1CC(C)C(C2CCC2)C1
|
O=c1scnn1C1COC1
| 200.219
| 45.998
| -0.3825
| 6
| 0
| 21
| 61.19
|
CC1N(C2CC2)S(=O)(=O)C1(C)C=C
|
C=CC1(C)C(C)N(C2CC2)S1(=O)=O
| false
|
CCC1(C)C(C)C(C2CC2)C1(C)C
|
O=S1(=O)CCN1C1CC1
| 201.291
| 51.8448
| 1.1274
| 2
| 0
| 28
| 37.38
|
CCC1C2OC2C2NC12S(C)(=O)=O
|
CCC1C2OC2C2NC12S(C)(=O)=O
| true
|
CCC1C2CC2C2CC12C(C)(C)C
|
C1C2NC2C2OC12
| 203.263
| 46.9405
| -0.4937
| 4
| 1
| 26
| 68.61
|
CCC12CC(O1)C1C(N1C)S2(=O)=O
|
CCC12CC(O1)C1C(N1C)S2(=O)=O
| true
|
CCC12CC(C1)C1C(C)C1C2(C)C
|
O=S1(=O)C2CC(O2)C2NC21
| 203.263
| 46.7708
| -0.0499
| 4
| 0
| 26
| 46.38
|
N=C1NC2C3C(N3CS2(=O)=O)C1=O
|
N=C1NC2C3C(C1=O)N3CS2(=O)=O
| false
|
CC1CC2C3C(CC2(C)C)C3C1C
|
N=C1NC2C3C(C1=O)N3CS2(=O)=O
| 201.207
| 42.8592
| -2.09923
| 5
| 2
| 20
| 90.1
|
CCC1=C(CCCO)SC(S1)=NO
|
CCc1sc(=NO)sc1CCCO
| false
|
CCCCC1CC(CC)CC1CC
|
N=c1sccs1
| 219.331
| 54.3303
| 1.5868
| 5
| 2
| 26
| 52.82
|
CN1C=CC2=C1C(COC=C)=NS2
|
C=COCc1nsc2ccn(C)c12
| false
|
CCCCC1CCC2CCC(C)C12
|
c1cc2sncc2[nH]1
| 194.259
| 53.577
| 2.2949
| 4
| 0
| 23
| 27.05
|
CNCC1OC2=NSC=C2NC1=O
|
CNCC1Oc2nscc2NC1=O
| false
|
CCCC1CC2CCCC2CC1C
|
O=C1COc2nscc2N1
| 199.235
| 49.0864
| 0.062
| 5
| 2
| 22
| 63.25
|
CNC1=NC=NC(C)S(=O)(=O)CO1
|
CNC1=NC=NC(C)S(=O)(=O)CO1
| true
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)CN=CN=COC1
| 205.239
| 49.3205
| -0.6614
| 6
| 1
| 24
| 80.12
|
CC(C)NC1=CSC2=C1NC=C2O
|
CC(C)Nc1csc2c(O)c[nH]c12
| false
|
CC(C)CC1CCC2C(C)CCC12
|
c1cc2sccc2[nH]1
| 196.275
| 56.5992
| 2.7553
| 3
| 3
| 25
| 48.05
|
NC(=S)N1C=NOC2OCC(=C)C12
|
C=C1COC2ON=CN(C(N)=S)C12
| false
|
CC(C)C1CCCC2CCC(C)C21
|
C=C1COC2ON=CNC12
| 199.235
| 50.8694
| -0.2134
| 4
| 1
| 22
| 60.08
|
CC(C#N)N1CCC(C#C)S1(=O)=O
|
C#CC1CCN(C(C)C#N)S1(=O)=O
| false
|
CCC(C)C1CCC(CC)C1(C)C
|
O=S1(=O)CCCN1
| 198.247
| 47.9388
| -0.06422
| 3
| 0
| 23
| 61.17
|
COC1(C)C(CN)=CC2=C1SN=N2
|
COC1(C)C(CN)=Cc2nnsc21
| false
|
CCC1CC2CCCC2C1(C)CC
|
C1=Cc2nnsc2C1
| 197.263
| 51.3014
| 0.7554
| 5
| 1
| 24
| 61.03
|
CCC1CC1S(=O)(=O)NC(C)=NC
|
CCC1CC1S(=O)(=O)NC(C)=NC
| true
|
CCC(C)CC(C)(C)C1CC1CC
|
C1CC1
| 204.295
| 53.2745
| 0.7525
| 3
| 1
| 29
| 58.53
|
OCCCCC1=CC2=C(C1)SN=N2
|
OCCCCC1=Cc2nnsc2C1
| false
|
CCCCCC1CC2CCCC2C1
|
C1=Cc2nnsc2C1
| 196.275
| 52.5268
| 1.6402
| 4
| 1
| 25
| 46.01
|
NN1C(=N)C2CCCC(O2)S1(=O)=O
|
N=C1C2CCCC(O2)S(=O)(=O)N1N
| false
|
CC1C2CCCC(C2)C(C)(C)C1C
|
N=C1NS(=O)(=O)C2CCCC1O2
| 205.239
| 45.1849
| -0.62203
| 5
| 2
| 24
| 96.48
|
CC1NC(=S)N(O)C2C=CC1C2=C
|
C=C1C2C=CC1N(O)C(=S)NC2C
| false
|
CC1CC(C)C2CCC(C1C)C2C
|
C=C1C2C=CC1NC(=S)NC2
| 196.275
| 54.3792
| 1.065
| 2
| 2
| 25
| 35.5
|
N=CN=C1NNCC2=C(O1)SC=C2
|
N=CN=C1NNCc2ccsc2O1
| false
|
CCCC1CCCC2CCCC2C1
|
N=C1NNCc2ccsc2O1
| 196.235
| 51.1411
| 0.69777
| 4
| 3
| 21
| 69.5
|
OC1C#CC#CC=CC2=NSC=C12
|
OC1C#CC#CC=Cc2nscc21
| false
|
CC1CCCCCCC2CCCC12
|
C1#CC=Cc2nscc2CC#C1
| 187.223
| 51.6598
| 1.2101
| 3
| 1
| 18
| 33.12
|
CC(C)(C#C)C(C#C)C1=NSC=C1
|
C#CC(c1ccsn1)C(C)(C)C#C
| false
|
CCC(C1CCCC1)C(C)(C)CC
|
c1cnsc1
| 189.283
| 56.302
| 2.5193
| 2
| 0
| 24
| 12.89
|
CN=C(N)C(O)C1(C)CS(=O)(=O)O1
|
CN=C(N)C(O)C1(C)CS(=O)(=O)O1
| true
|
CCC(C)C(C)C1(C)CC(C)(C)C1
|
O=S1(=O)CCO1
| 208.239
| 46.83
| -1.547
| 5
| 2
| 25
| 101.98
|
NCC1=C(CNC(=S)NO)CCC1
|
NCC1=C(CNC(=S)NO)CCC1
| true
|
CCC(C)CCC1CCCC1CC
|
C1=CCCC1
| 201.295
| 55.4543
| 0.2789
| 3
| 4
| 28
| 70.31
|
CCN=CN(CC(C)CN)C(N)=S
|
CCN=CN(CC(C)CN)C(N)=S
| true
|
CCCCC(CC(C)CC)C(C)C
| 202.327
| 60.7428
| 0.175
| 3
| 2
| 31
| 67.64
|
|
CCCC(C)NS(=O)(=O)C1CCC1
|
CCCC(C)NS(=O)(=O)C1CCC1
| true
|
CCCC(C)CC(C)(C)C1CCC1
|
C1CCC1
| 205.323
| 54.0645
| 1.6469
| 2
| 1
| 32
| 46.17
|
CC1=CC2CC(CC=CS1(=O)=O)O2
|
CC1=CC2CC(CC=CS1(=O)=O)O2
| true
|
CC1CC2CC(CCCC1(C)C)C2
|
O=S1(=O)C=CCC2CC(C=C1)O2
| 200.259
| 49.7118
| 1.3799
| 3
| 0
| 25
| 43.37
|
CCS(=O)(=O)C1=C2CC=CC2=NN1
|
CCS(=O)(=O)c1[nH]nc2c1CC=C2
| false
|
CCC(C)(C)C1CCC2CCCC21
|
C1=Cc2n[nH]cc2C1
| 198.247
| 49.0525
| 0.7726
| 3
| 1
| 23
| 62.82
|
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