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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCS(=O)(=O)NCC(O)CN
|
NCCCS(=O)(=O)NCC(O)CN
| true
|
CCCCC(C)(C)CCC(C)CC
| 211.287
| 50.5221
| -2.4258
| 5
| 4
| 30
| 118.44
|
|
CC1=C(SN=N1)C#CC(CO)C#N
|
Cc1nnsc1C#CC(C#N)CO
| false
|
CCC(CC)CCC1CCCC1C
|
c1csnn1
| 193.231
| 47.7128
| 0.3301
| 5
| 1
| 20
| 69.8
|
CC#CC12CC(C)(N=CN1)S2(=O)=O
|
CC#CC12CC(C)(N=CN1)S2(=O)=O
| true
|
CCCC12CCCC(C)(C1)C2(C)C
|
O=S1(=O)C2CC1NC=N2
| 198.247
| 49.7505
| -0.1278
| 4
| 1
| 23
| 58.53
|
CC1CC2(CN)C1C=CNS2(=O)=O
|
CC1CC2(CN)C1C=CNS2(=O)=O
| true
|
CCC12CC(C)C1CCCC2(C)C
|
O=S1(=O)NC=CC2CCC21
| 202.279
| 50.2519
| -0.2134
| 3
| 2
| 27
| 72.19
|
N=CN=C1N(SC2=C1CCO2)C=N
|
N=CN=c1c2c(sn1C=N)OCC2
| false
|
CCCC1C(CC)CC2CCCC21
|
N=c1[nH]sc2c1CCO2
| 196.235
| 50.0364
| 0.44744
| 5
| 2
| 21
| 74.22
|
CCS(=O)(=O)C12OC3CC1NCC23
|
CCS(=O)(=O)C12OC3CC1NCC32
| false
|
CCC(C)(C)C12CC3CC1CCC32
|
C1C2NCC3C1OC23
| 203.263
| 46.9625
| -0.4921
| 4
| 1
| 26
| 55.4
|
OC12CC3C4C1CC4S(=O)(=O)C3C2
|
O=S1(=O)C2CC3(O)CC2C2C3CC21
| false
|
CC12CC3C4C1CC4C(C)(C)C3C2
|
O=S1(=O)C2CC3CC2C2C3CC21
| 200.259
| 45.7666
| -0.0572
| 3
| 1
| 25
| 54.37
|
CC(N)C=CC1=C(C)SN=C1C=C
|
C=Cc1nsc(C)c1C=CC(C)N
| false
|
CCC1CCC(C)C1CCC(C)C
|
c1cnsc1
| 194.303
| 59.6254
| 2.45492
| 3
| 1
| 27
| 38.91
|
ClC1=CC(C=O)=NC2=C1NC(=O)S2
|
O=Cc1cc(Cl)c2[nH]c(=O)sc2n1
| false
|
CCC1CC(C)C2CC(C)CC2C1
|
O=c1[nH]c2cccnc2s1
| 214.633
| 50.6382
| 1.4505
| 4
| 1
| 16
| 62.82
|
CN1C2C1S(=O)(=O)ON=CC2CO
|
CN1C2C(CO)C=NOS(=O)(=O)C21
| false
|
CCC1CCCC(C)(C)C2C(C)C12
|
O=S1(=O)ON=CCC2NC21
| 206.223
| 44.4116
| -1.4192
| 6
| 1
| 23
| 78.97
|
NC(C1=CN=CS1)C1=C(N)C=CO1
|
Nc1ccoc1C(N)c1cncs1
| false
|
CC1CCCC1C(C)C1CCCC1
|
c1coc(Cc2cncs2)c1
| 195.247
| 51.2648
| 1.3664
| 5
| 2
| 22
| 78.07
|
C=CC1=NN=C(S1)C(=O)CN1CC1
|
C=Cc1nnc(C(=O)CN2CC2)s1
| false
|
CCC1CCC(C(C)CC2CC2)C1
|
O=C(CN1CC1)c1nncs1
| 195.247
| 50.7705
| 0.6794
| 5
| 0
| 22
| 45.86
|
OCCC(=O)CCC1=C(Cl)C=NN1
|
O=C(CCO)CCc1[nH]ncc1Cl
| false
|
CCCC(C)CCC1CCCC1C
|
c1cn[nH]c1
| 202.641
| 48.6285
| 0.9472
| 3
| 2
| 24
| 65.98
|
[O-][N+](=O)C1=NC(C=C)=C(OC=C)S1
|
C=COc1sc([N+](=O)[O-])nc1C=C
| false
|
CCCC1CC(C(C)C)CC1CC
|
c1cscn1
| 198.203
| 49.6844
| 2.2166
| 5
| 0
| 19
| 65.26
|
CCC1OCCC1(C)C1=CSN=N1
|
CCC1OCCC1(C)c1csnn1
| false
|
CCC1CCCC1(C)C1CCCC1
|
c1snnc1C1CCOC1
| 198.291
| 51.909
| 1.9947
| 4
| 0
| 27
| 35.01
|
CNN1C(=S)NCC1=CC1(C)CN1
|
CNN1C(=S)NCC1=CC1(C)CN1
| true
|
CCC1C(C)CCC1CC1(C)CC1
|
S=C1NCC(=CC2CN2)N1
| 198.295
| 55.9901
| -0.4433
| 3
| 3
| 27
| 49.24
|
O=S1(=O)C2C3CNC4CCC(C14)N23
|
O=S1(=O)C2C3CCC2N2C(CN3)C21
| false
|
CC1(C)C2C3CCC2C2C(CC3)C21
|
O=S1(=O)C2C3CCC2N2C(CN3)C21
| 200.263
| 46.9355
| -1.0721
| 4
| 1
| 25
| 49.18
|
CNC1=CC(=CN1)N1CS(=O)(=O)C1
|
CNc1cc(N2CS(=O)(=O)C2)c[nH]1
| false
|
CCC1CCC(C2CC(C)(C)C2)C1
|
O=S1(=O)CN(c2cc[nH]c2)C1
| 201.251
| 51.4722
| 0.2062
| 4
| 2
| 24
| 65.2
|
COCCC1CS(=O)(=O)C1CC#C
|
C#CCC1C(CCOC)CS1(=O)=O
| false
|
CCCCC1CC(C)(C)C1CCC
|
O=S1(=O)CCC1
| 202.275
| 51.0078
| 0.4594
| 3
| 0
| 27
| 43.37
|
CC1CN=C(C2CO2)N(C1)C(N)=S
|
CC1CN=C(C2CO2)N(C(N)=S)C1
| false
|
CC1CCC(C2CC2)C(C(C)C)C1
|
C1CN=C(C2CO2)NC1
| 199.279
| 54.6974
| -0.021
| 3
| 1
| 26
| 54.15
|
NC(=S)NCC1CON(C=C)C=N1
|
C=CN1C=NC(CNC(N)=S)CO1
| false
|
CCC1CCC(CCC(C)C)CC1
|
C1=NCCON1
| 200.267
| 55.0561
| -0.3928
| 4
| 2
| 25
| 62.88
|
CCN1CC(C1)S(=O)(=O)NN1CC1
|
CCN1CC(S(=O)(=O)NN2CC2)C1
| false
|
CCC1CC(C(C)(C)CC2CC2)C1
|
O=S(=O)(NN1CC1)C1CNC1
| 205.283
| 49.5305
| -1.1595
| 4
| 1
| 28
| 52.42
|
CCC1N2CCCC3C2C3S1(=O)=O
|
CCC1N2CCCC3C2C3S1(=O)=O
| true
|
CCC1C2CCCC3C2C3C1(C)C
|
O=S1(=O)CN2CCCC3C2C31
| 201.291
| 50.0048
| 0.6137
| 3
| 0
| 28
| 37.38
|
OCC1=C2C(NNC22COC2)=NS1
|
OCc1snc2c1C1(COC1)NN2
| false
|
CCC1CCC2CCC3(CCC3)C12
|
c1snc2c1C1(COC1)NN2
| 199.235
| 47.2922
| -0.209
| 6
| 3
| 22
| 66.41
|
NC1CCC1CC(O)C1=CN=NS1
|
NC1CCC1CC(O)c1cnns1
| false
|
CC(CC1CCC1C)C1CCCC1
|
c1nnsc1CCC1CCC1
| 199.279
| 50.1852
| 0.6989
| 5
| 2
| 26
| 72.03
|
NCC1=C2C=CN(OC2=CS1)C=N
|
N=CN1C=Cc2c(csc2CN)O1
| false
|
CCC1CCC2C(CC)CCC2C1
|
C1=Cc2cscc2ON1
| 195.247
| 52.4951
| 1.39397
| 4
| 2
| 22
| 62.34
|
CC1(NC2CS(=O)(=O)COC12)C#N
|
CC1(C#N)NC2CS(=O)(=O)COC21
| false
|
CCC1(C)CC2CC(C)(C)CCC21
|
O=S1(=O)COC2CNC2C1
| 202.235
| 44.4685
| -0.98842
| 5
| 1
| 23
| 79.19
|
CC1CC1C1N=C2SC=CN2C1=O
|
CC1CC1C1N=C2SC=CN2C1=O
| true
|
CC1CC1C1CC2CCCC2C1C
|
O=C1C(C2CC2)N=C2SC=CN12
| 194.259
| 52.071
| 1.4272
| 3
| 0
| 23
| 32.67
|
CN1NCC2CC(C1=O)S(=O)(=O)N2
|
CN1NCC2CC(C1=O)S(=O)(=O)N2
| true
|
CC1CCC2CC(C1C)C(C)(C)C2
|
O=C1NNCC2CC1S(=O)(=O)N2
| 205.239
| 45.0212
| -1.9767
| 4
| 2
| 24
| 78.51
|
ON=C1OCC2(CN12)S(=O)(=O)C=C
|
C=CS(=O)(=O)C12COC(=NO)N1C2
| false
|
CCC1CCC2(C(C)(C)CC)CC12
|
N=C1OCC2CN12
| 204.207
| 43.7273
| -0.668
| 5
| 1
| 21
| 78.97
|
N=C1SNC(C#C)=C1C(C#N)C#N
|
C#Cc1[nH]sc(=N)c1C(C#N)C#N
| false
|
CCC(CC)C1C(C)CCC1CC
|
N=c1cc[nH]s1
| 188.215
| 46.4264
| 0.66773
| 4
| 2
| 17
| 87.22
|
NC(=S)NC1(C#C)C2ONC(=O)C12
|
C#CC1(NC(N)=S)C2ONC(=O)C21
| false
|
CCC1(CC(C)C)C2CCC(C)C21
|
O=C1NOC2CC12
| 197.219
| 47.9908
| -1.7486
| 3
| 3
| 20
| 76.38
|
CC1CC2N(C1)CC1=C2OC=C1Cl
|
CC1CC2c3occ(Cl)c3CN2C1
| false
|
CC1CC2CC3C(C)CCC3C2C1
|
c1cc2c(o1)C1CCCN1C2
| 197.665
| 50.65
| 2.8295
| 2
| 0
| 25
| 16.38
|
CCC12CC3=CSN=C3C(N1)C2N
|
CCC12Cc3csnc3C(N1)C2N
| false
|
CCC12CC3CCCC3C(C1)C2C
|
c1snc2c1CC1CC2N1
| 195.291
| 52.6921
| 0.8196
| 4
| 2
| 26
| 50.94
|
CC12C=CC(O)C(NS1(=O)=O)C2=C
|
C=C1C2NS(=O)(=O)C1(C)C=CC2O
| false
|
CC1CCC2(C)C(C)C1CC2(C)C
|
C=C1C2CC=CC1S(=O)(=O)N2
| 201.247
| 48.5353
| -0.4664
| 3
| 2
| 24
| 66.4
|
CC1OS(=O)(=O)C2CCC(=O)C12C
|
CC1OS(=O)(=O)C2CCC(=O)C12C
| true
|
CC1CCC2C(C)(C)CC(C)C12C
|
O=C1CCC2C1COS2(=O)=O
| 204.247
| 45.6028
| 0.4727
| 4
| 0
| 25
| 60.44
|
CC(=C)C12CN1C=CS(=O)(=O)C2=C
|
C=C(C)C12CN1C=CS(=O)(=O)C2=C
| false
|
CC(C)C12CC1CCC(C)(C)C2C
|
C=C1C2CN2C=CS1(=O)=O
| 197.259
| 51.4508
| 1.0302
| 3
| 0
| 24
| 37.15
|
C=C1C=COC1=CN1SC(=O)C=C1
|
C=c1ccoc1=Cn1ccc(=O)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C=c1ccoc1=Cn1ccc(=O)s1
| 193.227
| 51.922
| 0.1994
| 4
| 0
| 20
| 35.14
|
ON1C=CC2=C1SC1=C2NCCC1
|
On1ccc2c3c(sc21)CCCN3
| false
|
CC1CCC2C1CC1CCCCC12
|
c1cc2c3c(sc2[nH]1)CCCN3
| 194.259
| 53.8102
| 2.2982
| 4
| 2
| 23
| 37.19
|
CC1=CNC2=C(Cl)C(O)=C(O)N=C12
|
Cc1c[nH]c2c(Cl)c(O)c(O)nc12
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
c1cnc2cc[nH]c2c1
| 198.609
| 49.1703
| 1.93592
| 3
| 3
| 20
| 69.14
|
CN(C)C(=S)N1CCC(=NO)C1=N
|
CN(C)C(=S)N1CCC(=NO)C1=N
| true
|
CCC1CCC(C(C)C(C)C)C1C
|
N=C1CCNC1=N
| 200.267
| 54.5562
| 0.34607
| 4
| 2
| 25
| 62.92
|
C=C1CC(=C)C23CC12COS3(=O)=O
|
C=C1CC(=C)C23CC12COS3(=O)=O
| true
|
CC1CC(C)C23CC12CCC3(C)C
|
C=C1CC(=C)C23CC12COS3(=O)=O
| 198.243
| 47.5498
| 0.9914
| 3
| 0
| 23
| 43.37
|
OCC1=NSC2=C1C=CC1CCC21
|
OCc1nsc2c1C=CC1CCC21
| false
|
CCC1CCC2C1CCC1CCC12
|
C1=CC2CCC2c2sncc21
| 193.271
| 52.5358
| 2.1558
| 3
| 1
| 24
| 33.12
|
NN1C=CC2C3C=CC2C3S1(=O)=O
|
NN1C=CC2C3C=CC2C3S1(=O)=O
| true
|
CC1CCC2C3CCC2C3C1(C)C
|
O=S1(=O)NC=CC2C3C=CC2C31
| 198.247
| 47.4842
| -0.1802
| 3
| 1
| 23
| 63.4
|
COCC1=CSN(C=CCO)C1=O
|
COCc1csn(C=CCO)c1=O
| false
|
CCCCC1CCC(CCC)C1C
|
O=c1ccs[nH]1
| 201.247
| 51.7078
| 0.5192
| 5
| 1
| 24
| 51.46
|
CC1NC2CC3=C(C12)C(C=O)=CS3
|
CC1NC2Cc3scc(C=O)c3C12
| false
|
CCC1CCC2CC3CC(C)C3C12
|
c1cc2c(s1)CC1NCC21
| 193.271
| 52.5372
| 1.5606
| 3
| 1
| 24
| 29.1
|
NC1=C2OC3C=NOC3OC2=CS1
|
Nc1scc2c1OC1C=NOC1O2
| false
|
CC1CCC2CC3CCCC3CC12
|
C1=NOC2Oc3cscc3OC12
| 198.203
| 47.1404
| 0.8122
| 6
| 1
| 19
| 66.07
|
CN1OS(=O)(=O)NC(C)(C)CC1=O
|
CN1OS(=O)(=O)NC(C)(C)CC1=O
| true
|
CC1CC(C)(C)CC(C)(C)CC1C
|
O=C1CCNS(=O)(=O)ON1
| 208.239
| 44.6065
| -0.6069
| 4
| 1
| 25
| 75.71
|
CCC12CS(=O)(=O)N(N)C=CC1O2
|
CCC12CS(=O)(=O)N(N)C=CC1O2
| true
|
CCC12CC1CCC(C)C(C)(C)C2
|
O=S1(=O)CC2OC2C=CN1
| 204.251
| 46.8482
| -0.4332
| 4
| 1
| 25
| 75.93
|
CC1CC2N1N=C(CC=C)S2(=O)=O
|
C=CCC1=NN2C(C)CC2S1(=O)=O
| false
|
CCCC1CC2C(C)CC2C1(C)C
|
O=S1(=O)C=NN2CCC21
| 200.263
| 50.8748
| 0.7247
| 4
| 0
| 25
| 49.74
|
C1N=C2SN(NC3=CC1=CS3)C=N2
|
C1=NC2=NCc3csc(c3)NN1S2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=NC2=NCc3csc(c3)NN1S2
| 210.287
| 57.0027
| 1.9367
| 6
| 1
| 19
| 39.99
|
CCN1SC(C=C)=C(C)C1=NC=N
|
C=Cc1sn(CC)c(=NC=N)c1C
| false
|
CCCC1C(CC)CC(CC)C1C
|
N=c1ccs[nH]1
| 195.291
| 57.1577
| 2.02869
| 3
| 1
| 26
| 41.14
|
CCN1C(=N)ON=C1CS(O)(=O)=O
|
CCn1c(CS(=O)(=O)O)noc1=N
| false
|
CCC1C(C)CCC1CC(C)(C)C
|
N=c1[nH]cno1
| 207.211
| 41.2743
| -0.63673
| 6
| 2
| 22
| 109.18
|
CCC1=CN=C2NS(=O)(=O)OCC12
|
CCC1=CN=C2NS(=O)(=O)OCC12
| true
|
CCC1CCC2CC(C)(C)CCC12
|
O=S1(=O)NC2=NC=CC2CO1
| 202.235
| 47.3065
| 0.1732
| 4
| 1
| 23
| 67.76
|
CC1N(C=N)C1(C)S(=O)(=O)C1CC1
|
CC1N(C=N)C1(C)S(=O)(=O)C1CC1
| true
|
CCC1C(C)C1(C)C(C)(C)C1CC1
|
O=S(=O)(C1CC1)C1CN1
| 202.279
| 50.4315
| 0.59097
| 3
| 1
| 27
| 61
|
CCC1=C(SC2=C1CCC2=C)C=C
|
C=Cc1sc2c(c1CC)CCC2=C
| false
|
CCC1CC2C(C)CCC2C1CC
|
C=C1CCc2ccsc21
| 190.311
| 61.143
| 3.9129
| 1
| 0
| 27
| 0
|
CN1C2CCOC2C1S(=O)(=O)NN
|
CN1C2CCOC2C1S(=O)(=O)NN
| true
|
CCC(C)(C)C1C(C)C2CCCC21
|
C1CC2NCC2O1
| 207.255
| 45.9389
| -1.7915
| 5
| 2
| 26
| 84.66
|
CCCNC1C(C)C2=C(C)SN=C12
|
CCCNC1c2nsc(C)c2C1C
| false
|
CCCCC1C(C)C2C(C)CCC12
|
c1snc2c1CC2
| 196.319
| 56.3007
| 2.60932
| 3
| 1
| 29
| 24.92
|
OC(CN1C=NC=C(Cl)C1=N)C#C
|
C#CC(O)Cn1cncc(Cl)c1=N
| false
|
CCC(C)CC1CCCC(C)C1C
|
N=c1ccnc[nH]1
| 197.625
| 47.9315
| 0.01007
| 4
| 2
| 21
| 61.9
|
N=C1CC(=N)N(C=N1)C1=CSC=C1
|
N=C1CC(=N)N(c2ccsc2)C=N1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
N=C1CC(=N)N(c2ccsc2)C=N1
| 192.247
| 55.3604
| 1.94104
| 3
| 2
| 21
| 63.3
|
CC=CC1CC1C1NC(=S)NC=C1
|
CC=CC1CC1C1C=CNC(=S)N1
| false
|
CCCC1CC1C1CCCC(C)C1
|
S=C1NC=CC(C2CC2)N1
| 194.303
| 58.2084
| 1.5586
| 1
| 2
| 27
| 24.06
|
CC1OC2=CC=COCC2S1(=O)=O
|
CC1OC2=CC=COCC2S1(=O)=O
| true
|
CC1CC2CCCCCC2C1(C)C
|
O=S1(=O)COC2=CC=COCC21
| 202.231
| 46.4298
| 0.5738
| 4
| 0
| 23
| 52.6
|
NN1C=C(N)C=C1OC1=CC=CS1
|
Nc1cc(Oc2cccs2)n(N)c1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
c1c[nH]c(Oc2cccs2)c1
| 195.247
| 53.3878
| 1.6379
| 5
| 2
| 22
| 66.2
|
S=C1NN=CN=C2C=C(ON12)C#C
|
C#CC1=CC2=NC=NNC(=S)N2O1
| false
|
CCC1CC2CCCCC(C)C2C1
|
S=C1NN=CN=C2C=CON12
| 192.203
| 51.5007
| -0.0194
| 4
| 1
| 17
| 49.22
|
CC1NS(=O)(=O)C2CC2(C)C2OC12
|
CC1NS(=O)(=O)C2CC2(C)C2OC12
| true
|
CC1CC(C)(C)C2CC2(C)C2CC12
|
O=S1(=O)NCC2OC2C2CC21
| 203.263
| 46.6905
| -0.1461
| 3
| 1
| 26
| 58.7
|
CNCC1=NSC2=C1N(O)C(C)=N2
|
CNCc1nsc2nc(C)n(O)c12
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1nc2sncc2[nH]1
| 198.251
| 50.0902
| 0.75792
| 6
| 2
| 23
| 62.97
|
CCN=CN(O)C1=C(CN)C=NS1
|
CCN=CN(O)c1sncc1CN
| false
|
CCCCC(C)C1CCCC1CC
|
c1cnsc1
| 200.267
| 53.3039
| 0.8456
| 5
| 2
| 25
| 74.74
|
CC1OC(=O)N(C(N)=S)C(=C)C1=O
|
C=C1C(=O)C(C)OC(=O)N1C(N)=S
| false
|
CC(C)C1C(C)CC(C)C(C)C1C
|
C=C1NC(=O)OCC1=O
| 200.219
| 48.7144
| 0.1535
| 4
| 1
| 21
| 72.63
|
ClC1=CN2NCCC(CC#N)C2=C1
|
N#CCC1CCNn2cc(Cl)cc21
| false
|
CCCC1CCCC2CC(C)CC12
|
c1cc2n(c1)NCCC2
| 195.653
| 51.2577
| 2.08598
| 3
| 1
| 23
| 40.75
|
CC1CN1C1CC(C)=C(C)S1(=O)=O
|
CC1=C(C)S(=O)(=O)C(N2CC2C)C1
| false
|
CC1CC1C1CC(C)C(C)C1(C)C
|
O=S1(=O)C=CCC1N1CC1
| 201.291
| 51.8668
| 1.129
| 3
| 0
| 28
| 37.15
|
CC(C)C1=C(C=NN)N(C)SC1=O
|
CC(C)c1c(C=NN)n(C)sc1=O
| false
|
CCCC1C(C)CC(C)C1C(C)C
|
O=c1cc[nH]s1
| 199.279
| 55.4304
| 0.8628
| 5
| 1
| 26
| 60.38
|
CNC1C2CN(CS(=O)(=O)N2)C1C
|
CNC1C2CN(CS(=O)(=O)N2)C1C
| true
|
CCC1C2CC(CC(C)(C)C2)C1C
|
O=S1(=O)CN2CCC(C2)N1
| 205.283
| 49.7262
| -1.4624
| 4
| 2
| 28
| 61.44
|
CCC1=C2SN=CN2N(C)C1=NO
|
CCc1c(=NO)n(C)n2cnsc12
| false
|
CCC1C(C)C2CCCC2C1CC
|
N=c1cc2sncn2[nH]1
| 198.251
| 48.7675
| 0.5866
| 6
| 1
| 23
| 54.82
|
CCN(C1C(N)C1C=C)C(=S)NO
|
C=CC1C(N)C1N(CC)C(=S)NO
| false
|
CCC(C)C(CC)C1C(C)C1CC
|
C1CC1
| 201.295
| 55.3506
| 0.0837
| 3
| 3
| 28
| 61.52
|
CCN=C1C=C(CO)SN1C(N)=N
|
CCN=c1cc(CO)sn1C(=N)N
| false
|
CCCC1CC(CC)CC1C(C)C
|
N=c1ccs[nH]1
| 200.267
| 51.6479
| -0.29593
| 5
| 3
| 25
| 87.39
|
CC(C)=C1COC2=NSC(=NO)N12
|
CC(C)=C1COc2nsc(=NO)n21
| false
|
CCC1CCC2CCC(C(C)C)C12
|
C=C1COc2nsc(=N)n21
| 199.235
| 47.5125
| 0.8778
| 6
| 1
| 22
| 59.64
|
NC(=N)C1CC(C1)OS(=O)(=O)C=C
|
C=CS(=O)(=O)OC1CC(C(=N)N)C1
| false
|
CCC(C)(C)CC1CC(C(C)C)C1
|
C1CCC1
| 204.251
| 48.6279
| 0.19087
| 4
| 2
| 25
| 93.24
|
CN1CC2=CCN(C)CCN2C1=S
|
CN1CC=C2CN(C)C(=S)N2CC1
| false
|
CC1CCC2CC(C)C(C)C2CC1
|
S=C1NCC2=CCNCCN12
| 197.307
| 57.514
| 0.348
| 2
| 0
| 28
| 9.72
|
C=CC(=NC1=CSC=C1)N1CCC1
|
C=CC(=Nc1ccsc1)N1CCC1
| false
|
CCC(CC1CCCC1)C1CCC1
|
C(=Nc1ccsc1)N1CCC1
| 192.287
| 57.801
| 2.6698
| 2
| 0
| 25
| 15.6
|
NCC1=CN2SC(C#C)=C(Cl)C2=C1
|
C#Cc1sn2cc(CN)cc2c1Cl
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2ccsn2c1
| 210.689
| 56.1104
| 2.0942
| 3
| 1
| 20
| 30.43
|
CN(C)C(=S)NC(=C)C=CC(C)=C
|
C=C(C)C=CC(=C)NC(=S)N(C)C
| false
|
CC(C)CCC(C)CC(C)C(C)C
| 196.319
| 62.5147
| 2.0685
| 1
| 1
| 29
| 15.27
|
|
NN=CC1C2OC=CN(C12)C(N)=S
|
NN=CC1C2OC=CN(C(N)=S)C12
| false
|
CCCC1C2CCCC(C(C)C)C12
|
C1=COC2CC2N1
| 198.251
| 52.5948
| -0.6551
| 4
| 2
| 23
| 76.87
|
NCC1OC(C=C)C(NC(N)=S)=C1
|
C=CC1OC(CN)C=C1NC(N)=S
| false
|
CCC1CC(CC)C(CC(C)C)C1
|
C1=CCOC1
| 199.279
| 55.9165
| -0.3844
| 3
| 3
| 26
| 73.3
|
CCCC1=CC(Cl)=C(O1)C(O)C#N
|
CCCc1cc(Cl)c(C(O)C#N)o1
| false
|
CCCC1CC(C)C(C(C)CC)C1
|
c1ccoc1
| 199.637
| 48.2858
| 2.44248
| 3
| 1
| 23
| 57.16
|
CN1C2CC1C1C2C(=C)OS1(=O)=O
|
C=C1OS(=O)(=O)C2C1C1CC2N1C
| false
|
CC1CC(C)(C)C2C3CC(C3C)C12
|
C=C1OS(=O)(=O)C2C3CC(N3)C12
| 201.247
| 46.3788
| -0.0688
| 4
| 0
| 24
| 46.61
|
OC1CCCC=CC2=CSC1=C2Cl
|
OC1CCCC=Cc2csc1c2Cl
| false
|
CC1CCCCCC2CCC1C2C
|
C1=Cc2csc(c2)CCCC1
| 214.717
| 57.1738
| 3.632
| 2
| 1
| 24
| 20.23
|
CCC(CC(C=O)C#N)NC(N)=S
|
CCC(CC(C#N)C=O)NC(N)=S
| false
|
CCC(CC)CC(CC)CC(C)C
| 199.279
| 53.7841
| 0.32698
| 3
| 2
| 26
| 78.91
|
|
CC1C2CC(CC3=NN=NS3)C1N2
|
CC1C2CC(Cc3nnns3)C1N2
| false
|
CC1C2CC(CC3CCCC3)C1C2
|
C(c1nnns1)C1CC2CC1N2
| 196.279
| 49.3907
| 0.472
| 5
| 1
| 25
| 50.7
|
C=CC1=NSC2=C1OCCCC2=O
|
C=Cc1nsc2c1OCCCC2=O
| false
|
CCC1CCC2C(C)CCCCC12
|
O=C1CCCOc2cnsc21
| 195.243
| 51.2645
| 2.1414
| 4
| 0
| 22
| 39.19
|
COC=C1C2CC2C2=C1C(=O)SN2
|
COC=C1c2c([nH]sc2=O)C2CC12
| false
|
CCCC1C2CC2C2CCC(C)C12
|
C=C1c2c([nH]sc2=O)C2CC12
| 195.243
| 50.7737
| 1.5408
| 3
| 1
| 22
| 42.09
|
CC1CC2C(OC2S(C)(=O)=O)C1=C
|
C=C1C(C)CC2C1OC2S(C)(=O)=O
| false
|
CC1CC2C(CC2C(C)(C)C)C1C
|
C=C1CCC2COC12
| 202.275
| 49.9158
| 0.9681
| 3
| 0
| 27
| 43.37
|
C=CC#CC1NS(=O)(=O)C1CC=O
|
C=CC#CC1NS(=O)(=O)C1CC=O
| true
|
CCCCC1CC(C)(C)C1CCC
|
O=S1(=O)CCN1
| 199.231
| 48.2855
| -0.565
| 3
| 1
| 22
| 63.24
|
CC=C1C=COC1OC1=CC=NS1
|
CC=C1C=COC1Oc1ccns1
| false
|
CCC1CCCC1CC1CCCC1
|
C=C1C=COC1Oc1ccns1
| 195.243
| 50.512
| 2.3382
| 4
| 0
| 22
| 31.35
|
C=C1OC=CC11CNC2=C1N=NS2
|
C=C1OC=CC12CNc1snnc12
| false
|
CC1CCCC12CCC1CCCC12
|
C=C1OC=CC12CNc1snnc12
| 193.231
| 49.4417
| 1.259
| 5
| 1
| 20
| 47.04
|
CC1=CS(=O)(=O)C2CC1(O)C=CO2
|
CC1=CS(=O)(=O)C2CC1(O)C=CO2
| true
|
CC1CC(C)(C)C2CCCC1(C)C2
|
O=S1(=O)C=CC2C=COC1C2
| 202.231
| 46.2566
| 0.3098
| 4
| 1
| 23
| 63.6
|
NCC(=C)C1=COC=C1NC(N)=S
|
C=C(CN)c1cocc1NC(N)=S
| false
|
CCC(C)C1CCCC1CC(C)C
|
c1ccoc1
| 197.263
| 57.2045
| 0.907
| 3
| 3
| 24
| 77.21
|
COC=CC(C)C1=NS(=O)(=O)C=N1
|
COC=CC(C)C1=NS(=O)(=O)C=N1
| true
|
CCCCC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 202.235
| 50.1598
| 0.5528
| 4
| 0
| 23
| 68.09
|
COC1C=CCNC2=C1SC(C)=C2
|
COC1C=CCNc2cc(C)sc21
| false
|
CCC1CCCCC2CC(C)CC12
|
C1=CCc2sccc2NC1
| 195.287
| 56.4357
| 2.72572
| 3
| 1
| 26
| 21.26
|
CC1C2CCC3=C(C=NS3)C(=N)N12
|
CC1C2CCc3sncc3C(=N)N12
| false
|
CC1C2CCCC2CCC2C(C)C12
|
N=C1c2cnsc2CCC2CN12
| 193.275
| 52.3527
| 1.48737
| 3
| 1
| 24
| 39.75
|
CN1SC2=NN=CON=CCC1=C2
|
CN1SC2=NN=CON=CCC1=C2
| true
|
CC1CC2CCCCCCCC1C2
|
C1=NN=C2C=C(CC=NO1)NS2
| 196.235
| 53.558
| 1.2118
| 6
| 0
| 21
| 49.55
|
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