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(N1SC(=O)C=C1)=C1CNN=C1
|
CC(=C1C=NNC1)n1ccc(=O)s1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
O=c1ccn(C=C2C=NNC2)s1
| 195.247
| 53.9637
| 0.7298
| 5
| 1
| 22
| 46.39
|
CC#CC1OC2=C(SN=C2)C1C#C
|
C#CC1c2sncc2OC1C#CC
| false
|
CCCC1CC2CCCC2C1CC
|
c1nsc2c1OCC2
| 189.239
| 51.554
| 1.6442
| 3
| 0
| 20
| 22.12
|
N=C1C=C2C(C#N)S(=O)(=O)CC2=N1
|
N#CC1C2=CC(=N)N=C2CS1(=O)=O
| false
|
CCC1C2CC(C)CC2CC1(C)C
|
N=C1C=C2CS(=O)(=O)CC2=N1
| 195.203
| 46.4325
| -0.33475
| 4
| 1
| 18
| 94.14
|
CNCC1(O)CC1NC(=S)NC=C
|
C=CNC(=S)NC1CC1(O)CNC
| false
|
CCCC(C)CC1CC1(C)CCC
|
C1CC1
| 201.295
| 56.3479
| -0.6832
| 3
| 4
| 28
| 56.32
|
CC=C1CS(=O)(=O)NC(C)(C)C1=O
|
CC=C1CS(=O)(=O)NC(C)(C)C1=O
| true
|
CCC1CC(C)(C)CC(C)(C)C1C
|
C=C1CS(=O)(=O)NCC1=O
| 203.263
| 49.7655
| 0.2134
| 3
| 1
| 26
| 63.24
|
CC1=C(C)C(Cl)=CC2=C(O)C=NN12
|
Cc1c(Cl)cc2c(O)cnn2c1C
| false
|
CC1CC2C(C)CCC2C(C)C1C
|
c1ccn2nccc2c1
| 196.637
| 51.3408
| 2.31014
| 3
| 1
| 22
| 37.53
|
CC1=C(Cl)C=NN1C1C2COCC12
|
Cc1c(Cl)cnn1C1C2COCC21
| false
|
CC1CCC(C2C3CCCC32)C1C
|
c1cnn(C2C3COCC32)c1
| 198.653
| 48.81
| 1.66222
| 3
| 0
| 24
| 27.05
|
C=C(CNNC=N)OS(=O)(=O)C#N
|
C=C(CNNC=N)OS(=O)(=O)C#N
| true
|
CCCCCC(C)CC(C)(C)CC
| 204.211
| 44.6799
| -0.97115
| 6
| 3
| 21
| 115.07
|
|
CCC(=CCC(C)=O)C1=NN=NS1
|
CCC(=CCC(C)=O)c1nnns1
| false
|
CCC(CCC(C)C)C1CCCC1
|
c1nnns1
| 197.263
| 51.27
| 1.7056
| 5
| 0
| 24
| 55.74
|
CCC1NC(=S)NC(CO)=C1C#N
|
CCC1NC(=S)NC(CO)=C1C#N
| true
|
CCC1CC(C)CC(CC)C1CC
|
S=C1NC=CCN1
| 197.263
| 52.6732
| 0.01268
| 3
| 3
| 24
| 68.08
|
CN1OCC(C)(C)C1=NS(C)(=O)=O
|
CN1OCC(C)(C)C1=NS(C)(=O)=O
| true
|
CC1CCC(C)(C)C1CC(C)(C)C
|
N=C1CCON1
| 206.267
| 49.7748
| 0.2477
| 3
| 0
| 27
| 58.97
|
CC1CCC2(CC2CS1(=O)=O)C=C
|
C=CC12CCC(C)S(=O)(=O)CC1C2
| false
|
CCC12CCC(C)C(C)(C)CC1C2
|
O=S1(=O)CCCC2CC2C1
| 200.303
| 53.2198
| 1.7758
| 2
| 0
| 29
| 34.14
|
CC#CC1(C)CC(=O)NOS1(=O)=O
|
CC#CC1(C)CC(=O)NOS1(=O)=O
| true
|
CCCC1(C)CC(C)CCC1(C)C
|
O=C1CCS(=O)(=O)ON1
| 203.219
| 44.6195
| -0.4503
| 4
| 1
| 22
| 72.47
|
CCC1NC2=C(SN=C2C1N)C#C
|
C#Cc1snc2c1NC(CC)C2N
| false
|
CCC1CC2C(CC)CCC2C1C
|
c1snc2c1NCC2
| 193.275
| 54.6791
| 1.3283
| 4
| 2
| 24
| 50.94
|
CC(C)OC1=C(C=CO)C(C)=CS1
|
Cc1csc(OC(C)C)c1C=CO
| false
|
CCCC1C(C)CCC1CC(C)C
|
c1ccsc1
| 198.287
| 56.4828
| 3.37242
| 3
| 1
| 27
| 29.46
|
OS(=O)(=O)CC1=NNC(C=O)C1=C
|
C=C1C(CS(=O)(=O)O)=NNC1C=O
| false
|
CCC1CCC(CC(C)(C)C)C1C
|
C=C1C=NNC1
| 204.207
| 45.9783
| -1.0429
| 5
| 2
| 21
| 95.83
|
NC=C1C(=CC(=O)S1(=O)=O)C1CC1
|
NC=C1C(C2CC2)=CC(=O)S1(=O)=O
| false
|
CCC1C(C2CC2)CC(C)C1(C)C
|
C=C1C(C2CC2)=CC(=O)S1(=O)=O
| 199.231
| 47.0042
| 0.0779
| 4
| 1
| 22
| 77.23
|
NC(=S)NC(C#N)C(=O)C#CC#C
|
C#CC#CC(=O)C(C#N)NC(N)=S
| false
|
CCCCC(C)C(CC)CC(C)C
| 191.215
| 50.9381
| -1.08252
| 3
| 2
| 18
| 78.91
|
|
CC1=CSC(S1)=NN1CCN=C1C
|
CC1=NCCN1N=c1scc(C)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C1=NCCN1N=c1sccs1
| 213.331
| 57.178
| 1.66772
| 5
| 0
| 24
| 27.96
|
C=C1CNCC2(C#C)C1CS2(=O)=O
|
C#CC12CNCC(=C)C1CS2(=O)=O
| false
|
CCC12CCCC(C)C1CC2(C)C
|
C=C1CNCC2C1CS2(=O)=O
| 197.259
| 50.8505
| -0.4376
| 3
| 1
| 24
| 46.17
|
CN1NC2CC2CC(=CN)S1(=O)=O
|
CN1NC2CC2CC(=CN)S1(=O)=O
| true
|
CCC1CC2CC2CC(C)C1(C)C
|
C=C1CC2CC2NNS1(=O)=O
| 203.267
| 48.6009
| -0.6551
| 4
| 2
| 26
| 75.43
|
CC(CN)=CC1=CC(=NS1)C(N)=O
|
CC(=Cc1cc(C(N)=O)ns1)CN
| false
|
CCC(C)CC1CCC(C(C)C)C1
|
c1cnsc1
| 197.263
| 53.3373
| 0.604
| 4
| 2
| 24
| 82
|
CC1=C(NC(=O)S1)C=C(C#N)C#N
|
Cc1sc(=O)[nH]c1C=C(C#N)C#N
| false
|
CCC(CC)CC1CC(C)CC1C
|
O=c1[nH]ccs1
| 191.215
| 48.8797
| 1.17538
| 4
| 1
| 18
| 80.44
|
CC1=CC(C)(N)C2=C(O1)SC(=O)O2
|
CC1=CC(C)(N)c2oc(=O)sc2O1
| false
|
CC1CC2CC(C)CC(C)(C)C2C1
|
O=c1oc2c(s1)OC=CC2
| 199.231
| 48.7794
| 1.1714
| 5
| 1
| 22
| 65.46
|
COCC1(C)N2C(=S)N(N)CC12C
|
COCC1(C)N2C(=S)N(N)CC21C
| false
|
CCCC1(C)C2C(C)C(C)CC21C
|
S=C1NCC2CN12
| 201.295
| 54.0164
| -0.06
| 3
| 1
| 28
| 41.5
|
CN=CN(C=CS(O)(=O)=O)N1CC1
|
CN=CN(C=CS(=O)(=O)O)N1CC1
| false
|
CCCC(CCC(C)(C)C)C1CC1
|
C1CN1
| 205.239
| 48.5166
| -0.4639
| 4
| 1
| 24
| 72.98
|
CC(CS(O)(=O)=O)NCC(=O)NN
|
CC(CS(=O)(=O)O)NCC(=O)NN
| false
|
CCC(C)CCC(C)CC(C)(C)C
| 211.243
| 46.2104
| -2.1578
| 5
| 4
| 26
| 121.52
|
|
CC1(C)NNC(=N)C2=C1SC=C2O
|
CC1(C)NNC(=N)c2c(O)csc21
| false
|
CC1CCC2C1C(C)CCC2(C)C
|
N=C1NNCc2sccc21
| 197.263
| 52.1099
| 1.12197
| 4
| 4
| 24
| 68.14
|
NC(=N)N1C(=C)OC2=C1SC=C2Cl
|
C=C1Oc2c(Cl)csc2N1C(=N)N
| false
|
CC(C)C1C(C)CC2C(C)CCC21
|
C=C1Nc2sccc2O1
| 215.665
| 53.4901
| 1.96497
| 3
| 2
| 19
| 62.34
|
CC12CC3C(C1)S(=O)(=O)C(C)(C)N23
|
CC12CC3C(C1)S(=O)(=O)C(C)(C)N32
| false
|
CC12CC3C(C1)C(C)(C)C(C)(C)C32
|
O=S1(=O)CN2C3CC2C1C3
| 201.291
| 50.0528
| 0.7562
| 3
| 0
| 28
| 37.38
|
OC1C(CC=O)CN(N=C)S1(=O)=O
|
C=NN1CC(CC=O)C(O)S1(=O)=O
| false
|
CCCC1CC(CC)C(C)(C)C1C
|
O=S1(=O)CCCN1
| 206.223
| 45.3526
| -1.229
| 5
| 1
| 23
| 87.04
|
CCC1C2=C(NNC1=N)C(C)=NS2
|
CCC1C(=N)NNc2c(C)nsc21
| false
|
CCC1C(C)CCC2C(C)CCC12
|
N=C1Cc2sncc2NN1
| 196.279
| 54.3681
| 1.85249
| 4
| 3
| 25
| 60.8
|
CN(C)C(=O)C1OS(=O)(=O)C1(C)N
|
CN(C)C(=O)C1OS(=O)(=O)C1(C)N
| true
|
CC(C)C(C)C1CC(C)(C)C1(C)C
|
O=S1(=O)CCO1
| 208.239
| 45.0792
| -1.5219
| 5
| 1
| 25
| 89.7
|
CC1=CS(=O)(=O)C(N1)=NC1(C)CC1
|
CC1=CS(=O)(=O)C(=NC2(C)CC2)N1
| false
|
CC1CC(CC2(C)CC2)C(C)(C)C1
|
O=S1(=O)C=CNC1=NC1CC1
| 200.263
| 50.8865
| 0.7742
| 3
| 1
| 25
| 58.53
|
CC(C)N(CCOC=C)S(N)(=O)=O
|
C=COCCN(C(C)C)S(N)(=O)=O
| false
|
CCCCCC(C(C)C)C(C)(C)C
| 208.283
| 51.0982
| 0.0604
| 3
| 1
| 29
| 72.63
|
|
CC1(C)CC2=C(N=CS2)N(O)C=N1
|
CC1(C)Cc2scnc2N(O)C=N1
| false
|
CC1CCC(C)(C)CC2CCCC12
|
C1=NCCc2scnc2N1
| 197.263
| 52.6545
| 1.7017
| 5
| 1
| 24
| 48.72
|
CON=CCC1C=C(C)CS1(=O)=O
|
CON=CCC1C=C(C)CS1(=O)=O
| true
|
CCCCCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CC1
| 203.263
| 51.4498
| 0.752
| 4
| 0
| 26
| 55.73
|
CNC(=O)C#CCC1=CN=C(C)S1
|
CNC(=O)C#CCc1cnc(C)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
c1cscn1
| 194.259
| 52.3977
| 0.74342
| 3
| 1
| 23
| 41.99
|
O=CN1C2=CSC1=NOCCCO2
|
O=CN1C2=CSC1=NOCCCO2
| true
|
CCC1C2CCCCCCC1CC2
|
C1=C2NC(=NOCCCO2)S1
| 200.219
| 47.533
| 0.6984
| 5
| 0
| 21
| 51.13
|
S=C1NC2C3NC4C(C23)C4(N1)C#N
|
N#CC12NC(=S)NC3C4NC1C2C34
| false
|
CCC12CC(C)CC3C4CC1C2C34
|
S=C1NC2C3NC4C(N1)C4C23
| 192.247
| 48.6931
| -1.30492
| 3
| 3
| 21
| 59.88
|
C=C1CNN=C(C1)OC1=CSN=C1
|
C=C1CNN=C(Oc2cnsc2)C1
| false
|
CC1CCCC(CC2CCCC2)C1
|
C=C1CNN=C(Oc2cnsc2)C1
| 195.247
| 51.9367
| 1.3849
| 5
| 1
| 22
| 46.51
|
OC1C2OCC3NC3CC2S1(=O)=O
|
O=S1(=O)C(O)C2OCC3NC3CC21
| false
|
CC1C2CCC3CC3CC2C1(C)C
|
O=S1(=O)CC2OCC3NC3CC21
| 205.235
| 43.7833
| -1.7689
| 5
| 2
| 24
| 85.54
|
CCNC1=CC2=C(C)SC=C2C=C1
|
CCNc1ccc2csc(C)c2c1
| false
|
CCCC1CCC2CCC(C)C2C1
|
c1ccc2cscc2c1
| 191.299
| 60.7257
| 3.64152
| 2
| 1
| 26
| 12.03
|
CC1(C)CCCONC(=S)NN=C1
|
CC1(C)C=NNC(=S)NOCCC1
| false
|
CC1CCCCCC(C)(C)CCC1
|
S=C1NN=CCCCCON1
| 201.295
| 56.3284
| 1.1879
| 3
| 2
| 28
| 45.65
|
CC12CCCC=C1CS(=O)(=O)NC2
|
CC12CCCC=C1CS(=O)(=O)NC2
| true
|
CC1(C)CCC2(C)CCCCC2C1
|
O=S1(=O)CC2=CCCCC2CN1
| 201.291
| 51.8305
| 1.036
| 2
| 1
| 28
| 46.17
|
CC1(O)C=CC2CC1S(=O)(=O)CN2
|
CC1(O)C=CC2CC1S(=O)(=O)CN2
| true
|
CC1(C)CCC2CCC(C)(C)C1C2
|
O=S1(=O)CNC2C=CCC1C2
| 203.263
| 48.8793
| -0.59
| 4
| 2
| 26
| 66.4
|
COC1=CCC2C(N)C1NS2(=O)=O
|
COC1=CCC2C(N)C1NS2(=O)=O
| true
|
CCC1CCC2C(C)C1CC2(C)C
|
O=S1(=O)NC2C=CCC1C2
| 204.251
| 47.3159
| -1.0821
| 4
| 2
| 25
| 81.42
|
NC1CC(=CC1O)N1SC(=O)C=C1
|
NC1CC(n2ccc(=O)s2)=CC1O
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
O=c1ccn(C2=CCCC2)s1
| 198.247
| 51.4512
| -0.1574
| 5
| 2
| 23
| 68.25
|
ONS(=O)(=O)N(O)C1C2CC=CC12
|
O=S(=O)(NO)N(O)C1C2C=CCC21
| false
|
CCC(C)(C)C(C)C1C2CCCC21
|
C1=CC2CC2C1
| 206.223
| 41.9925
| -0.5243
| 4
| 3
| 23
| 89.87
|
OC1CNC(=S)NC2(CC2)C2NC12
|
OC1CNC(=S)NC2(CC2)C2NC12
| true
|
CC1CCC(C)C2CC2C2(CC2)C1
|
S=C1NCCC2NC2C2(CC2)N1
| 199.279
| 52.4199
| -1.302
| 3
| 4
| 26
| 66.23
|
CC1C(COC=O)CNC(=S)N1O
|
CC1C(COC=O)CNC(=S)N1O
| true
|
CCCCC1CCC(C)C(C)C1C
|
S=C1NCCCN1
| 204.251
| 49.1942
| -0.2566
| 4
| 2
| 25
| 61.8
|
NC1CCC(N2CC2)C2=NSN=C12
|
NC1CCC(N2CC2)c2nsnc21
| false
|
CC1CCC(C2CC2)C2CCCC12
|
C1Cc2nsnc2C(N2CC2)C1
| 196.279
| 50.3854
| 0.6884
| 5
| 1
| 25
| 54.81
|
CC1CC1(CS(=O)(=O)CC#N)C#N
|
CC1CC1(C#N)CS(=O)(=O)CC#N
| false
|
CCCC(C)(C)CC1(CC)CC1C
|
C1CC1
| 198.247
| 46.0938
| 0.47456
| 4
| 0
| 23
| 81.72
|
CC1CC2(O)C(CS2(=O)=O)(O1)C#N
|
CC1CC2(O)C(C#N)(CS2(=O)=O)O1
| false
|
CCC12CC(C)CC1(C)C(C)(C)C2
|
O=S1(=O)CC2OCCC21
| 203.219
| 42.2446
| -0.82542
| 5
| 1
| 22
| 87.39
|
OC1CCC(=O)C2=C(C=CS2)C=C1
|
O=C1CCC(O)C=Cc2ccsc21
| false
|
CC1CCC(C)C2CCCC2CC1
|
O=C1CCCC=Cc2ccsc21
| 194.255
| 52.9243
| 2.0987
| 3
| 1
| 23
| 37.3
|
COC1COC2OC1C(=C)S2(=O)=O
|
C=C1C2OC(OCC2OC)S1(=O)=O
| false
|
CCC1CCC2CC1C(C)C2(C)C
|
C=C1C2CCOC(O2)S1(=O)=O
| 206.219
| 43.4698
| -0.3575
| 5
| 0
| 23
| 61.83
|
CN1CC2(CC2S(=O)(=O)C=O)N=C1
|
CN1C=NC2(CC2S(=O)(=O)C=O)C1
| false
|
CCC(C)(C)C1CC12CCC(C)C2
|
C1=NC2(CC2)CN1
| 202.235
| 47.9283
| -0.9238
| 5
| 0
| 23
| 66.81
|
CCC1CCC2(COS2(=O)=O)N1C
|
CCC1CCC2(COS2(=O)=O)N1C
| true
|
CCC1CCC2(CCC2(C)C)C1C
|
O=S1(=O)OCC12CCCN2
| 205.279
| 48.6788
| 0.5469
| 4
| 0
| 28
| 46.61
|
C=C1CC2C3CC1(C#N)S(=O)(=O)C23
|
C=C1CC2C3CC1(C#N)S(=O)(=O)C23
| true
|
CCC12CC3C(CC1C)C3C2(C)C
|
C=C1CC2C3CC1S(=O)(=O)C23
| 195.243
| 46.4058
| 0.64178
| 3
| 0
| 22
| 57.93
|
CC1OS(=O)(=O)NC(=C)OC(C)=C1
|
C=C1NS(=O)(=O)OC(C)C=C(C)O1
| false
|
CC1CC(C)CC(C)(C)CC(C)C1
|
C=C1NS(=O)(=O)OCC=CO1
| 205.235
| 46.5845
| 0.6311
| 4
| 1
| 24
| 64.63
|
CC(=C)C1C(C=O)C2NC2S1(=O)=O
|
C=C(C)C1C(C=O)C2NC2S1(=O)=O
| false
|
CCC1C2CC2C(C)(C)C1C(C)C
|
O=S1(=O)CCC2NC21
| 201.247
| 47.7875
| -0.5275
| 4
| 1
| 24
| 73.15
|
C=COC1CNCCNC(=S)NO1
|
C=COC1CNCCNC(=S)NO1
| true
|
CCCC1CCCCCC(C)CC1
|
S=C1NCCNCCON1
| 203.267
| 52.7611
| -0.5285
| 4
| 3
| 26
| 54.55
|
CC(=N)NNC1=CSC=C1CCN
|
CC(=N)NNc1cscc1CCN
| false
|
CCCC1CCCC1CCC(C)C
|
c1ccsc1
| 198.295
| 57.2365
| 1.16297
| 4
| 4
| 27
| 73.93
|
CCN1CC(=CC1=N)C1=CN=NS1
|
CCN1CC(c2cnns2)=CC1=N
| false
|
CCC1CC(C2CCCC2)CC1C
|
N=C1C=C(c2cnns2)CN1
| 194.263
| 52.8597
| 1.23427
| 4
| 1
| 23
| 52.87
|
CC1CC2=C3N=CS(=O)(=O)C3=CN12
|
CC1Cc2c3c(cn21)S(=O)(=O)C=N3
| false
|
CC1CC2C1CC1C2CCC1(C)C
|
O=S1(=O)C=Nc2c1cn1c2CC1
| 196.231
| 48.1848
| 1.0523
| 4
| 0
| 21
| 51.43
|
ClC1=C2CN=C(C=C)N2C(=O)C=C1
|
C=CC1=NCc2c(Cl)ccc(=O)n21
| false
|
CCC1CCC2C(C)CCC(C)C12
|
O=c1cccc2n1C=NC2
| 194.621
| 52.446
| 1.4479
| 3
| 0
| 20
| 34.36
|
CC#CC1CN1CC1=NSC=C1O
|
CC#CC1CN1Cc1nscc1O
| false
|
CCCC1CC1CC1CCCC1C
|
c1cc(CN2CC2)ns1
| 194.259
| 51.4268
| 1.0562
| 4
| 1
| 23
| 36.13
|
C=C1CC(CCS1(=O)=O)(C#N)C#N
|
C=C1CC(C#N)(C#N)CCS1(=O)=O
| false
|
CCC1(CC)CCC(C)(C)C(C)C1
|
C=C1CCCCS1(=O)=O
| 196.231
| 45.8198
| 0.74226
| 4
| 0
| 21
| 81.72
|
CN=C1CNC(C)(CO)S(=O)(=O)N1
|
CN=C1CNC(C)(CO)S(=O)(=O)N1
| true
|
CCC1CCC(C)(CC)C(C)(C)C1
|
N=C1CNCS(=O)(=O)N1
| 207.255
| 48.908
| -1.7542
| 5
| 3
| 26
| 90.79
|
CC(CC#C)C1=C(O)C(C)=C(C)S1
|
C#CCC(C)c1sc(C)c(C)c1O
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
c1ccsc1
| 194.299
| 57.3228
| 3.19734
| 2
| 1
| 27
| 20.23
|
N=C1SN=C2OCCC(=NN12)C#C
|
C#CC1=Nn2c(nsc2=N)OCC1
| false
|
CCC1CCCC2CCC(C)C2C1
|
N=c1snc2n1N=CCCO2
| 194.219
| 47.7367
| 0.04387
| 6
| 1
| 19
| 63.26
|
CN1CC(=CCS1(=O)=O)N(N)C=O
|
CN1CC(N(N)C=O)=CCS1(=O)=O
| false
|
CCC(C)C1CCC(C)(C)C(C)C1
|
O=S1(=O)CC=CCN1
| 205.239
| 46.5902
| -1.5224
| 4
| 1
| 24
| 83.71
|
CC(CC(C)=C)C1=C(N)C(Cl)=CS1
|
C=C(C)CC(C)c1scc(Cl)c1N
| false
|
CC(C)CC(C)C1CCC(C)C1C
|
c1ccsc1
| 215.749
| 61.5874
| 4.0534
| 2
| 1
| 27
| 26.02
|
CN=C1SC(=N)N(OCC#C)N1C
|
C#CCOn1c(=N)sc(=NC)n1C
| false
|
CCCCC1C(C)CC(CC)C1C
|
N=c1[nH][nH]c(=N)s1
| 198.251
| 48.9017
| -1.04013
| 6
| 1
| 23
| 55.3
|
NN1C(=S)NC2=COC3CC=CC123
|
NN1C(=S)NC2=COC3CC=CC231
| false
|
CC1CC2CCC3CCCC32C1C
|
S=C1NC2=COC3CC=CC23N1
| 195.247
| 51.2041
| -0.0109
| 3
| 2
| 22
| 50.52
|
CNC1(C)CC2=CSC(CC#C)=C12
|
C#CCc1scc2c1C(C)(NC)C2
| false
|
CCCC1CCC2CC(C)(CC)C12
|
c1scc2c1CC2
| 191.299
| 56.9717
| 1.9145
| 2
| 1
| 26
| 12.03
|
NN(C=CC1C2CCCN12)C(N)=S
|
NC(=S)N(N)C=CC1C2CCCN12
| false
|
CC(C)C(C)CCC1C2CCCC21
|
C1CC2CN2C1
| 198.295
| 55.4678
| -0.234
| 3
| 2
| 27
| 58.29
|
CN1CC2=C(NCCC1=N)C=NS2
|
CN1Cc2sncc2NCCC1=N
| false
|
CC1CCCC2CCCC2CC1C
|
N=C1CCNc2cnsc2CN1
| 196.279
| 54.4144
| 1.36777
| 4
| 2
| 25
| 52.01
|
CN(C)C(=N)COCC1=NC=CS1
|
CN(C)C(=N)COCc1nccs1
| false
|
CC(C)C(C)CCCC1CCCC1
|
c1cscn1
| 199.279
| 53.1837
| 1.19857
| 4
| 1
| 26
| 49.21
|
CNC1(C)CNN=CS(=O)(=O)C1O
|
CNC1(C)CNN=CS(=O)(=O)C1O
| true
|
CCC1(C)CCCCC(C)(C)C1C
|
O=S1(=O)C=NNCCC1
| 207.255
| 48.886
| -1.7558
| 6
| 3
| 26
| 90.79
|
CC(O)S(=O)(=O)C12CCC1NN=C2
|
CC(O)S(=O)(=O)C12C=NNC1CC2
| false
|
CC(C)C(C)(C)C12CCCC1CC2
|
C1=NNC2CCC12
| 204.251
| 47.9813
| -0.7703
| 5
| 2
| 25
| 78.76
|
CC1(C)N2CC3(CN3)CC2S1(=O)=O
|
CC1(C)N2CC3(CN3)CC2S1(=O)=O
| true
|
CC1(C)C2CC3(CC3)CC2C1(C)C
|
O=S1(=O)CN2CC3(CN3)CC21
| 202.279
| 48.8435
| -0.4753
| 4
| 1
| 27
| 59.32
|
NC1CC1C1=C(SC(N1)=NO)C=C
|
C=Cc1sc(=NO)[nH]c1C1CC1N
| false
|
CCC1CC(CC)C(C2CC2C)C1
|
N=c1[nH]c(C2CC2)cs1
| 197.263
| 51.4436
| 0.8237
| 4
| 3
| 24
| 74.4
|
CC1=C(O)C2=C(CON1)C(Cl)=CN2
|
CC1=C(O)c2[nH]cc(Cl)c2CON1
| false
|
CC1CCCC2C(C)CCC2C1C
|
C1=Cc2[nH]ccc2CON1
| 200.625
| 48.9502
| 1.9494
| 3
| 3
| 22
| 57.28
|
CC(C)CC1=C(Cl)C(=N)N(O)N=N1
|
CC(C)Cc1nnn(O)c(=N)c1Cl
| false
|
CC(C)CC1CCC(C)C(C)C1C
|
N=c1ccnn[nH]1
| 202.645
| 46.6132
| 0.84677
| 5
| 2
| 24
| 74.79
|
CC(N)=C(CC#C)S(=O)(=O)C1CO1
|
C#CCC(=C(C)N)S(=O)(=O)C1CO1
| false
|
CCCC(C(C)C)C(C)(C)C1CC1
|
C1CO1
| 201.247
| 48.9972
| -0.029
| 4
| 1
| 24
| 72.69
|
CC1(COCC1C(N)=O)NC(N)=S
|
CC1(NC(N)=S)COCC1C(N)=O
| false
|
CC(C)CC1(C)CCCC1C(C)C
|
C1CCOC1
| 203.267
| 51.8295
| -1.29
| 3
| 3
| 26
| 90.37
|
CC1=C(SN=C1)N1CC=CCN=C1
|
Cc1cnsc1N1C=NCC=CC1
| false
|
CC1CCCC1C1CCCCCC1
|
C1=CCN(c2ccns2)C=NC1
| 193.275
| 56.696
| 1.85602
| 4
| 0
| 24
| 28.49
|
ClC1=CC=C(C=C1Cl)C(=C)CC#C
|
C#CCC(=C)c1ccc(Cl)c(Cl)c1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
c1ccccc1
| 211.091
| 58.946
| 4.0299
| 0
| 0
| 21
| 0
|
CC=CC1=NN(C)S(=O)(=O)CON1
|
CC=CC1=NN(C)S(=O)(=O)CON1
| true
|
CCCC1CCCC(C)(C)C(C)C1
|
O=S1(=O)CONC=NN1
| 205.239
| 48.0195
| -0.3701
| 5
| 1
| 24
| 71
|
OCS(=O)(=O)C1CC2(O)CC2C1=O
|
O=C1C2CC2(O)CC1S(=O)(=O)CO
| false
|
CCC(C)(C)C1CC2(C)CC2C1C
|
O=C1CCC2CC12
| 206.219
| 42.4744
| -1.5566
| 5
| 2
| 23
| 91.67
|
CC1=CC=COC(C)=CNC(=S)N1
|
CC1=CC=COC(C)=CNC(=S)N1
| true
|
CC1CCCCC(C)CC(C)CC1
|
S=C1NC=CC=COC=CN1
| 196.275
| 56.6084
| 1.7595
| 2
| 2
| 25
| 33.29
|
CC1CN2OC=C(Cl)C2=NN=C1C
|
CC1=NN=C2C(Cl)=CON2CC1C
| false
|
CC1CCC2C(C)CCC2CC1C
|
C1=CC2=NN=CCCN2O1
| 199.641
| 51.435
| 1.7379
| 4
| 0
| 23
| 37.19
|
CC1C2C3C(CN12)OCCS3(=O)=O
|
CC1C2C3C(CN12)OCCS3(=O)=O
| true
|
CC1C2CC3CCCC(C)(C)C3C12
|
O=S1(=O)CCOC2CN3CC3C21
| 203.263
| 47.2708
| -0.7451
| 4
| 0
| 26
| 46.38
|
O=S1(=O)CCC2=C1C(OC=C2)C#N
|
N#CC1OC=CC2=C1S(=O)(=O)CC2
| false
|
CCC1CCCC2CCC(C)(C)C12
|
O=S1(=O)CCC2=C1COC=C2
| 197.215
| 45.0558
| 0.49508
| 4
| 0
| 20
| 67.16
|
CC1(ONS(N)(=O)=O)C2CC1C=C2
|
CC1(ONS(N)(=O)=O)C2C=CC1C2
| false
|
CC(C)(C)CCC1(C)C2CCC1C2
|
C1=CC2CC1C2
| 204.251
| 46.4699
| -0.3243
| 3
| 2
| 25
| 81.42
|
CC1C2C=NNC2CC=CS1(=O)=O
|
CC1C2C=NNC2CC=CS1(=O)=O
| true
|
CC1C2CCCC2CCCC1(C)C
|
O=S1(=O)C=CCC2NN=CC2C1
| 200.263
| 51.0445
| 0.2809
| 4
| 1
| 25
| 58.53
|
COC1C2CC=C(CC12)S(O)(=O)=O
|
COC1C2CC=C(S(=O)(=O)O)CC21
| false
|
CCC1C2CCC(C(C)(C)C)CC12
|
C1=CCC2CC2C1
| 204.247
| 46.6426
| 0.8129
| 3
| 1
| 25
| 63.6
|
C=CC12CS(=O)(=O)C1(COC2)C#N
|
C=CC12COCC1(C#N)S(=O)(=O)C2
| false
|
CCC12CCCC1(CC)C(C)(C)C2
|
O=S1(=O)CC2COCC21
| 199.231
| 45.5798
| -0.12022
| 4
| 0
| 22
| 67.16
|
CCC1=C2SC(=O)SN2C(=C1)C#N
|
CCc1cc(C#N)n2sc(=O)sc12
| false
|
CCC1CC(CC)C2CC(C)CC12
|
O=c1sc2cccn2s1
| 210.283
| 53.514
| 1.85658
| 5
| 0
| 19
| 45.27
|
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