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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N#CCCC1CN1NC1=NSN=C1
|
N#CCCC1CN1Nc1cnsn1
| false
|
CCCCC1CC1CC1CCCC1
|
c1nsnc1NN1CC1
| 195.251
| 48.8727
| 0.85298
| 6
| 1
| 22
| 64.61
|
NN1C2=C(CC(O)C2)CONC1=S
|
NN1C(=S)NOCC2=C1CC(O)C2
| false
|
CC1CC2CCCC(C)C(C)C2C1
|
S=C1NOCC2=C(CCC2)N1
| 201.251
| 49.9789
| -0.6094
| 4
| 3
| 24
| 70.75
|
COS(=O)(=O)C(C)(C#C)C1CCN1
|
C#CC(C)(C1CCN1)S(=O)(=O)OC
| false
|
CCC(C)(C)C(C)(CC)C1CCC1
|
C1CNC1
| 203.263
| 49.5745
| -0.2836
| 4
| 1
| 26
| 55.4
|
N=C1NN2C=C3N=CSC3=C2C1=O
|
N=C1Nn2cc3ncsc3c2C1=O
| false
|
CC1CC2CC3CCCC3C2C1C
|
N=C1Nn2cc3ncsc3c2C1=O
| 192.203
| 49.0279
| 0.81487
| 5
| 2
| 17
| 70.77
|
CC1CC11NNC(=O)N(C)S1(=O)=O
|
CC1CC12NNC(=O)N(C)S2(=O)=O
| false
|
CC1CCC2(CC2C)C(C)(C)C1C
|
O=C1NNC2(CC2)S(=O)(=O)N1
| 205.239
| 44.8622
| -0.7881
| 4
| 2
| 24
| 78.51
|
CS(=O)(=O)N(O)C=C1CC(=C)C=C1
|
C=C1C=CC(=CN(O)S(C)(=O)=O)C1
| false
|
CC1CCC(CC(C)C(C)(C)C)C1
|
C=C1C=CC(=C)C1
| 201.247
| 49.4493
| 1.0372
| 3
| 1
| 24
| 57.61
|
CS(=O)(=O)N1CC=CC2NC2C1=N
|
CS(=O)(=O)N1CC=CC2NC2C1=N
| true
|
CC1C2CC2CCCC1C(C)(C)C
|
N=C1NCC=CC2NC12
| 201.251
| 49.1282
| -0.86453
| 4
| 2
| 24
| 83.17
|
CC#CC(COC=O)N(N)C(N)=S
|
CC#CC(COC=O)N(N)C(N)=S
| true
|
CCCCC(CCC)C(C)C(C)C
| 201.251
| 52.0658
| -1.0294
| 4
| 2
| 24
| 81.58
|
|
CCC12COC(C1)C1CC1S2(=O)=O
|
CCC12COC(C1)C1CC1S2(=O)=O
| true
|
CCC12CCC(C1)C1CC1C2(C)C
|
O=S1(=O)C2COC(C2)C2CC21
| 202.275
| 48.1938
| 0.741
| 3
| 0
| 27
| 43.37
|
CCC1=CC2(CCC2)CS(=O)(=O)N1
|
CCC1=CC2(CCC2)CS(=O)(=O)N1
| true
|
CCC1CC(C)(C)CC2(CCC2)C1
|
O=S1(=O)CC2(C=CN1)CCC2
| 201.291
| 51.5805
| 1.3836
| 2
| 1
| 28
| 46.17
|
OCCC1=CC(=O)SN1CC=NO
|
O=c1cc(CCO)n(CC=NO)s1
| false
|
CCCCC1CC(C)CC1CCC
|
O=c1cc[nH]s1
| 202.235
| 49.6473
| -0.0954
| 6
| 2
| 23
| 74.82
|
O=S1(=O)CC23CNCC2=CC2C3C12
|
O=S1(=O)CC23CNCC2=CC2C3C21
| false
|
CC1(C)CC23CCCC2CC2C1C23
|
O=S1(=O)CC23CNCC2=CC2C3C21
| 197.259
| 47.9405
| -0.441
| 3
| 1
| 24
| 46.17
|
CC1NCC(=C)C1C#CS(O)(=O)=O
|
C=C1CNC(C)C1C#CS(=O)(=O)O
| false
|
CC1CCC(C)C1CCC(C)(C)C
|
C=C1CCNC1
| 201.247
| 49.4193
| -0.0008
| 3
| 2
| 24
| 66.4
|
C=CC1=C2SC(NCC#CC#C2)=N1
|
C=Cc1nc2sc1C#CC#CCN2
| false
|
CCC1CC2CCCCCCC1C2
|
C1#CCNc2ncc(s2)C#C1
| 186.239
| 55.3487
| 1.5665
| 3
| 1
| 19
| 24.92
|
OCC1C2C1S(=O)(=O)OC2=CC#N
|
N#CC=C1OS(=O)(=O)C2C(CO)C12
| false
|
CCCC1CC(C)(C)C2C(CC)C12
|
C=C1OS(=O)(=O)C2CC12
| 201.203
| 41.5546
| -0.63922
| 5
| 1
| 20
| 87.39
|
NC1=CC(N)=C(CC#N)C(N)=C1Cl
|
N#CCc1c(N)cc(N)c(Cl)c1N
| false
|
CCCC1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 196.641
| 54.0062
| 1.15268
| 4
| 3
| 22
| 101.85
|
CN1SN=C(OCCCC#C)C1=O
|
C#CCCCOc1nsn(C)c1=O
| false
|
CCCCCCC1CCC(C)C1C
|
O=c1cns[nH]1
| 198.247
| 50.917
| 0.634
| 5
| 0
| 23
| 44.12
|
COC=CC1C=CC2C1N2C(N)=S
|
COC=CC1C=CC2C1N2C(N)=S
| true
|
CCCCC1CCC2C(C(C)C)C12
|
C1=CC2NC2C1
| 196.275
| 54.9794
| 0.6289
| 2
| 1
| 25
| 38.26
|
CC(=O)N1OCS(=O)(=O)C1(C)C#C
|
C#CC1(C)N(C(C)=O)OCS1(=O)=O
| false
|
CCC1(C)C(C(C)C)CCC1(C)C
|
O=S1(=O)CNOC1
| 203.219
| 44.6298
| -0.4982
| 4
| 0
| 22
| 63.68
|
CC1(CNC(=S)NNCCN1)C#N
|
CC1(C#N)CNC(=S)NNCCN1
| false
|
CCC1(C)CCCCCC(C)CC1
|
S=C1NCCNCCNN1
| 199.283
| 53.7598
| -1.15942
| 4
| 4
| 26
| 71.91
|
CCOC1=C(Cl)C(=CN1)C(O)C=C
|
C=CC(O)c1c[nH]c(OCC)c1Cl
| false
|
CCCC1CCC(C(C)CC)C1C
|
c1cc[nH]c1
| 201.653
| 52.1285
| 2.2862
| 2
| 2
| 25
| 45.25
|
CN(N)C(=S)N(C=C)N1CC1(C)C
|
C=CN(C(=S)N(C)N)N1CC1(C)C
| false
|
CCC(C(C)C(C)C)C1CC1(C)C
|
C1CN1
| 200.311
| 57.3694
| 0.5315
| 3
| 1
| 29
| 35.51
|
CN(O)S(=O)(=O)N(C)CC=CC#N
|
CN(O)S(=O)(=O)N(C)CC=CC#N
| true
|
CCCCCC(C)C(C)(C)C(C)C
| 205.239
| 45.8523
| -0.43622
| 4
| 1
| 24
| 84.64
|
|
ON1SC2=C(CCC(=C2)C#N)C1=O
|
N#CC1=Cc2sn(O)c(=O)c2CC1
| false
|
CCC1CCC2C(C1)CC(C)C2C
|
O=c1[nH]sc2c1CCC=C2
| 194.215
| 47.6745
| 1.00028
| 5
| 1
| 19
| 66.02
|
CC(CC(O)S(=O)(=O)C1CC1)C#N
|
CC(C#N)CC(O)S(=O)(=O)C1CC1
| false
|
CCC(C)CC(C)C(C)(C)C1CC1
|
C1CC1
| 203.263
| 47.3426
| 0.43178
| 4
| 1
| 26
| 78.16
|
CCC1=CN=C(CCOC)C=C1Cl
|
CCc1cnc(CCOC)cc1Cl
| false
|
CCCCC1CCC(CC)C(C)C1
|
c1ccncc1
| 199.681
| 54.205
| 2.4863
| 2
| 0
| 27
| 22.12
|
NC(C#C)C(N)C1=C(N)C=C(N)S1
|
C#CC(N)C(N)c1sc(N)cc1N
| false
|
CCC(C)C(C)C1CC(C)CC1C
|
c1ccsc1
| 196.279
| 56.8806
| -0.1272
| 5
| 4
| 25
| 104.08
|
CN(C)C12CC1C1=CSN=C1C2O
|
CN(C)C12CC1c1csnc1C2O
| false
|
CC(C)C12CC1C1CCCC1C2C
|
c1snc2c1C1CC1C2
| 196.275
| 50.8498
| 0.9778
| 4
| 1
| 25
| 36.36
|
CC1CNN2SC(=N)N=C2C1(C)O
|
CC1CNn2sc(=N)nc2C1(C)O
| false
|
CC1CC2CCC(C)C(C)(C)C2C1
|
N=c1nc2n(s1)NCCC2
| 200.267
| 48.9212
| -0.17523
| 6
| 3
| 25
| 73.93
|
CC1OC2=C(N)SC(NCC#C1)=C2
|
CC1C#CCNc2cc(c(N)s2)O1
| false
|
CC1CCCCC2CC(C)C(C1)C2
|
C1#CCOc2csc(c2)NC1
| 194.259
| 55.0871
| 1.5265
| 4
| 2
| 23
| 47.28
|
CN=C1NCC(C)S(=O)(=O)C1C=O
|
CN=C1NCC(C)S(=O)(=O)C1C=O
| true
|
CCC1CCC(C)C(C)(C)C1CC
|
N=C1CS(=O)(=O)CCN1
| 204.251
| 49.5955
| -1.0113
| 4
| 1
| 25
| 75.6
|
O=CC1=C2OC(CC#C)=NC2=NS1
|
C#CCc1nc2nsc(C=O)c2o1
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1nc2nscc2o1
| 192.199
| 47.6055
| 1.2725
| 5
| 0
| 17
| 55.99
|
O=CC=C1CCCCNS(=O)(=O)N1
|
O=CC=C1CCCCNS(=O)(=O)N1
| true
|
CCCC1CCCCCC(C)(C)C1
|
C=C1CCCCNS(=O)(=O)N1
| 204.251
| 48.0562
| -0.3229
| 3
| 2
| 25
| 75.27
|
OC1C=CCC2(O)C1=COS2(=O)=O
|
O=S1(=O)OC=C2C(O)C=CCC21O
| false
|
CC1CCCC2(C)C1CCC2(C)C
|
O=S1(=O)OC=C2CC=CCC21
| 204.203
| 42.8014
| -0.7603
| 5
| 2
| 21
| 83.83
|
ON=C1C(NC(=S)N1C=C)C1CN1
|
C=CN1C(=S)NC(C2CN2)C1=NO
| false
|
CCC1C(C)CC(C2CC2)C1CC
|
N=C1NC(=S)NC1C1CN1
| 198.251
| 52.5699
| -0.5519
| 4
| 3
| 23
| 69.8
|
CNS(=O)(=O)C(=C)C1=NC(N)=CS1
|
C=C(c1nc(N)cs1)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
c1cscn1
| 219.291
| 53.5399
| 0.2452
| 5
| 2
| 22
| 85.08
|
CCCC1OCC2=C1C(Cl)=C(N)S2
|
CCCC1OCc2sc(N)c(Cl)c21
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1cc2c(s1)COC2
| 217.721
| 56.1794
| 3.3551
| 3
| 1
| 25
| 35.25
|
CNC1C2C(NC(=S)NC12C)C=O
|
CNC1C2C(C=O)NC(=S)NC12C
| false
|
CCC1CC(C)CC2(C)C(CC)C12
|
S=C1NCC2CC2N1
| 199.279
| 53.4641
| -0.9919
| 3
| 3
| 26
| 53.16
|
COC(C)=CC=C(C=C)S(O)(=O)=O
|
C=CC(=CC=C(C)OC)S(=O)(=O)O
| false
|
CCC(C)CCC(CC)C(C)(C)C
| 204.247
| 50.5946
| 1.4943
| 3
| 1
| 25
| 63.6
|
|
CNC1=C2N(OCC=C2C)C=C1Cl
|
CNc1c(Cl)cn2c1C(C)=CCO2
| false
|
CCC1C(C)CC2CCCC(C)C21
|
C1=Cc2cccn2OC1
| 198.653
| 54.0867
| 2.0287
| 3
| 1
| 24
| 26.19
|
CC1CC2=NNC(=S)NNC2CO1
|
CC1CC2=NNC(=S)NNC2CO1
| true
|
CC1CCC2CCC(C)CC2CC1
|
S=C1NN=C2CCOCC2NN1
| 200.267
| 53.2591
| -0.4979
| 4
| 3
| 25
| 57.68
|
NCC=C1CN(N=CCO1)C(N)=S
|
NCC=C1CN(C(N)=S)N=CCO1
| false
|
CCCC1CCCCC(C(C)C)C1
|
C=C1CNN=CCO1
| 200.267
| 55.0728
| -0.6094
| 4
| 2
| 25
| 76.87
|
OCC(C=CO)=C1C=CNS1(=O)=O
|
O=S1(=O)NC=CC1=C(C=CO)CO
| false
|
CCCC(CC)C1CCCC1(C)C
|
C=C1C=CNS1(=O)=O
| 203.219
| 47.0761
| -0.2488
| 4
| 3
| 22
| 86.63
|
CC1=CSN=C1N(OCCN)C=N
|
Cc1csnc1N(C=N)OCCN
| false
|
CCCCC(CC)C1CCCC1C
|
c1cnsc1
| 200.267
| 53.1201
| 0.75529
| 5
| 2
| 25
| 75.23
|
CC(C#CC1=CC=CS1)C(C)=NO
|
CC(=NO)C(C)C#Cc1cccs1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1ccsc1
| 193.271
| 55.2565
| 2.5858
| 3
| 1
| 24
| 32.59
|
CN(CC=CNC=N)C1=NSC=C1
|
CN(CC=CNC=N)c1ccsn1
| false
|
CCCCCCC(C)C1CCCC1
|
c1cnsc1
| 196.279
| 56.4434
| 1.28967
| 4
| 2
| 25
| 52.01
|
CC1=C2SC3=C(C4CN4C3)N2C=N1
|
Cc1ncn2c3c(sc12)CN1CC31
| false
|
CC1CCC2C1CC1CC3CC3C12
|
c1ncn2c3c(sc12)CN1CC31
| 191.259
| 50.957
| 1.57452
| 4
| 0
| 22
| 20.31
|
ClC1=CN(C=C1)N1CCCS1(=O)=O
|
O=S1(=O)CCCN1n1ccc(Cl)c1
| false
|
CC1CCC(C2CCCC2(C)C)C1
|
O=S1(=O)CCCN1n1cccc1
| 220.681
| 50.9298
| 0.813
| 3
| 0
| 22
| 42.31
|
CC(C)C1=CC2=C(N1)OC(S2)=NO
|
CC(C)c1cc2sc(=NO)oc2[nH]1
| false
|
CCC1CC2CC(C(C)C)CC2C1
|
N=c1oc2[nH]ccc2s1
| 198.247
| 49.8802
| 2.2357
| 4
| 2
| 23
| 61.52
|
CN1C(CN=CNC=O)CNC1=S
|
CN1C(=S)NCC1CN=CNC=O
| false
|
CCCCCCC1CCC(C)C1C
|
S=C1NCCN1
| 200.267
| 54.7104
| -1.0508
| 3
| 2
| 25
| 56.73
|
CC1=CN2C=NN=C2C(Cl)=CC1=N
|
Cc1cn2cnnc2c(Cl)cc1=N
| false
|
CC1CC(C)C2CCCC2CC1C
|
N=c1ccc2nncn2cc1
| 194.625
| 48.5887
| 1.17059
| 4
| 1
| 20
| 54.04
|
NCCN(CCC=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(CCN)CCC=C
| false
|
CCCCC(CCC)C(C)(C)CC
| 202.279
| 53.1942
| -0.2563
| 3
| 1
| 27
| 63.4
|
|
COCC1OC(C)C2=CSN=C2O1
|
COCC1Oc2nscc2C(C)O1
| false
|
CCCC1CC(C)C2CCCC2C1
|
c1snc2c1COCO2
| 201.247
| 47.906
| 1.5856
| 5
| 0
| 24
| 40.58
|
CCC1=C(C=O)C2=C(CN1)SC=N2
|
CCC1=C(C=O)c2ncsc2CN1
| false
|
CCC1CCC2CCCC2C1CC
|
C1=Cc2ncsc2CN1
| 194.259
| 52.2287
| 1.5663
| 4
| 1
| 23
| 41.99
|
NC1=CC2=NCCCC(=O)ON2S1
|
NC1=CC2=NCCCC(=O)ON2S1
| true
|
CC1CCCCC2CC(C)CC2C1
|
O=C1CCCN=C2C=CSN2O1
| 199.235
| 49.3284
| 0.4008
| 6
| 1
| 22
| 67.92
|
CCNC12CC1NS(=O)(=O)NC2C
|
CCNC12CC1NS(=O)(=O)NC2C
| true
|
CCCC12CC1CC(C)(C)CC2C
|
O=S1(=O)NCC2CC2N1
| 205.283
| 49.4659
| -1.0669
| 3
| 3
| 28
| 70.23
|
CN(C)N1C(O)=CC(Cl)=C1N1CC1
|
CN(C)n1c(O)cc(Cl)c1N1CC1
| false
|
CC(C)C1C(C)CC(C)C1C1CC1
|
c1c[nH]c(N2CC2)c1
| 201.657
| 53.3848
| 0.8647
| 4
| 1
| 25
| 31.41
|
NC(=S)N1CC(N)(C1)C#CC(O)=O
|
NC(=S)N1CC(N)(C#CC(=O)O)C1
| false
|
CC(C)CCC1(C)CC(C(C)C)C1
|
C1CNC1
| 199.235
| 50.6886
| -1.6689
| 3
| 3
| 22
| 92.58
|
OCCN1C(=N)SC(C=O)=C1CO
|
N=c1sc(C=O)c(CO)n1CCO
| false
|
CCCC1C(C)CC(CC)C1CC
|
N=c1[nH]ccs1
| 202.235
| 46.5598
| -0.67383
| 6
| 3
| 23
| 86.31
|
COC(=CCC(C)N)N(O)C(N)=S
|
COC(=CCC(C)N)N(O)C(N)=S
| true
|
CCC(CCC(C)C)C(C)C(C)C
| 205.283
| 53.7693
| 0.1463
| 4
| 3
| 28
| 84.74
|
|
CN1CC(O)C2CCS(=O)(=O)N=C12
|
CN1CC(O)C2CCS(=O)(=O)N=C21
| false
|
CC1CC(C)C2CC(C)(C)CCC12
|
O=S1(=O)CCC2CCNC2=N1
| 204.251
| 47.9656
| -0.9591
| 4
| 1
| 25
| 69.97
|
CC=COC(C)C1OC2=NSN=C12
|
CC=COC(C)C1Oc2nsnc21
| false
|
CCCCC(C)C1CC2CCCC21
|
C1Oc2nsnc21
| 198.247
| 48.639
| 1.9103
| 5
| 0
| 23
| 44.24
|
OCC12C=CC3CS(=O)(=O)C1C2O3
|
O=S1(=O)CC2C=CC3(CO)C(O2)C31
| false
|
CCC12CCC3CC1C2C(C)(C)C3
|
O=S1(=O)CC2C=CC3C(O2)C31
| 202.231
| 44.8946
| -0.9007
| 4
| 1
| 23
| 63.6
|
CC1(NC(=S)N2CC3CC3C12)C=O
|
CC1(C=O)NC(=S)N2CC3CC3C21
| false
|
CCC1(C)CC(C)C2CC3CC3C21
|
S=C1NCC2C3CC3CN12
| 196.275
| 52.2937
| 0.1524
| 2
| 1
| 25
| 32.34
|
O=CCCC1=NS(=O)(=O)C(=N1)C#C
|
C#CC1=NC(CCC=O)=NS1(=O)=O
| false
|
CCCCC1CC(CC)C(C)(C)C1
|
O=S1(=O)C=NC=N1
| 198.203
| 47.9208
| -0.2609
| 4
| 0
| 19
| 75.93
|
CNCC(C#N)C1=NC=NC=C1Cl
|
CNCC(C#N)c1ncncc1Cl
| false
|
CCCC(CC)C1CCCCC1C
|
c1cncnc1
| 196.641
| 49.3227
| 0.95658
| 4
| 1
| 22
| 61.6
|
CC1=CCC2(C)CCC2(C)S1(=O)=O
|
CC1=CCC2(C)CCC2(C)S1(=O)=O
| true
|
CC1CCC2(C)CCC2(C)C1(C)C
|
O=S1(=O)C=CCC2CCC21
| 200.303
| 53.0398
| 2.2675
| 2
| 0
| 29
| 34.14
|
COCC=CN1CC2OC2S1(=O)=O
|
COCC=CN1CC2OC2S1(=O)=O
| true
|
CCCCCC1CC2CC2C1(C)C
|
O=S1(=O)NCC2OC21
| 205.235
| 45.3028
| -0.4832
| 4
| 0
| 24
| 59.14
|
N=C1N=C(CCC=O)C2=C1C=CS2
|
N=C1N=C(CCC=O)c2sccc21
| false
|
CCCCC1CC(C)C2CCCC12
|
N=C1N=Cc2sccc21
| 192.243
| 52.9827
| 1.85527
| 3
| 1
| 21
| 53.28
|
C=C1CC2(NCC2O1)C1=CSC=C1
|
C=C1CC2(c3ccsc3)NCC2O1
| false
|
CC1CC2CCC2(C2CCCC2)C1
|
C=C1CC2(c3ccsc3)NCC2O1
| 193.271
| 52.6297
| 1.8492
| 3
| 1
| 24
| 21.26
|
OC1C2=C(NS1(=O)=O)C1CC2CO1
|
O=S1(=O)NC2=C(C3COC2C3)C1O
| false
|
CC1C2C3CCC(C3)C2CC1(C)C
|
O=S1(=O)CC2=C(N1)C1CC2CO1
| 203.219
| 42.9353
| -1.0894
| 4
| 2
| 22
| 75.63
|
NCC1C(N)CC=C1C1=CC=CS1
|
NCC1C(c2cccs2)=CCC1N
| false
|
CCC1C(C)CCC1C1CCCC1
|
C1=C(c2cccs2)CCC1
| 194.303
| 57.4328
| 1.4374
| 3
| 2
| 27
| 52.04
|
CC1NC2CC1C1=C(SC=C1)C=C2
|
CC1NC2C=Cc3sccc3C1C2
| false
|
CC1CC2CCC3CCCC3C1C2
|
C1=CC2CC(CN2)c2ccsc21
| 191.299
| 57.0967
| 2.6089
| 2
| 1
| 26
| 12.03
|
CNS(=O)(=O)C(C)(NC(N)=N)C=C
|
C=CC(C)(NC(=N)N)S(=O)(=O)NC
| false
|
CCC(C)(C)C(C)(CC)CC(C)C
| 206.271
| 51.6313
| -1.07913
| 3
| 4
| 27
| 108.07
|
|
CN1N=CC2CNCC1CS2(=O)=O
|
CN1N=CC2CNCC1CS2(=O)=O
| true
|
CC1CCC2CCCC1CC2(C)C
|
O=S1(=O)CC2CNCC1C=NN2
| 203.267
| 50.4875
| -1.3272
| 5
| 1
| 26
| 61.77
|
OCC=C1C(O)C2=CSC=C2C1=C
|
C=C1C(=CCO)C(O)c2cscc21
| false
|
CCCC1C(C)C2CCCC2C1C
|
C=C1Cc2cscc2C1=C
| 194.255
| 53.4816
| 1.727
| 3
| 2
| 23
| 40.46
|
CN1CC2=C(N)N(C)C=C(Cl)C2=N1
|
CN1CC2=C(N)N(C)C=C(Cl)C2=N1
| true
|
CC1CC2C(C)CC(C)C(C)C2C1
|
C1=CC2=NNCC2=CN1
| 198.657
| 52.9774
| 0.4837
| 4
| 1
| 24
| 44.86
|
CC1=C(N)SC2=C1SC(CN)=C2C
|
Cc1c(N)sc2c(C)c(CN)sc12
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
c1cc2sccc2s1
| 212.343
| 61.4798
| 2.62054
| 4
| 2
| 25
| 52.04
|
CC1=CC2=C(NC(=O)N2C=NO)S1
|
Cc1cc2c([nH]c(=O)n2C=NO)s1
| false
|
CCCC1C(C)CC2CC(C)CC21
|
O=c1[nH]c2ccsc2[nH]1
| 197.219
| 50.8492
| 0.96512
| 5
| 2
| 20
| 70.38
|
CC(=NO)N(C=O)C1CS(=O)(=O)C1
|
CC(=NO)N(C=O)C1CS(=O)(=O)C1
| true
|
CCC(C)C(CC)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 206.223
| 45.2403
| -0.9506
| 5
| 1
| 23
| 87.04
|
O=C(C=CNC1CC1)C1=CC=CS1
|
O=C(C=CNC1CC1)c1cccs1
| false
|
CC(CCCC1CC1)C1CCCC1
|
O=C(C=CNC1CC1)c1cccs1
| 193.271
| 53.9472
| 2.1965
| 3
| 1
| 24
| 29.1
|
CC1CC2(CO2)S(=O)(=O)N2CCC12
|
CC1CC2(CO2)S(=O)(=O)N2CCC12
| true
|
CC1CC2(CC2)C(C)(C)C2CCC12
|
O=S1(=O)N2CCC2CCC12CO2
| 203.263
| 46.4948
| 0.1568
| 3
| 0
| 26
| 49.91
|
C=C(CC1COC1)OC1=NC=NS1
|
C=C(CC1COC1)Oc1ncns1
| false
|
CC(CC1CCCC1)CC1CCC1
|
C=C(CC1COC1)Oc1ncns1
| 198.247
| 48.603
| 1.4671
| 5
| 0
| 23
| 44.24
|
CC1(CC(=C)C(=C)O1)C1=CSC=C1
|
C=C1CC(C)(c2ccsc2)OC1=C
| false
|
CC1CC(C)(C2CCCC2)CC1C
|
C=C1CC(c2ccsc2)OC1=C
| 192.283
| 55.653
| 3.4535
| 2
| 0
| 25
| 9.23
|
CCN1SC(CC#N)=C2N=CN=C12
|
CCn1sc(CC#N)c2ncnc1-2
| false
|
CCCC1CC(CC)C2CCCC12
|
c1nc2cs[nH]c-2n1
| 192.247
| 49.512
| 1.53038
| 5
| 0
| 21
| 54.5
|
CC=CCC=CC(C)C1=NSN=N1
|
CC=CCC=CC(C)c1nnsn1
| false
|
CCCCCCC(C)C1CCCC1
|
c1nnsn1
| 195.291
| 54.69
| 2.559
| 4
| 0
| 26
| 38.67
|
OCC(=C)CC(=O)C1=NC(=O)SN1
|
C=C(CO)CC(=O)c1nc(=O)s[nH]1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
O=c1nc[nH]s1
| 200.219
| 47.908
| -0.0473
| 5
| 2
| 21
| 83.05
|
O=S(=O)(COC1CCC=CC1)C#C
|
C#CS(=O)(=O)COC1CC=CCC1
| false
|
CCC(C)(C)CCC1CCCCC1
|
C1=CCCCC1
| 200.259
| 50.4838
| 1.0747
| 3
| 0
| 25
| 43.37
|
CN=CN1C(=O)C2=C(CN)SN=C12
|
CN=CN1C(=O)c2c1nsc2CN
| false
|
CCCC1C(C)C2C(CC)CCC12
|
O=C1Nc2nscc21
| 196.235
| 51.2309
| 0.2201
| 5
| 1
| 21
| 71.58
|
OCCCC(=O)NC(=S)NC1CC1
|
O=C(CCCO)NC(=S)NC1CC1
| false
|
CCCCC(C)CC(C)CC1CC1
|
C1CC1
| 202.279
| 53.2182
| -0.088
| 3
| 3
| 27
| 61.36
|
NC(=S)NC1=NC=C(C1)C(O)C#N
|
N#CC(O)C1=CN=C(NC(N)=S)C1
| false
|
CCC(C)C1CCC(CC(C)C)C1
|
C1=CN=CC1
| 196.235
| 51.6759
| -0.60982
| 4
| 3
| 21
| 94.43
|
CC(C)NC(=O)OCS(=O)(=O)C#C
|
C#CS(=O)(=O)COC(=O)NC(C)C
| false
|
CCC(C)(C)CCC(C)CC(C)C
| 205.235
| 47.3725
| 0.084
| 4
| 1
| 24
| 72.47
|
|
CNCC1=NSC=C1C1CCCO1
|
CNCc1nscc1C1CCCO1
| false
|
CCCC1CCCC1C1CCCC1
|
c1nscc1C1CCCO1
| 198.291
| 52.8047
| 1.714
| 4
| 1
| 27
| 34.15
|
ClC1=CNC(=C1)C#CC1OC=NO1
|
Clc1c[nH]c(C#CC2OC=NO2)c1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C(#CC1OC=NO1)c1ccc[nH]1
| 196.593
| 47.1307
| 1.3358
| 3
| 1
| 18
| 46.61
|
NS(=O)(=O)C1=CC2CCC1C(O)C2
|
NS(=O)(=O)C1=CC2CCC1C(O)C2
| true
|
CC1CC2CCC1C(C(C)(C)C)C2
|
C1=CC2CCC1CC2
| 203.263
| 48.028
| -0.0504
| 3
| 2
| 26
| 80.39
|
S=C(N1CC1)N1CC2=NOCC2N1
|
S=C(N1CC1)N1CC2=NOCC2N1
| true
|
CC(C1CC1)C1CC2CCCC2C1
|
S=C(N1CC1)N1CC2=NOCC2N1
| 198.251
| 51.1877
| -0.8381
| 4
| 1
| 23
| 39.87
|
CC1OC(N)=CS(=O)(=O)C(O)C=C1
|
CC1C=CC(O)S(=O)(=O)C=C(N)O1
| false
|
CC1CCC(C)C(C)(C)CC(C)C1
|
O=S1(=O)C=COCC=CC1
| 205.235
| 46.884
| -0.5479
| 5
| 2
| 24
| 89.62
|
CCN(C)C(=S)NC(C#C)C1CO1
|
C#CC(NC(=S)N(C)CC)C1CO1
| false
|
CCC(C)C(C)CC(CC)C1CC1
|
C1CO1
| 198.291
| 56.3987
| 0.2132
| 2
| 1
| 27
| 27.8
|
CON=CC(NC1=CN=CS1)C#C
|
C#CC(C=NOC)Nc1cncs1
| false
|
CCCCC(CC)CC1CCCC1
|
c1cscn1
| 195.247
| 53.8587
| 1.189
| 5
| 1
| 22
| 46.51
|
CCC#CCC1=C(N)C(Cl)=C(N)N1
|
CCC#CCc1[nH]c(N)c(Cl)c1N
| false
|
CCCCCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 197.669
| 56.3985
| 1.7884
| 2
| 3
| 25
| 67.83
|
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