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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC12C=CC3C(N13)C1=C2SC=C1
|
C#CC12C=CC3C(c4ccsc41)N32
| false
|
CCC12CCC3C(C4CCCC41)C32
|
C1=CC2C3c4ccsc4C1N23
| 185.251
| 52.338
| 1.8853
| 2
| 0
| 20
| 3.01
|
CC12CC1C1COS(=O)(=O)C(C1)C2
|
CC12CC1C1COS(=O)(=O)C(C1)C2
| true
|
CC1(C)CCC2CC1CC1(C)CC21
|
O=S1(=O)OCC2CC1CC1CC21
| 202.275
| 47.5978
| 1.1512
| 3
| 0
| 27
| 43.37
|
NC12CNC(=S)NC1C1=NSC=C21
|
NC12CNC(=S)NC1c1nscc12
| false
|
CC1CCC2(C)C3CCCC3C2C1
|
S=C1NCC2c3csnc3C2N1
| 212.303
| 54.4568
| -0.1705
| 4
| 3
| 21
| 62.97
|
CC(=C(C#N)C#N)C1=NSC=C1Cl
|
CC(=C(C#N)C#N)c1nscc1Cl
| false
|
CCC(CC)C(C)C1CCCC1C
|
c1cnsc1
| 209.661
| 50.944
| 2.61716
| 4
| 0
| 17
| 60.47
|
CC1(CO)NC2=NN(C=C12)C(N)=S
|
CC1(CO)Nc2nn(C(N)=S)cc21
| false
|
CCC1(C)CC2CC(C(C)C)CC21
|
c1[nH]nc2c1CN2
| 198.251
| 52.4709
| -0.3922
| 5
| 3
| 23
| 76.1
|
CCOC(=CS(=O)(=O)NO)C(C)N
|
CCOC(=CS(=O)(=O)NO)C(C)N
| true
|
CCCC(CC(C)(C)CC)C(C)C
| 210.255
| 47.2004
| -0.4799
| 5
| 3
| 27
| 101.65
|
|
NC(=S)NC(N)=C1CC=COC1=O
|
NC(=S)NC(N)=C1CC=COC1=O
| true
|
CC(C)CC(C)C1CCCCC1C
|
C=C1CC=COC1=O
| 199.235
| 50.9835
| -0.5495
| 4
| 3
| 22
| 90.37
|
OC1(C=C)C2CC(OC1=O)S2(=O)=O
|
C=CC1(O)C(=O)OC2CC1S2(=O)=O
| false
|
CCC1(C)C(C)CC2CC1C2(C)C
|
O=C1CC2CC(O1)S2(=O)=O
| 204.203
| 42.3516
| -1.0265
| 5
| 1
| 21
| 80.67
|
CC12C(CC(=NO)C1=O)N2C(N)=S
|
CC12C(=O)C(=NO)CC1N2C(N)=S
| false
|
CCC1CC2C(C(C)C)C2(C)C1C
|
N=C1CC2NC2C1=O
| 199.235
| 49.6629
| -0.5241
| 4
| 2
| 22
| 78.69
|
CC1CC(=O)C2CNS(=O)(=O)C2N1
|
CC1CC(=O)C2CNS(=O)(=O)C2N1
| true
|
CC1CC(C)C2CCC(C)(C)C2C1
|
O=C1CCNC2C1CNS2(=O)=O
| 204.251
| 46.4222
| -1.1874
| 4
| 2
| 25
| 75.27
|
CC1NC=C(CS1(=O)=O)C(=O)C=O
|
CC1NC=C(C(=O)C=O)CS1(=O)=O
| false
|
CCC(C)C1CCC(C)C(C)(C)C1
|
O=S1(=O)CC=CNC1
| 203.219
| 45.5385
| -0.9977
| 5
| 1
| 22
| 80.31
|
CC#CC(CN=C1NN=CS1)C=C
|
C=CC(C#CC)CN=c1[nH]ncs1
| false
|
CCCC(CC)CCC1CCCC1
|
N=c1[nH]ncs1
| 193.275
| 54.0317
| 1.1974
| 3
| 1
| 24
| 41.04
|
CC12CN3C1S(=O)(=O)C(N2)C3C=C
|
C=CC1C2NC3(C)CN1C3S2(=O)=O
| false
|
CCC1C2CC3(C)CC1C(C)(C)C23
|
O=S1(=O)C2CN3CC(N2)C31
| 200.263
| 48.7275
| -0.7009
| 4
| 1
| 25
| 49.41
|
C=CC1=NN=C2SNC=C2C2CN12
|
C=CC1=NN=C2SNC=C2C2CN12
| true
|
CCC1CCC2CCCC2C2CC12
|
C1=NN=C2SNC=C2C2CN12
| 192.247
| 54.3707
| 0.7175
| 5
| 1
| 21
| 39.76
|
O=CCNCCC#CC1=CSN=N1
|
O=CCNCCC#Cc1csnn1
| false
|
CCCCCCCCC1CCCC1
|
c1csnn1
| 195.247
| 50.3377
| 0.0682
| 5
| 1
| 22
| 54.88
|
O=C(CC1NCC2=C1N=CS2)C#C
|
C#CC(=O)CC1NCc2scnc21
| false
|
CCC(C)CC1CCC2CCCC21
|
c1nc2c(s1)CNC2
| 192.243
| 50.1517
| 0.8798
| 4
| 1
| 21
| 41.99
|
COC1CC1(O)C1=C(O)C(Cl)=CN1
|
COC1CC1(O)c1[nH]cc(Cl)c1O
| false
|
CCC1CC1(C)C1CCC(C)C1C
|
c1c[nH]c(C2CC2)c1
| 203.625
| 46.7783
| 0.98
| 3
| 3
| 23
| 65.48
|
CC1=C2C(CC2=CS1)C(C)(N)C=C
|
C=CC(C)(N)C1Cc2csc(C)c21
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
c1scc2c1CC2
| 193.315
| 58.2904
| 2.59962
| 2
| 1
| 28
| 26.02
|
OC1(CCS1(=O)=O)C1CC(C1)C#C
|
C#CC1CC(C2(O)CCS2(=O)=O)C1
| false
|
CCC1CC(C2(C)CCC2(C)C)C1
|
O=S1(=O)CCC1C1CCC1
| 200.259
| 48.4006
| 0.1529
| 3
| 1
| 25
| 54.37
|
C=C1CC2C3(O1)C=NNC3S2(=O)=O
|
C=C1CC2C3(C=NNC3S2(=O)=O)O1
| false
|
CC1CC2C(C)(C)C3CCCC32C1
|
C=C1CC2C3(C=NNC3S2(=O)=O)O1
| 200.219
| 45.6965
| -0.6287
| 5
| 1
| 21
| 67.76
|
C=C1CNC2=C1SC(CCC=O)=N2
|
C=C1CNc2nc(CCC=O)sc21
| false
|
CCCCC1CC2CCC(C)C2C1
|
C=C1CNc2ncsc21
| 194.259
| 54.0227
| 1.7133
| 4
| 1
| 23
| 41.99
|
CC1C(C(O)S1(=O)=O)C(=N)NC=C
|
C=CNC(=N)C1C(C)S(=O)(=O)C1O
| false
|
CCCC(C)C1C(C)C(C)(C)C1C
|
O=S1(=O)CCC1
| 204.251
| 48.938
| -0.55173
| 4
| 3
| 25
| 90.25
|
CCC1=C2N3CCC3=C(Cl)C2=NO1
|
CCc1onc2c(Cl)c3n(c12)CC3
| false
|
CCC1CCC2C(C)C3CCC3C12
|
c1c2n(c3conc13)CC2
| 196.637
| 50.091
| 2.4012
| 3
| 0
| 22
| 30.96
|
CNCCC1CC(=O)NCS1(=O)=O
|
CNCCC1CC(=O)NCS1(=O)=O
| true
|
CCCCC1CC(C)CCC1(C)C
|
O=C1CCS(=O)(=O)CN1
| 206.267
| 48.8782
| -1.1433
| 4
| 2
| 27
| 75.27
|
CCC12COC(=O)N1C(=S)NC=C2
|
CCC12C=CNC(=S)N1C(=O)OC2
| false
|
CCC12CCCC(C)C1C(C)CC2
|
O=C1OCC2C=CNC(=S)N12
| 198.247
| 51.0827
| 0.9892
| 3
| 1
| 23
| 41.57
|
CN1C2=NC(=N)C(=O)C2OS1(=O)=O
|
CN1C2=NC(=N)C(=O)C2OS1(=O)=O
| true
|
CC1CC2C(CC(C)(C)C2C)C1C
|
N=C1N=C2NS(=O)(=O)OC2C1=O
| 203.179
| 41.7245
| -1.47973
| 5
| 1
| 18
| 99.89
|
N=C1NNC(CCCS1(=O)=O)C#C
|
C#CC1CCCS(=O)(=O)C(=N)NN1
| false
|
CCC1CCCC(C)(C)C(C)CC1
|
N=C1NNCCCCS1(=O)=O
| 201.251
| 49.6399
| -0.77423
| 4
| 3
| 24
| 82.05
|
CNC(C=O)C1=NNC(=S)N(C)C1
|
CNC(C=O)C1=NNC(=S)N(C)C1
| true
|
CCC(CC)C1CCC(C)C(C)C1
|
S=C1NCC=NN1
| 200.267
| 54.7104
| -1.0508
| 4
| 2
| 25
| 56.73
|
COC1=C2C=C(C)C=NN2C(=O)S1
|
COc1sc(=O)n2ncc(C)cc12
| false
|
CCC1CC(C)C2CCC(C)CC12
|
O=c1scc2cccnn12
| 196.231
| 50.628
| 1.07302
| 5
| 0
| 21
| 43.6
|
CNC1=CSC(=C1)C1CC(=C)C=C1
|
C=C1C=CC(c2cc(NC)cs2)C1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
C=C1C=CC(c2cccs2)C1
| 191.299
| 59.5037
| 3.3895
| 2
| 1
| 26
| 12.03
|
O=S(=O)(C1CN1)C1CC2NC1C=C2
|
O=S(=O)(C1CN1)C1CC2C=CC1N2
| false
|
CC(C)(C1CC1)C1CC2CCC1C2
|
O=S(=O)(C1CN1)C1CC2C=CC1N2
| 200.263
| 48.9672
| -1.0006
| 4
| 2
| 25
| 68.11
|
CC1=CNC(=S)N(N)CC#CC#C1
|
CC1=CNC(=S)N(N)CC#CC#C1
| true
|
CC1CCCCCC(C)C(C)CC1
|
S=C1NC=CC#CC#CCN1
| 191.259
| 55.9361
| -0.0392
| 2
| 2
| 22
| 41.29
|
NC1=C(O)C(Cl)=CC(Cl)=C1NC=O
|
Nc1c(O)c(Cl)cc(Cl)c1NC=O
| false
|
CCCC1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 221.043
| 52.2259
| 1.8495
| 3
| 3
| 19
| 75.35
|
CCC(O)=C1N(C)C(=S)NS1(=O)=O
|
CCC(O)=C1N(C)C(=S)NS1(=O)=O
| true
|
CCC(C)C1C(C)C(C)CC1(C)C
|
C=C1NC(=S)NS1(=O)=O
| 222.291
| 52.3623
| 0.2732
| 4
| 2
| 23
| 69.64
|
CC(C)C1NC(=S)N(C)NC1CN
|
CC(C)C1NC(=S)N(C)NC1CN
| true
|
CCC1CC(C)C(C)CC1C(C)C
|
S=C1NCCNN1
| 202.327
| 58.1008
| -0.3372
| 3
| 3
| 31
| 53.32
|
OCCS(=O)(=O)C(=O)C1=NN=CC1
|
O=C(C1=NN=CC1)S(=O)(=O)CCO
| false
|
CCCC(C)(C)C(C)C1CCCC1
|
C1=NN=CC1
| 204.207
| 46.4236
| -1.2494
| 6
| 1
| 21
| 96.16
|
OC12CC(C(=C1)C#CC=C)S2(=O)=O
|
C=CC#CC1=CC2(O)CC1S2(=O)=O
| false
|
CCCCC1CC2(C)CC1C2(C)C
|
O=S1(=O)C2C=CC1C2
| 196.227
| 48.3306
| -0.0085
| 3
| 1
| 21
| 54.37
|
CN1N=CC2CC2ON(C=O)C1=S
|
CN1N=CC2CC2ON(C=O)C1=S
| true
|
CCC1CC2CC2CCC(C)C1C
|
S=C1NN=CC2CC2ON1
| 199.235
| 49.736
| -0.019
| 4
| 0
| 22
| 45.14
|
CC12CC1CNC(=S)N2CCCN
|
CC12CC1CNC(=S)N2CCCN
| true
|
CCCCC1C(C)CCC2CC21C
|
S=C1NCC2CC2N1
| 199.323
| 57.4901
| 0.3039
| 2
| 2
| 30
| 41.29
|
C=C1CC2=NSC(C=O)=C2C1C#N
|
C=C1Cc2nsc(C=O)c2C1C#N
| false
|
CCC1CCC2CC(C)C(CC)C12
|
C=C1Cc2csnc2C1
| 190.227
| 48.6995
| 1.67508
| 4
| 0
| 19
| 53.75
|
CCN1C=C(CN)C(Cl)=C1C1CO1
|
CCn1cc(CN)c(Cl)c1C1CO1
| false
|
CCC1CC(CC)C(C2CC2)C1C
|
c1c[nH]c(C2CO2)c1
| 200.669
| 51.7004
| 1.6914
| 3
| 1
| 26
| 43.48
|
CC1C2CC3CC4=C(SN=C4)C3N12
|
CC1C2CC3Cc4cnsc4C3N12
| false
|
CC1C2CC3CC4CCCC4C3C12
|
c1nsc2c1CC1CC3CN3C21
| 192.287
| 51.755
| 1.8329
| 3
| 0
| 25
| 15.9
|
CN=C(NC=O)C1=NSN=C1C#C
|
C#Cc1nsnc1C(=NC)NC=O
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsn1
| 194.219
| 49.5047
| -0.3582
| 5
| 1
| 19
| 67.24
|
CC1=NSN=C1C1CC2CCCN12
|
Cc1nsnc1C1CC2CCCN21
| false
|
CC1CCCC1C1CC2CCCC21
|
c1nsnc1C1CC2CCCN21
| 195.291
| 51.732
| 1.75572
| 4
| 0
| 26
| 29.02
|
CS(=O)(=O)NOCCCC=CCO
|
CS(=O)(=O)NOCCCC=CCO
| true
|
CCCCCCCCCC(C)(C)C
| 209.267
| 49.3913
| -0.2041
| 4
| 2
| 28
| 75.63
|
|
CC(O)(CCN)CNS(=O)(=O)CO
|
CC(O)(CCN)CNS(=O)(=O)CO
| true
|
CCCC(C)(C)CCC(C)(C)CC
| 212.271
| 48.3035
| -2.0446
| 5
| 4
| 29
| 112.65
|
|
CC1CC11OC(CO)S(=O)(=O)C1=O
|
CC1CC12OC(CO)S(=O)(=O)C2=O
| false
|
CCC1CC2(CC2C)C(C)C1(C)C
|
O=C1C2(CC2)OCS1(=O)=O
| 206.219
| 42.3976
| -0.945
| 5
| 1
| 23
| 80.67
|
C=C1C=CCNC(=O)C2=CN=C1S2
|
C=C1C=CCNC(=O)c2cnc1s2
| false
|
CC1CCCCC(C)C2CCC1C2
|
C=C1C=CCNC(=O)c2cnc1s2
| 192.243
| 52.6212
| 1.4559
| 3
| 1
| 21
| 41.99
|
NCC1C2CC1C(=C)C1=NSN=C21
|
C=C1c2nsnc2C2CC1C2CN
| false
|
CCC1C2CC1C1CCCC1C2C
|
C=C1c2nsnc2C2CC1C2
| 193.275
| 52.3354
| 1.2433
| 4
| 1
| 24
| 51.8
|
C=C(C#N)C1=CCNCS(=O)(=O)O1
|
C=C(C#N)C1=CCNCS(=O)(=O)O1
| true
|
CCC(C)C1CCCCC(C)(C)C1
|
O=S1(=O)CNCC=CO1
| 200.219
| 45.7105
| -0.14282
| 5
| 1
| 21
| 79.19
|
CC12OC(CO)S(=O)(=O)C1(C)C2O
|
CC12OC(CO)S(=O)(=O)C1(C)C2O
| true
|
CCC1CC2(C)C(C)C2(C)C1(C)C
|
O=S1(=O)COC2CC21
| 208.235
| 43.6954
| -1.3583
| 5
| 2
| 25
| 83.83
|
CC1C2C3C(C)N3C(=S)NC(=O)C12
|
CC1C2C(=O)NC(=S)N3C(C)C3C12
| false
|
CC1CC(C)C2C(C)C2C2C(C)C12
|
O=C1NC(=S)N2CC2C2CC12
| 196.275
| 51.9737
| 0.3559
| 2
| 1
| 25
| 32.11
|
COCC1C2CC(OC12)S(C)(=O)=O
|
COCC1C2CC(S(C)(=O)=O)OC12
| false
|
CCCC1C2CC(C(C)(C)C)CC12
|
C1CC2CC2O1
| 206.263
| 46.9778
| 0.0384
| 4
| 0
| 27
| 52.6
|
OCC1=NN=COS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)OC=NN=C1CO
| false
|
CCC1CCCCC(C)(C)CC1C
|
C=C1C=NN=COS(=O)(=O)C1
| 204.207
| 47.0246
| -0.7208
| 6
| 1
| 21
| 88.32
|
COC(=C)C1CC(C)=C(C)S1(=O)=O
|
C=C(OC)C1CC(C)=C(C)S1(=O)=O
| false
|
CCC(C)C1CC(C)C(C)C1(C)C
|
O=S1(=O)C=CCC1
| 202.275
| 51.8478
| 1.6275
| 3
| 0
| 27
| 43.37
|
NC1=CC(Cl)=CC2=C1OC2CC=O
|
Nc1cc(Cl)cc2c1OC2CC=O
| false
|
CCCC1CC2C(C)CC(C)CC12
|
c1ccc2c(c1)CO2
| 197.621
| 49.9144
| 1.9447
| 3
| 1
| 21
| 52.32
|
CN1CC1C1C(CO)N1C(=S)NO
|
CN1CC1C1C(CO)N1C(=S)NO
| true
|
CCC(C)C1C(CC)C1C1CC1C
|
C1NC1C1CN1
| 203.267
| 50.439
| -1.3908
| 4
| 3
| 26
| 58.51
|
CON=C1C(O)C(=C)C2=C1N=CS2
|
C=C1c2scnc2C(=NOC)C1O
| false
|
CCCC1C(C)C(C)C2CCCC12
|
C=C1CC(=N)c2ncsc21
| 196.231
| 50.7008
| 0.8813
| 5
| 1
| 21
| 54.71
|
CCNC(CO)C1=NN=C(CO)S1
|
CCNC(CO)c1nnc(CO)s1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1nncs1
| 203.267
| 49.3353
| -0.3267
| 6
| 3
| 26
| 78.27
|
CC1=CC(OC2=CN=CS2)=NOC1
|
CC1=CC(Oc2cncs2)=NOC1
| false
|
CC1CCCC(CC2CCCC2)C1
|
C1=CC(Oc2cncs2)=NOC1
| 196.231
| 49.886
| 1.8119
| 5
| 0
| 21
| 43.71
|
O=C1CC(C#C)=C(N1)C1=NSC=N1
|
C#CC1=C(c2ncsn2)NC(=O)C1
| false
|
CCC1CC(C)CC1C1CCCC1
|
O=C1CC=C(c2ncsn2)N1
| 191.215
| 48.4217
| 0.4023
| 4
| 1
| 18
| 54.88
|
C1NC2CC1C1=CC(COC2)=NS1
|
c1c2nsc1C1CNC(COC2)C1
| false
|
C1CC2CCC(C2)C2CCC(C1)C2
|
c1c2nsc1C1CNC(COC2)C1
| 196.275
| 50.9187
| 1.1188
| 4
| 1
| 25
| 34.15
|
CNN=CC1=C(C=NS1)C(O)CO
|
CNN=Cc1sncc1C(O)CO
| false
|
CCCCC1CCCC1C(C)CC
|
c1cnsc1
| 201.251
| 50.8133
| -0.2779
| 6
| 3
| 24
| 77.74
|
C=CN1NC(=O)S(=O)(=O)CNC1=O
|
C=CN1NC(=O)S(=O)(=O)CNC1=O
| true
|
CCC1CC(C)C(C)(C)CCC1C
|
O=C1NCS(=O)(=O)C(=O)NN1
| 205.195
| 42.8862
| -0.848
| 4
| 2
| 20
| 95.58
|
NC1=C(SN=C1)N1C2COC(=O)C12
|
Nc1cnsc1N1C2COC(=O)C21
| false
|
CC1CCCC1C1C2CCC(C)C21
|
O=C1OCC2C1N2c1ccns1
| 197.219
| 47.5404
| -0.1607
| 6
| 1
| 20
| 68.22
|
CC(N)C1=CC(O)C2=C1C(Cl)=CN2
|
CC(N)C1=CC(O)c2[nH]cc(Cl)c21
| false
|
CC(C)C1CC(C)C2CCC(C)C12
|
C1=Cc2cc[nH]c2C1
| 198.653
| 52.3889
| 1.4457
| 2
| 3
| 24
| 62.04
|
CCCC(C)OC1CCCS1(=O)=O
|
CCCC(C)OC1CCCS1(=O)=O
| true
|
CCCC(C)CC1CCCC1(C)C
|
O=S1(=O)CCCC1
| 206.307
| 52.2638
| 1.7263
| 3
| 0
| 31
| 43.37
|
OC1C2OS(=O)(=O)C(=C)C12NN=C
|
C=NNC12C(=C)S(=O)(=O)OC1C2O
| false
|
CCCC12C(C)C1CC(C)(C)C2C
|
C=C1C2CC2OS1(=O)=O
| 204.207
| 44.3553
| -1.4528
| 6
| 2
| 21
| 87.99
|
CC1=CC2N(N)S(=O)(=O)C1C2(C)O
|
CC1=CC2N(N)S(=O)(=O)C1C2(C)O
| true
|
CC1CC2C(C)C(C)(C)C1C2(C)C
|
O=S1(=O)NC2C=CC1C2
| 204.251
| 46.903
| -1.0464
| 4
| 2
| 25
| 83.63
|
CC1=CC2=CSC=C2NC(C)=NN1
|
Cc1cc2cscc2[nH]c(C)n[nH]1
| false
|
CC1CCC(C)CC2CCCC2C1
|
c1cc2cscc2[nH]cn[nH]1
| 193.275
| 55.4234
| 2.69374
| 2
| 2
| 24
| 44.47
|
CC(CC1CCS(=O)(=O)NN1)=NN
|
CC(CC1CCS(=O)(=O)NN1)=NN
| true
|
CCC(C)CC1CCC(C)(C)CC1
|
O=S1(=O)CCCNN1
| 206.271
| 50.3766
| -1.0926
| 5
| 3
| 27
| 96.58
|
CNN1SC(=O)C=C1NC(C)C=O
|
CNn1sc(=O)cc1NC(C)C=O
| false
|
CCC(C)CC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 201.251
| 53.0124
| 0.0824
| 6
| 2
| 24
| 63.13
|
NC1=C2OC(OC2=CS1)C(=O)C#C
|
C#CC(=O)C1Oc2csc(N)c2O1
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1scc2c1OCO2
| 195.199
| 47.6154
| 0.6299
| 5
| 1
| 18
| 61.55
|
CN1CC1CN1N(C)C=C(Cl)C1=N
|
CN1CC1Cn1c(=N)c(Cl)cn1C
| false
|
CC1CC1CC1C(C)CC(C)C1C
|
N=c1cc[nH]n1CC1CN1
| 200.673
| 50.6857
| 0.27347
| 4
| 1
| 26
| 36.72
|
CC1CC2NS(=O)(=O)NC2C11CC1
|
CC1CC2NS(=O)(=O)NC2C12CC2
| false
|
CC1CC2CC(C)(C)CC2C12CC2
|
O=S1(=O)NC2CCC3(CC3)C2N1
| 202.279
| 48.2152
| -0.0188
| 2
| 2
| 27
| 58.2
|
ON1C=CC2NC(=O)CC2S1(=O)=O
|
O=C1CC2C(C=CN(O)S2(=O)=O)N1
| false
|
CC1CC2CCC(C)C(C)(C)C2C1
|
O=C1CC2C(C=CNS2(=O)=O)N1
| 204.207
| 42.021
| -1.2082
| 4
| 2
| 21
| 86.71
|
C=C1CON2SC=C(N=CN1)C2=N
|
C=C1COn2scc(c2=N)N=CN1
| false
|
CC1CCCC2CCC(CC1)C2C
|
C=C1COn2scc(c2=N)N=CN1
| 196.235
| 50.0384
| 0.23437
| 6
| 2
| 21
| 62.4
|
CCNC1=CS(=O)(=O)C2(CC2O)C1
|
CCNC1=CS(=O)(=O)C2(C1)CC2O
| false
|
CCCC1CC(C)(C)C2(C1)CC2C
|
O=S1(=O)C=CCC12CC2
| 203.263
| 48.6513
| -0.2408
| 4
| 2
| 26
| 66.4
|
C1ON2CC1=CC1=NSC(=C1)N=C2
|
C1=Nc2cc(ns2)C=C2CON1C2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=Nc2cc(ns2)C=C2CON1C2
| 193.231
| 50.901
| 1.4471
| 5
| 0
| 20
| 37.72
|
OCC1C2CC(N2)C1C1=CSN=N1
|
OCC1C2CC(N2)C1c1csnn1
| false
|
CCC1C2CC(C2)C1C1CCCC1
|
c1snnc1C1CC2CC1N2
| 197.263
| 48.5545
| -0.0257
| 5
| 2
| 24
| 58.04
|
OC1CC2=C(C#N)C(Cl)=CC(O)=C12
|
N#Cc1c(Cl)cc(O)c2c1CC2O
| false
|
CCC1C(C)CC(C)C2C(C)CC12
|
c1ccc2c(c1)CC2
| 195.605
| 46.4956
| 1.50678
| 3
| 2
| 19
| 64.25
|
CCC(CC1=NOC=C1Cl)=NOC
|
CCC(Cc1nocc1Cl)=NOC
| false
|
CCCC(CC)CC1CCCC1C
|
c1cnoc1
| 202.641
| 49.952
| 2.2829
| 4
| 0
| 24
| 47.62
|
OCC(=C)ON1SN=C(C=C)C1=N
|
C=Cc1nsn(OC(=C)CO)c1=N
| false
|
CCC(C)CC1CCC(CC)C1C
|
N=c1cns[nH]1
| 199.235
| 48.8555
| 0.00167
| 6
| 2
| 22
| 71.13
|
CNN=C(C#CC)S(=O)(=O)C1CN1
|
CC#CC(=NNC)S(=O)(=O)C1CN1
| false
|
CCCC(CCC)C(C)(C)C1CC1
|
C1CN1
| 201.251
| 50.6552
| -1.1133
| 5
| 2
| 24
| 80.47
|
CNC(=S)NC(COC1CC1)=NO
|
CNC(=S)NC(COC1CC1)=NO
| true
|
CCC(C)CC(CC)CCC1CC1
|
C1CC1
| 203.267
| 52.9889
| 0.047
| 4
| 3
| 26
| 65.88
|
CC1=NC2=C(S1)N(CCC=O)N=C2
|
Cc1nc2cnn(CCC=O)c2s1
| false
|
CCCCC1CCC2CC(C)CC12
|
c1nc2cn[nH]c2s1
| 195.247
| 50.823
| 1.39022
| 5
| 0
| 22
| 47.78
|
CC1N2C(CO)CC2C2=NSC=C12
|
CC1c2csnc2C2CC(CO)N12
| false
|
CCC1CC2C3CCCC3C(C)C12
|
c1snc2c1CN1CCC21
| 196.275
| 50.5998
| 1.3254
| 4
| 1
| 25
| 36.36
|
CCCN(C1CC1)C1=C(Cl)C=CS1
|
CCCN(c1sccc1Cl)C1CC1
| false
|
CCCC(C1CC1)C1CCCC1C
|
c1csc(NC2CC2)c1
| 215.749
| 59.988
| 3.7803
| 2
| 0
| 27
| 3.24
|
OCC1N2C1(CC=C)COS2(=O)=O
|
C=CCC12COS(=O)(=O)N1C2CO
| false
|
CCCC12CCC(C)(C)C1C2CC
|
O=S1(=O)OCC2CN21
| 205.235
| 45.1296
| -0.7472
| 4
| 1
| 24
| 66.61
|
CC1(CC1(O)CO)C1=C(Cl)C=NS1
|
CC1(c2sncc2Cl)CC1(O)CO
| false
|
CCC1(C)CC1(C)C1CCCC1C
|
c1cc(C2CC2)sn1
| 219.693
| 51.1286
| 1.1813
| 4
| 2
| 23
| 53.35
|
C=CC(=O)OC1=CC=C2SC=NN12
|
C=CC(=O)Oc1ccc2scnn12
| false
|
CCC(C)CC1CCC2CCCC21
|
c1cc2scnn2c1
| 194.215
| 48.901
| 1.4872
| 5
| 0
| 19
| 43.6
|
CC1(C)CCON2N=CC(Cl)=C2O1
|
CC1(C)CCOn2ncc(Cl)c2O1
| false
|
CC1CCC2CCCC(C)(C)CC12
|
c1cc2n(n1)OCCCO2
| 202.641
| 48.008
| 1.5262
| 4
| 0
| 24
| 36.28
|
COC(=CS(=O)(=O)NCC#N)C#C
|
C#CC(=CS(=O)(=O)NCC#N)OC
| false
|
CCCCC(C)(C)CC(CC)CC
| 200.219
| 46.4605
| -0.44962
| 4
| 1
| 21
| 79.19
|
|
CC1(CC1O)N=C(N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(N)=NC1(C)CC1O
| false
|
CCC(C)(C)C(C)CC1(C)CC1C
|
C1CC1
| 202.235
| 48.404
| -1.1701
| 4
| 2
| 23
| 92.75
|
OCC1=CC2=C(Cl)C(O)=C1C=C2O
|
OCc1cc2c(O)cc1c(O)c2Cl
| false
|
CCC1CC2C(C)CC1C(C)C2C
|
c1cc2ccc1cc2
| 198.605
| 49.3964
| 1.8345
| 3
| 3
| 20
| 60.69
|
OC1CS(=O)(=O)C2=CNC(=N)NC12
|
N=C1NC=C2C(N1)C(O)CS2(=O)=O
| false
|
CC1CCC2C(C1)C(C)CC2(C)C
|
N=C1NC=C2C(CCS2(=O)=O)N1
| 203.223
| 45.6627
| -1.88673
| 4
| 4
| 22
| 102.28
|
OC(C1=NNC=C1)S(=O)(=O)NC=O
|
O=CNS(=O)(=O)C(O)c1cc[nH]n1
| false
|
CCCC(C)(C)C(C)C1CCCC1
|
c1cn[nH]c1
| 205.195
| 41.667
| -1.5236
| 5
| 3
| 20
| 112.15
|
NS(=O)(=O)C1=CN2C(C1)C2C(O)=O
|
NS(=O)(=O)C1=CN2C(C1)C2C(=O)O
| false
|
CC(C)C1C2CC(C(C)(C)C)CC21
|
C1=CN2CC2C1
| 204.207
| 42.858
| -1.3426
| 4
| 2
| 21
| 100.47
|
CC1(C)CC2C(O1)C=CN2C(N)=S
|
CC1(C)CC2C(C=CN2C(N)=S)O1
| false
|
CC(C)C1CCC2CC(C)(C)CC21
|
C1=CC2OCCC2N1
| 198.291
| 55.1214
| 0.9954
| 2
| 1
| 27
| 38.49
|
CC(CCCO)CC1=CC(=O)SN1
|
CC(CCCO)Cc1cc(=O)s[nH]1
| false
|
CCCCC(C)CC1CCC(C)C1
|
O=c1cc[nH]s1
| 201.291
| 54.1275
| 1.3875
| 3
| 2
| 28
| 53.09
|
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