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=CN=C(S1)C1(O)CC=CC1N
|
Cc1cnc(C2(O)CC=CC2N)s1
| false
|
CC1CCC(C2(C)CCCC2C)C1
|
C1=CCC(c2nccs2)C1
| 196.275
| 52.4802
| 0.92632
| 4
| 2
| 25
| 59.14
|
OCC=CC(C#C)C1=CSC=C1Cl
|
C#CC(C=CCO)c1cscc1Cl
| false
|
CCCCC(CC)C1CCCC1C
|
c1ccsc1
| 212.701
| 57.1288
| 2.6668
| 2
| 1
| 22
| 20.23
|
CC=C(C#C)C#CS(=O)(=O)N(C)C
|
C#CC(C#CS(=O)(=O)N(C)C)=CC
| false
|
CCC(CC)CCC(C)(C)C(C)C
| 197.259
| 52.9728
| 0.4182
| 2
| 0
| 24
| 37.38
|
|
CC(O)(C=C)C1CN=CNC(=S)N1
|
C=CC(C)(O)C1CN=CNC(=S)N1
| false
|
CCC(C)(C)C1CCCCC(C)C1
|
S=C1NC=NCCN1
| 199.279
| 56.8372
| -0.202
| 3
| 3
| 26
| 56.65
|
NC1C=CCC11NC1CS(O)(=O)=O
|
NC1C=CCC12NC2CS(=O)(=O)O
| false
|
CC1CCCC12CC2CC(C)(C)C
|
C1=CCC2(C1)CN2
| 204.251
| 47.8027
| -1.128
| 4
| 3
| 25
| 102.33
|
NC1=CS(=O)(=O)C2(CCC2N1)C#N
|
N#CC12CCC1NC(N)=CS2(=O)=O
| false
|
CCC12CCC1CC(C)CC2(C)C
|
O=S1(=O)C=CNC2CCC21
| 199.235
| 45.6919
| -0.81322
| 5
| 2
| 22
| 95.98
|
CNC(=S)N(C=O)N=C(C)C(C)=O
|
CNC(=S)N(C=O)N=C(C)C(C)=O
| true
|
CCC(C)C(CC)CC(C)C(C)C
| 201.251
| 53.3507
| -0.086
| 4
| 1
| 24
| 61.77
|
|
CC1CC(O1)C1NC(C)CS1(=O)=O
|
CC1CS(=O)(=O)C(C2CC(C)O2)N1
| false
|
CC1CC(C2CC(C)CC2(C)C)C1
|
O=S1(=O)CCNC1C1CCO1
| 205.279
| 49.1245
| -0.1036
| 4
| 1
| 28
| 55.4
|
OC1CC1C=CCCC1=CSC=N1
|
OC1CC1C=CCCc1cscn1
| false
|
CC1CC1CCCCC1CCCC1
|
C(=CC1CC1)CCc1cscn1
| 195.287
| 53.6888
| 2.0127
| 3
| 1
| 26
| 33.12
|
CC(O)C(C)(CC#N)C1=NSC=N1
|
CC(O)C(C)(CC#N)c1ncsn1
| false
|
CCCC(C)(C(C)C)C1CCCC1
|
c1ncsn1
| 197.263
| 49.1718
| 1.09028
| 5
| 1
| 24
| 69.8
|
CN(C)CCC=NN=C1SNC=C1
|
CN(C)CCC=NN=c1cc[nH]s1
| false
|
CC(C)CCCCCC1CCCC1
|
N=c1cc[nH]s1
| 198.295
| 55.8957
| 0.9144
| 4
| 1
| 27
| 43.75
|
CNN1SC2=C(C(N)C=CO2)C1=O
|
CNn1sc2c(c1=O)C(N)C=CO2
| false
|
CCC1CC2CCCC(C)C2C1C
|
O=c1[nH]sc2c1CC=CO2
| 199.235
| 50.5601
| -0.011
| 6
| 2
| 22
| 69.28
|
COC(C#N)C1=C(SC(=O)N1)C#C
|
C#Cc1sc(=O)[nH]c1C(C#N)OC
| false
|
CCC(CC)C1CC(C)CC1CC
|
O=c1[nH]ccs1
| 194.215
| 48.2377
| 0.62878
| 4
| 1
| 19
| 65.88
|
CC1=NC2=NC(=N)C(CN2S1)C=O
|
CC1=NC2=NC(=N)C(C=O)CN2S1
| false
|
CCC1CC2CC(C)CC2CC1C
|
N=C1CCN2SC=NC2=N1
| 196.235
| 52.1217
| 0.53057
| 5
| 1
| 21
| 68.88
|
C=NNC1=CC(=O)S(=O)(=O)C(=C)C1
|
C=NNC1=CC(=O)S(=O)(=O)C(=C)C1
| true
|
CCCC1CC(C)C(C)(C)C(C)C1
|
C=C1CC=CC(=O)S1(=O)=O
| 200.219
| 48.4515
| -0.0657
| 5
| 1
| 21
| 75.6
|
CC1OC=CC2=C1NC(=O)S2(=O)=O
|
CC1OC=CC2=C1NC(=O)S2(=O)=O
| true
|
CC1CCCC2C1CC(C)C2(C)C
|
O=C1NC2=C(C=COC2)S1(=O)=O
| 201.203
| 44.1645
| 0.2684
| 4
| 1
| 20
| 72.47
|
CC1C2C1S(=O)(=O)C(=CCO)C2=C
|
C=C1C(=CCO)S(=O)(=O)C2C(C)C12
| false
|
CCCC1C(C)C2C(C)C2C1(C)C
|
C=C1C(=C)S(=O)(=O)C2CC12
| 200.259
| 49.6706
| 0.4817
| 3
| 1
| 25
| 54.37
|
CN=CN(C=O)C1=C(C=CS1)C#C
|
C#Cc1ccsc1N(C=O)C=NC
| false
|
CCCC(CC)C1CCCC1CC
|
c1ccsc1
| 192.243
| 55.213
| 1.3503
| 3
| 0
| 21
| 32.67
|
CC1=CON2SC(=N)N=C2CC1=O
|
CC1=COn2sc(=N)nc2CC1=O
| false
|
CC1CC2CCC(C)C(C)CC2C1
|
N=c1nc2n(s1)OC=CC(=O)C2
| 197.219
| 45.0067
| -0.11833
| 6
| 1
| 20
| 67.97
|
CCC1NCCNC2=C(N)SC=C12
|
CCC1NCCNc2c1csc2N
| false
|
CCC1CCCCC2C(C)CCC12
|
c1scc2c1CNCCN2
| 197.307
| 58.2558
| 1.7965
| 4
| 3
| 28
| 50.08
|
CNCC(=COC)S(=O)(=O)C#CC
|
CC#CS(=O)(=O)C(=COC)CNC
| false
|
CCCC(CCC)C(C)(C)CCC
| 203.263
| 51.3885
| 0.0892
| 4
| 1
| 26
| 55.4
|
|
CC=C(C)C1CCNC(=S)N(O)C1
|
CC=C(C)C1CCNC(=S)N(O)C1
| true
|
CCC(C)C1CCCC(C)C(C)C1
|
S=C1NCCCCN1
| 200.307
| 56.6312
| 1.5382
| 2
| 2
| 29
| 35.5
|
CNN1SC(COC)=C(N)C1=NC
|
CN=c1c(N)c(COC)sn1NC
| false
|
CCCC1CC(CC)C(CC)C1C
|
N=c1ccs[nH]1
| 202.283
| 54.2061
| -0.018
| 6
| 2
| 27
| 64.57
|
CCC1OCCN(O)C(=S)N2CC12
|
CCC1OCCN(O)C(=S)N2CC12
| true
|
CCC1CCCC(C)C(C)C2CC12
|
S=C1NCCOCC2CN12
| 202.279
| 51.6155
| 0.4555
| 3
| 1
| 27
| 35.71
|
CN1SC(=N)N=C1C=C(C=O)C#N
|
Cn1sc(=N)nc1C=C(C#N)C=O
| false
|
CCC(CC)CC1CC(C)CC1C
|
N=c1nc[nH]s1
| 194.219
| 46.5937
| 0.06695
| 6
| 1
| 19
| 82.53
|
CN(C)CCC=NN1SC(=O)N=C1
|
CN(C)CCC=Nn1cnc(=O)s1
| false
|
CC(C)CCCCC1CCC(C)C1
|
O=c1nc[nH]s1
| 200.267
| 53.435
| 0.0904
| 6
| 0
| 25
| 50.49
|
CCCNS(=O)(=O)C(N)=C(C)C=O
|
CCCNS(=O)(=O)C(N)=C(C)C=O
| true
|
CCCCC(C)(C)C(C)C(C)CC
| 206.267
| 50.1649
| -0.2951
| 4
| 2
| 27
| 89.26
|
|
O=C1C=C2N=CNC22C1NS2(=O)=O
|
O=C1C=C2N=CNC23C1NS3(=O)=O
| false
|
CC1CC2CCCC23C1CC3(C)C
|
O=C1C=C2N=CNC23C1NS3(=O)=O
| 199.191
| 43.2922
| -1.9176
| 5
| 2
| 18
| 87.63
|
COC1CC2=NSN=C2C2(C)CC12
|
COC1Cc2nsnc2C2(C)CC12
| false
|
CCC1CC2CCCC2C2(C)CC12
|
C1CC2CC2c2nsnc21
| 196.275
| 49.869
| 1.3868
| 4
| 0
| 25
| 35.01
|
CCC12CC(OC(=O)C=C1)S2(=O)=O
|
CCC12C=CC(=O)OC(C1)S2(=O)=O
| false
|
CCC12CCC(C)CC(C1)C2(C)C
|
O=C1C=CC2CC(O1)S2(=O)=O
| 202.231
| 45.5788
| 0.3928
| 4
| 0
| 23
| 60.44
|
O=C1NNS(=O)(=O)C1CC=CC#N
|
N#CC=CCC1C(=O)NNS1(=O)=O
| false
|
CCCCCC1C(C)CCC1(C)C
|
O=C1CS(=O)(=O)NN1
| 201.207
| 43.3562
| -1.21092
| 4
| 2
| 20
| 99.06
|
O=CCOC1=CN=C(S1)C#CC#C
|
C#CC#Cc1ncc(OCC=O)s1
| false
|
CCCCC1CCC(CCCC)C1
|
c1cscn1
| 191.211
| 49.384
| 0.7055
| 4
| 0
| 18
| 39.19
|
CCC(CC)CN=C1NSC(=O)N1
|
CCC(CC)CN=c1[nH]sc(=O)[nH]1
| false
|
CCC(CC)CCC1CCC(C)C1
|
N=c1[nH]sc(=O)[nH]1
| 201.295
| 53.7924
| 1.1014
| 3
| 2
| 28
| 61.01
|
NC1=C2NC3=C(CC=C3)N2C=C1Cl
|
Nc1c(Cl)cn2c3c([nH]c12)C=CC3
| false
|
CC1CC2C3CCCC3CC2C1C
|
C1=Cc2[nH]c3cccn3c2C1
| 193.637
| 53.9081
| 2.0723
| 2
| 2
| 21
| 46.22
|
NC(=S)NC(=C)C1CC(CC#N)O1
|
C=C(NC(N)=S)C1CC(CC#N)O1
| false
|
CCCC1CC(C(C)CC(C)C)C1
|
C1COC1
| 197.263
| 52.5691
| 0.40448
| 3
| 2
| 24
| 71.07
|
NC(=O)C1=CC(=O)N(C=C)S1(=O)=O
|
C=CN1C(=O)C=C(C(N)=O)S1(=O)=O
| false
|
CCC1C(C)CC(C(C)C)C1(C)C
|
O=C1C=CS(=O)(=O)N1
| 202.191
| 43.2402
| -1.3289
| 4
| 1
| 19
| 97.54
|
CN=C1NCCC1S(=O)(=O)C1CC1
|
CN=C1NCCC1S(=O)(=O)C1CC1
| true
|
CCC1CCCC1C(C)(C)C1CC1
|
N=C1NCCC1S(=O)(=O)C1CC1
| 202.279
| 51.7085
| -0.0462
| 3
| 1
| 27
| 58.53
|
NC(=O)NC=CC1=CC=C(S1)C=C
|
C=Cc1ccc(C=CNC(N)=O)s1
| false
|
CCC1CCC(CCCC(C)C)C1
|
c1ccsc1
| 194.259
| 56.1631
| 2.0301
| 2
| 2
| 23
| 55.12
|
CS(=O)(=O)CC1=C2OCCC2=CC1
|
CS(=O)(=O)CC1=C2OCCC2=CC1
| true
|
CC(C)(C)CC1CCC2CCCC21
|
C1=C2CCOC2=CC1
| 200.259
| 50.0058
| 1.0355
| 3
| 0
| 25
| 43.37
|
O=S(=O)(NCC#N)OCC1CCC1
|
N#CCNS(=O)(=O)OCC1CCC1
| false
|
CCCCC(C)(C)CCC1CCC1
|
C1CCC1
| 204.251
| 45.8285
| 0.16108
| 4
| 1
| 25
| 79.19
|
C=CC(=C)C1CN2C=CS(=O)(=O)C12
|
C=CC(=C)C1CN2C=CS(=O)(=O)C12
| true
|
CCC(C)C1CC2CCC(C)(C)C21
|
O=S1(=O)C=CN2CCC21
| 197.259
| 51.3808
| 0.8861
| 3
| 0
| 24
| 37.38
|
CC1NC(C2COC2)C(=C)S1(=O)=O
|
C=C1C(C2COC2)NC(C)S1(=O)=O
| false
|
CC1CC(C2CCC2)C(C)C1(C)C
|
C=C1C(C2COC2)NCS1(=O)=O
| 203.263
| 48.7545
| -0.1209
| 4
| 1
| 26
| 55.4
|
NC1C2NN(C(=S)NO)C3(CC3)C12
|
NC1C2NN(C(=S)NO)C3(CC3)C12
| true
|
CCC(C)C1CC2C(C)C2C12CC2
|
C1C2NNC3(CC3)C12
| 200.267
| 49.7133
| -1.0714
| 4
| 4
| 25
| 73.55
|
NC1=C2OC(COC2=CS1)=NN=C
|
C=NN=C1COc2csc(N)c2O1
| false
|
CCCC1CCC2CCC(C)C2C1
|
N=C1COc2cscc2O1
| 197.219
| 51.8384
| 1.1156
| 6
| 1
| 20
| 69.2
|
CN1C(=C)C(CS1(=O)=O)C(=O)C#N
|
C=C1C(C(=O)C#N)CS(=O)(=O)N1C
| false
|
CCC(C)C1CC(C)(C)C(C)C1C
|
C=C1CCS(=O)(=O)N1
| 200.219
| 44.7998
| -0.51582
| 4
| 0
| 21
| 78.24
|
NC1(COC1)C1CC11CNC(=S)N1
|
NC1(C2CC23CNC(=S)N3)COC1
| false
|
CC1CCC2(C1)CC2C1(C)CCC1
|
S=C1NCC2(CC2C2COC2)N1
| 199.279
| 52.3118
| -1.0495
| 3
| 3
| 26
| 59.31
|
NC1=CSC2=C1C(=O)N(CC#N)N2
|
N#CCn1[nH]c2scc(N)c2c1=O
| false
|
CCCC1CC2CCC(C)C2C1C
|
O=c1[nH][nH]c2sccc12
| 194.219
| 50.4611
| 0.49688
| 5
| 2
| 19
| 87.6
|
CCC#CC(C)CN(O)S(N)(=O)=O
|
CCC#CC(C)CN(O)S(N)(=O)=O
| true
|
CCCCC(C)CC(C)C(C)(C)C
| 206.267
| 48.8307
| -0.0694
| 3
| 2
| 27
| 83.63
|
|
CC1C2N1C(=N)C(O)(C#C)S2(=O)=O
|
C#CC1(O)C(=N)N2C(C)C2S1(=O)=O
| false
|
CCC1(C)C(C)C2C(C)C2C1(C)C
|
N=C1CS(=O)(=O)C2CN12
| 200.219
| 45.5183
| -1.25593
| 4
| 2
| 21
| 81.23
|
NC1=NC2=C(S1)C(C=C2)N(O)C=N
|
N=CN(O)C1C=Cc2nc(N)sc21
| false
|
CCC(C)C1CCC2CC(C)CC21
|
C1=Cc2ncsc2C1
| 196.235
| 50.7106
| 1.09147
| 5
| 3
| 21
| 86.23
|
N=CNS(=O)(=O)OCCC(=O)C#C
|
C#CC(=O)CCOS(=O)(=O)NC=N
| false
|
CCCC(C)(C)CCCC(C)CC
| 204.207
| 45.2482
| -0.96313
| 5
| 2
| 21
| 96.32
|
|
CC(=C)C1=CC(CO1)C1=CSC=C1
|
C=C(C)C1=CC(c2ccsc2)CO1
| false
|
CC(C)C1CCC(C2CCCC2)C1
|
C1=CC(c2ccsc2)CO1
| 192.283
| 55.909
| 3.3219
| 2
| 0
| 25
| 9.23
|
NC1=C2SC(CC=O)=NN2C=C1Cl
|
Nc1c(Cl)cn2nc(CC=O)sc12
| false
|
CCCC1CC2CC(C)C(C)C2C1
|
c1cc2scnn2c1
| 215.665
| 52.2594
| 1.3728
| 5
| 1
| 19
| 60.39
|
C=CC1=C(OCCON=C)N=CS1
|
C=Cc1scnc1OCCON=C
| false
|
CCCCCCC1CCCC1CC
|
c1cscn1
| 198.247
| 53.201
| 1.7971
| 5
| 0
| 23
| 43.71
|
CN1CC2NC2COC2=CN=C1S2
|
CN1CC2NC2COc2cnc1s2
| false
|
CC1CC2CC2CCC2CCC1C2
|
c1nc2sc1OCC1NC1CN2
| 197.263
| 51.5907
| 0.3121
| 5
| 1
| 24
| 47.3
|
CNC1(C(C)C1CC#C)S(N)(=O)=O
|
C#CCC1C(C)C1(NC)S(N)(=O)=O
| false
|
CCCC1C(C)C1(CC)C(C)(C)C
|
C1CC1
| 202.279
| 51.0019
| -0.5202
| 3
| 2
| 27
| 72.19
|
CCC1NS(=O)(=O)OCC1NC=N
|
CCC1NS(=O)(=O)OCC1NC=N
| true
|
CCCC1CCC(C)(C)CC1CC
|
O=S1(=O)NCCCO1
| 207.255
| 47.7939
| -0.80513
| 4
| 3
| 26
| 91.28
|
OC1(CCOC(=C)C1)S(=O)(=O)C#N
|
C=C1CC(O)(S(=O)(=O)C#N)CCO1
| false
|
CCC(C)(C)C1(C)CCCC(C)C1
|
C=C1CCCCO1
| 203.219
| 43.8086
| -0.10502
| 5
| 1
| 22
| 87.39
|
CNC1=CN(C(=O)N1)C1=CC=CS1
|
CNc1cn(-c2cccs2)c(=O)[nH]1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
O=c1[nH]ccn1-c1cccs1
| 195.247
| 53.8134
| 1.2688
| 4
| 2
| 22
| 49.82
|
CCS(=O)(=O)CC=CC(N)=CC#N
|
CCS(=O)(=O)CC=CC(N)=CC#N
| true
|
CCCC(C)CCCC(C)(C)CC
| 200.263
| 51.3512
| 0.34348
| 4
| 1
| 25
| 83.95
|
|
CN1C=NC=C1C1=CC(CO)=CS1
|
Cn1cncc1-c1cc(CO)cs1
| false
|
CCC1CCC(C2CCCC2C)C1
|
c1csc(-c2cnc[nH]2)c1
| 194.259
| 52.4438
| 1.6409
| 4
| 1
| 23
| 38.05
|
CC1=COC(C#C)C(=C)S(=O)(=O)O1
|
C#CC1OC=C(C)OS(=O)(=O)C1=C
| false
|
CCC1CCC(C)CC(C)(C)C1C
|
C=C1COC=COS1(=O)=O
| 200.215
| 46.6078
| 0.7398
| 4
| 0
| 21
| 52.6
|
NCCC1=COC2=C(CO1)SC=N2
|
NCCC1=COc2ncsc2CO1
| false
|
CCCC1CCC2CCCC2CC1
|
C1=COc2ncsc2CO1
| 198.247
| 49.2854
| 1.2423
| 5
| 1
| 23
| 57.37
|
CC1=C(N)CN2C=C(Cl)C(=O)N=C12
|
CC1=C(N)Cn2cc(Cl)c(=O)nc21
| false
|
CC1CC2CC(C)C(C)C2CC1C
|
O=c1ccn2c(n1)C=CC2
| 197.625
| 50.2884
| 0.6
| 4
| 1
| 21
| 60.91
|
CC=CS(=O)(=O)N(N)CC(C)(C)C
|
CC=CS(=O)(=O)N(N)CC(C)(C)C
| true
|
CCCC(C)(C)C(C)CC(C)(C)C
| 206.311
| 54.0822
| 1.0716
| 3
| 1
| 31
| 63.4
|
|
CC1CC2=C(CN1C)C(=N)N(C)S2
|
CC1Cc2sn(C)c(=N)c2CN1C
| false
|
CC1CC2CC(C)C(C)C2CC1C
|
N=c1[nH]sc2c1CNCC2
| 197.307
| 53.7777
| 0.94247
| 4
| 1
| 28
| 32.02
|
CCC1(CC(=O)CCN1)S(N)(=O)=O
|
CCC1(S(N)(=O)=O)CC(=O)CCN1
| false
|
CCC1(C(C)(C)C)CCCC(C)C1
|
O=C1CCNCC1
| 206.267
| 48.3729
| -0.6663
| 4
| 2
| 27
| 89.26
|
S=C1NCC(C2CN12)C1=NNCC1
|
S=C1NCC(C2=NNCC2)C2CN12
| false
|
CC1CCC(C2CCCC2)C2CC12
|
S=C1NCC(C2=NNCC2)C2CN12
| 196.279
| 54.6394
| -0.4758
| 3
| 2
| 25
| 39.43
|
CC1=C(CC2CC2C=C1)S(O)(=O)=O
|
CC1=C(S(=O)(=O)O)CC2CC2C=C1
| false
|
CC1CCC2CC2CC1C(C)(C)C
|
C1=CCC2CC2C=C1
| 200.259
| 49.6026
| 1.7442
| 2
| 1
| 25
| 54.37
|
COC1=NSN=C1CNC1CC1C
|
COc1nsnc1CNC1CC1C
| false
|
CCC1CCCC1CCC1CC1C
|
c1nsnc1CNC1CC1
| 199.279
| 50.8697
| 1.0447
| 5
| 1
| 26
| 47.04
|
CCC(=O)OC1C(N)C2=CSN=C12
|
CCC(=O)OC1c2nscc2C1N
| false
|
CCC(C)CC1C(C)C2CCCC21
|
c1snc2c1CC2
| 198.247
| 48.1664
| 1.1508
| 5
| 1
| 23
| 65.21
|
CN1C(=O)SC(C(N)C#C)=C1CO
|
C#CC(N)c1sc(=O)n(C)c1CO
| false
|
CCC(C)C1CC(C)C(C)C1CC
|
O=c1[nH]ccs1
| 198.247
| 51.2442
| -0.4279
| 5
| 2
| 23
| 68.25
|
C=CS(=O)(=O)CC1C(OC1=O)C#N
|
C=CS(=O)(=O)CC1C(=O)OC1C#N
| false
|
CCC1CC(C)C1CC(C)(C)CC
|
O=C1CCO1
| 201.203
| 42.9668
| -0.39012
| 5
| 0
| 20
| 84.23
|
N1C2C=C3OC=CC13C1=C2N=CS1
|
C1=CC23NC(C=C2O1)c1ncsc13
| false
|
C1CC2C3CC4CCCC4(C3)C2C1
|
C1=CC23NC(C=C2O1)c1ncsc13
| 190.227
| 47.9767
| 1.4241
| 4
| 1
| 19
| 34.15
|
NC1CC(=C)OCC2C1OS2(=O)=O
|
C=C1CC(N)C2OS(=O)(=O)C2CO1
| false
|
CC1CCC2C(CC2(C)C)C(C)C1
|
C=C1CCC2OS(=O)(=O)C2CO1
| 205.235
| 45.2652
| -0.6551
| 5
| 1
| 24
| 78.62
|
CC1NC2=C(C)C(Cl)=CN2N2CC12
|
Cc1c(Cl)cn2c1NC(C)C1CN12
| false
|
CC1CC2C(CC(C)C3CC32)C1C
|
c1cc2n(c1)N1CC1CN2
| 197.669
| 54.1357
| 1.58412
| 3
| 1
| 25
| 19.97
|
CCC12C(CC3CN13)NCS2(=O)=O
|
CCC12C(CC3CN31)NCS2(=O)=O
| false
|
CCC12C(CCC1(C)C)CC1CC12
|
O=S1(=O)CNC2CC3CN3C21
| 202.279
| 48.8435
| -0.4753
| 4
| 1
| 27
| 49.18
|
OC(C=CC#C)C(=O)C1=NSC=C1
|
C#CC=CC(O)C(=O)c1ccsn1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1cnsc1
| 193.227
| 50.4243
| 0.8761
| 4
| 1
| 20
| 50.19
|
CC(C)NC1=CC2=C(N1)SC(C)=N2
|
Cc1nc2cc(NC(C)C)[nH]c2s1
| false
|
CC(C)CC1CC2CC(C)CC2C1
|
c1cc2ncsc2[nH]1
| 195.291
| 57.4664
| 2.75312
| 3
| 2
| 26
| 40.71
|
CCOC1=C(SC(=N1)C(C)=C)C=C
|
C=Cc1sc(C(=C)C)nc1OCC
| false
|
CCCC1CC(C(C)C)CC1CC
|
c1cscn1
| 195.287
| 58.082
| 3.2179
| 3
| 0
| 26
| 22.12
|
CC(=C)C1=C(O)N(SC1=NN)C=C
|
C=Cn1sc(=NN)c(C(=C)C)c1O
| false
|
CCC1CC(CC)C(C(C)C)C1C
|
N=c1cc[nH]s1
| 197.263
| 54.8192
| 1.1632
| 5
| 2
| 24
| 63.54
|
CC1C(=N)NC2(C)CC1(O)S2(=O)=O
|
CC1C(=N)NC2(C)CC1(O)S2(=O)=O
| true
|
CC1CC2(C)CC(C)(C1C)C2(C)C
|
N=C1CC2CC(N1)S2(=O)=O
| 204.251
| 46.918
| -0.57373
| 4
| 3
| 25
| 90.25
|
CN(C)C1=CSC2=C1NC(=O)NO2
|
CN(C)c1csc2c1NC(=O)NO2
| false
|
CC1CCC2CCC(C(C)C)C2C1
|
O=C1NOc2sccc2N1
| 199.235
| 51.4284
| 1.243
| 4
| 2
| 22
| 53.6
|
ClC1=CSC2=C1C=C(N2)C=CC#C
|
C#CC=Cc1cc2c(Cl)csc2[nH]1
| false
|
CCCCC1CC2CCC(C)C2C1
|
c1cc2ccsc2[nH]1
| 207.685
| 59.0527
| 3.5292
| 1
| 1
| 19
| 15.79
|
N#CC1(CCC=NO1)C1=CSC=N1
|
N#CC1(c2cscn2)CCC=NO1
| false
|
CCC1(C2CCCC2)CCCCC1
|
C1=NOC(c2cscn2)CC1
| 193.231
| 48.216
| 1.65818
| 5
| 0
| 20
| 58.27
|
ClC1=C(NC=N)N(C=O)C(=O)C=C1
|
N=CNc1c(Cl)ccc(=O)n1C=O
| false
|
CCCC1C(C)CCC(C)C1CC
|
O=c1cccc[nH]1
| 199.597
| 50.2669
| 0.55897
| 4
| 2
| 19
| 74.95
|
CC12CC1C=C(C2)C1=NSC(O)=C1
|
CC12CC(c3cc(O)sn3)=CC1C2
| false
|
CC1CCC(C2CC3CC3(C)C2)C1
|
C1=C(c2ccsn2)CC2CC12
| 193.271
| 52.5868
| 2.662
| 3
| 1
| 24
| 33.12
|
C1CC2=CON=C2C2=C(O1)SN=N2
|
c1onc2c1CCOc1snnc1-2
| false
|
C1CC2CCCC2C2CCCC2C1
|
c1onc2c1CCOc1snnc1-2
| 195.203
| 44.605
| 1.128
| 6
| 0
| 18
| 61.04
|
CCC1(C)C2OS(=O)(=O)C1C(C)=C2
|
CCC1(C)C2C=C(C)C1S(=O)(=O)O2
| false
|
CCC1(C)C2CC(C)C1C(C)(C)C2
|
O=S1(=O)OC2C=CC1C2
| 202.275
| 49.7358
| 1.4598
| 3
| 0
| 27
| 43.37
|
C=C1C=CCC2CC1C1=C2SN=N1
|
C=C1C=CCC2CC1c1nnsc12
| false
|
CC1CCCC2CC1C1CCCC21
|
C=C1C=CCC2CC1c1nnsc12
| 190.271
| 52.905
| 2.6251
| 3
| 0
| 23
| 25.78
|
OC1(COS1(=O)=O)C1C=CCC1=O
|
O=C1CC=CC1C1(O)COS1(=O)=O
| false
|
CC1CCCC1C1(C)CCC1(C)C
|
O=C1CC=CC1C1COS1(=O)=O
| 204.203
| 42.0756
| -0.8198
| 5
| 1
| 21
| 80.67
|
CN1SC(=O)C=C1CC(O)CC=O
|
Cn1sc(=O)cc1CC(O)CC=O
| false
|
CCCC(C)CC1CC(C)CC1C
|
O=c1cc[nH]s1
| 201.247
| 49.9518
| -0.0608
| 5
| 1
| 24
| 59.3
|
CC12C3NN=CC13CS(=O)(=O)C2=O
|
CC12C(=O)S(=O)(=O)CC13C=NNC32
| false
|
CC1C(C)(C)CC23CCCC2C13C
|
O=C1C2C3NN=CC32CS1(=O)=O
| 200.219
| 44.7495
| -1.0947
| 5
| 1
| 21
| 75.6
|
N1C2C=C3OC=CC13C1=C2SN=N1
|
C1=CC23NC(C=C2O1)c1snnc13
| false
|
C1CC2C3CC4CCCC4(C3)C2C1
|
C1=CC23NC(C=C2O1)c1snnc13
| 191.215
| 45.7717
| 0.8191
| 5
| 1
| 18
| 47.04
|
CC1=C2SC(=NC2=NO1)C(=O)C=O
|
Cc1onc2nc(C(=O)C=O)sc12
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1nc2nocc2s1
| 196.187
| 44.8125
| 0.97432
| 6
| 0
| 17
| 73.06
|
S=C1NC2=NC=CC2(N1)C1CCC1
|
S=C1NC2=NC=CC2(C2CCC2)N1
| false
|
CC1CC2CCCC2(C2CCC2)C1
|
S=C1NC2=NC=CC2(C2CCC2)N1
| 193.275
| 55.5164
| 0.9288
| 2
| 2
| 24
| 36.42
|
CC1=C2C3OCC3C(CO)C2=NS1
|
Cc1snc2c1C1OCC1C2CO
| false
|
CCC1C2CCC2C2C(C)CCC12
|
c1snc2c1C1OCC1C2
| 197.259
| 48.8608
| 1.22852
| 4
| 1
| 24
| 42.35
|
CN1SN=C(C(C)=CC=O)C1=NO
|
CC(=CC=O)c1nsn(C)c1=NO
| false
|
CCCC(C)C1CCC(C)C1CC
|
N=c1cns[nH]1
| 199.235
| 48.1495
| 0.3737
| 6
| 1
| 22
| 67.48
|
CN1CCCN(CCC=NN)C1=S
|
CN1CCCN(CCC=NN)C1=S
| true
|
CCCCCC1CCCC(C)C1C
|
S=C1NCCCN1
| 200.311
| 58.7144
| 0.2434
| 3
| 1
| 29
| 44.86
|
NCC1=C(N)C2=C(CC(N)CN2)S1
|
NCc1sc2c(c1N)NCC(N)C2
| false
|
CCC1CC2CC(C)CCC2C1C
|
c1cc2c(s1)CCCN2
| 198.295
| 56.7919
| 0.0843
| 5
| 4
| 27
| 90.09
|
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