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#CCCC1=CN=CS1
|
CC#CCCc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 151.234
| 43.885
| 2.099
| 2
| 0
| 19
| 12.89
|
CC1CN(C1)C1=CSN=C1
|
CC1CN(c2cnsc2)C1
| false
|
CC1CC(C2CCCC2)C1
|
c1nscc1N1CCC1
| 154.238
| 43.491
| 1.5992
| 3
| 0
| 20
| 16.13
|
CCCN1C=CCNC1=S
|
CCCN1C=CCNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NC=CCN1
| 156.254
| 46.7377
| 1.1002
| 1
| 1
| 22
| 15.27
|
CCCC1=C(O)C=C(C)S1
|
CCCc1sc(C)cc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.25
| 44.7158
| 2.71462
| 2
| 1
| 22
| 20.23
|
NC(=S)N1CC2CCC2O1
|
NC(=S)N1CC2CCC2O1
| true
|
CC(C)C1CC2CCC2C1
|
C1CC2ONCC12
| 158.226
| 41.0884
| 0.2558
| 2
| 1
| 20
| 38.49
|
NC1C2CN2C2=C1N=CS2
|
NC1c2ncsc2N2CC12
| false
|
CC1C2CCCC2C2CC12
|
c1nc2c(s1)N1CC1C2
| 153.21
| 40.1764
| 0.3451
| 4
| 1
| 17
| 41.92
|
CC1=C(O)C=CC(Cl)=C1N
|
Cc1c(O)ccc(Cl)c1N
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 157.6
| 42.2662
| 1.93622
| 2
| 2
| 18
| 46.25
|
CN1CC(C)=CS(=O)(=O)N1
|
CC1=CS(=O)(=O)NN(C)C1
| false
|
CC1CC(C)CC(C)(C)C1
|
O=S1(=O)C=CCNN1
| 162.214
| 38.4425
| -0.33
| 3
| 1
| 20
| 49.41
|
NCCN1SC=C(Cl)C1=N
|
N=c1c(Cl)csn1CCN
| false
|
CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 177.66
| 42.2281
| 0.64117
| 4
| 2
| 18
| 54.8
|
OC1=C(CC=C)SC(=O)N1
|
C=CCc1sc(=O)[nH]c1O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 157.194
| 40.5055
| 0.8705
| 3
| 2
| 17
| 53.09
|
CC(=O)C1=NC(N)=C(N)S1
|
CC(=O)c1nc(N)c(N)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 157.198
| 40.9433
| 0.5101
| 5
| 2
| 17
| 82
|
NC1CC11OS(=O)(=O)C=C1
|
NC1CC12C=CS(=O)(=O)O2
| false
|
CC1CC12CCC(C)(C)C2
|
O=S1(=O)C=CC2(CC2)O1
| 161.182
| 34.4682
| -0.6701
| 4
| 1
| 17
| 69.39
|
CC(C)=CC1=NOC(=O)S1
|
CC(C)=Cc1noc(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1oncs1
| 157.194
| 39.975
| 1.5195
| 4
| 0
| 17
| 43.1
|
CC12CN1C(=S)NC1CC21
|
CC12CN1C(=S)NC1CC12
| false
|
CC1CC2CC2C2(C)CC12
|
S=C1NC2CC2C2CN12
| 154.238
| 42.7397
| 0.3373
| 1
| 1
| 20
| 15.04
|
CC1=CSC2=NC(C)=NN12
|
Cc1nc2scc(C)n2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2sccn2n1
| 153.21
| 40.338
| 1.40764
| 4
| 0
| 17
| 30.19
|
NC1=CC(=N)N(S1)C1CC1
|
N=c1cc(N)sn1C1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
N=c1ccsn1C1CC1
| 155.226
| 40.8471
| 0.94617
| 4
| 2
| 19
| 54.8
|
CC1=CC=C(N)C(O)=C1Cl
|
Cc1ccc(N)c(O)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 157.6
| 42.2662
| 1.93622
| 2
| 2
| 18
| 46.25
|
NC12CC=CC1OS2(=O)=O
|
NC12CC=CC1OS2(=O)=O
| true
|
CC1(C)CC2CCCC21C
|
O=S1(=O)OC2C=CCC21
| 161.182
| 34.4682
| -0.6701
| 4
| 1
| 17
| 69.39
|
CN(C)C1=NC=C(S1)C=C
|
C=Cc1cnc(N(C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 154.238
| 46.532
| 1.8521
| 3
| 0
| 20
| 16.13
|
NCC(=C)C1CN1C(N)=S
|
C=C(CN)C1CN1C(N)=S
| false
|
CCC(C)C1CC1C(C)C
|
C1CN1
| 157.242
| 45.4738
| -0.5709
| 2
| 2
| 21
| 55.05
|
N#CC1=CC2=C(CNC2)S1
|
N#Cc1cc2c(s1)CNC2
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CNC2
| 150.206
| 39.5777
| 1.22298
| 3
| 1
| 16
| 35.82
|
NC1=C(Cl)C=CC=C1CO
|
Nc1c(Cl)cccc1CO
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 157.6
| 41.7872
| 1.4145
| 2
| 2
| 18
| 46.25
|
NC(C#C)C1=CSC(=O)S1
|
C#CC(N)c1csc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1sccs1
| 171.246
| 44.2274
| 0.8028
| 4
| 1
| 15
| 43.09
|
CC1CCS(=O)(=O)N(C)O1
|
CC1CCS(=O)(=O)N(C)O1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)CCCON1
| 165.214
| 36.7138
| -0.0282
| 3
| 0
| 21
| 46.61
|
C=COC1=CS(=O)(=O)OC1
|
C=COC1=CS(=O)(=O)OC1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CCO1
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
CON1NC=C(Cl)C1=NC
|
CN=c1c(Cl)c[nH]n1OC
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH][nH]1
| 161.592
| 37.7837
| 0.0585
| 3
| 1
| 18
| 42.31
|
OCC=NNC1=NSC=C1
|
OCC=NNc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.198
| 41.3145
| 0.5331
| 5
| 2
| 17
| 57.51
|
C=CCCN1C=NSC1=O
|
C=CCCn1cnsc1=O
| false
|
CCCCC1CCCC1C
|
O=c1[nH]cns1
| 156.21
| 41.188
| 0.8809
| 4
| 0
| 18
| 34.89
|
C=CC#CCC1=NSN=C1
|
C=CC#CCc1cnsn1
| false
|
CCCCCC1CCCC1
|
c1cnsn1
| 150.206
| 41.586
| 1.27
| 3
| 0
| 16
| 25.78
|
COC(C)=CC1=CC=NS1
|
COC(C)=Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.222
| 42.774
| 2.1503
| 3
| 0
| 19
| 22.12
|
CCS(=O)(=O)C(=C)OC=C
|
C=COC(=C)S(=O)(=O)CC
| false
|
CCCC(C)C(C)(C)CC
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
CC1=C2CN=CN=C2SN1
|
CC1=C2CN=CN=C2SN1
| true
|
CC1CCC2CCCCC12
|
C1=NCC2=CNSC2=N1
| 153.21
| 44.2207
| 0.9522
| 4
| 1
| 17
| 36.75
|
OC1=CC(Cl)=C(C=N1)C#N
|
N#Cc1cnc(O)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 154.556
| 35.6268
| 1.31228
| 3
| 1
| 13
| 56.91
|
CC1OC=C(C)CS1(=O)=O
|
CC1=COC(C)S(=O)(=O)C1
| false
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CC=COC1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
CC1C=CC2=C1SC(=O)O2
|
CC1C=Cc2oc(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1oc2c(s1)CC=C2
| 154.19
| 40.304
| 1.8316
| 3
| 0
| 16
| 30.21
|
C1OCC1OC1=CC=NS1
|
c1cc(OC2COC2)sn1
| false
|
C1CCC(CC2CCC2)C1
|
c1cc(OC2COC2)sn1
| 157.194
| 37.349
| 0.9207
| 4
| 0
| 17
| 31.35
|
O=C1NC(=CS1)C1CCC1
|
O=c1[nH]c(C2CCC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]c(C2CCC2)cs1
| 155.222
| 41.5317
| 1.7039
| 2
| 1
| 19
| 32.86
|
O=C1C=CSN1CC1CC1
|
O=c1ccsn1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
O=c1ccsn1CC1CC1
| 155.222
| 41.303
| 1.3198
| 3
| 0
| 19
| 22
|
CC12CCCC1NC(=S)N2
|
CC12CCCC1NC(=S)N2
| true
|
CC1CC2CCCC2(C)C1
|
S=C1NC2CCCC2N1
| 156.254
| 44.9134
| 0.7753
| 1
| 2
| 22
| 24.06
|
C=COCOC1=NSC=C1
|
C=COCOc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.194
| 38.891
| 1.6395
| 4
| 0
| 17
| 31.35
|
CC1=NN2C(SN=C2C)=C1
|
Cc1cc2snc(C)n2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sncn2n1
| 153.21
| 40.338
| 1.40764
| 4
| 0
| 17
| 30.19
|
OC1CCCS(=O)(=O)OC1
|
O=S1(=O)CCCC(O)CO1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCCCCO1
| 166.198
| 34.9796
| -0.5125
| 4
| 1
| 20
| 63.6
|
CCOC=NNC(=S)NC
|
CCOC=NNC(=S)NC
| true
|
CCCCCCC(C)CC
| 161.23
| 44.9114
| 0.0601
| 3
| 2
| 21
| 45.65
|
|
CNC(=S)NC(C)C(N)=O
|
CNC(=S)NC(C)C(N)=O
| true
|
CCC(C)CC(C)C(C)C
| 161.23
| 43.4498
| -1.0459
| 2
| 3
| 21
| 67.15
|
|
CC1COC1C1=CSC=N1
|
CC1COC1c1cscn1
| false
|
CC1CCC1C1CCCC1
|
c1nc(C2CCO2)cs1
| 155.222
| 39.971
| 1.8505
| 3
| 0
| 19
| 22.12
|
COS(=O)(=O)NC(C)C#C
|
C#CC(C)NS(=O)(=O)OC
| false
|
CCC(C)CC(C)(C)CC
| 163.198
| 37.3595
| -0.5111
| 3
| 1
| 19
| 55.4
|
|
C=C1OC2=C(SC=C2)C1=C
|
C=c1oc2ccsc2c1=C
| false
|
CC1CC2CCCC2C1C
|
C=c1oc2ccsc2c1=C
| 150.202
| 44.385
| 1.3149
| 2
| 0
| 16
| 13.14
|
CS(=O)(=O)C(=O)C(O)C#C
|
C#CC(O)C(=O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.166
| 34.6906
| -1.4483
| 4
| 1
| 16
| 71.44
|
|
CCN1CCC2=C1N=CS2
|
CCN1CCc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)CCN2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
CC1=CC=C(S1)C(=O)CO
|
Cc1ccc(C(=O)CO)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.206
| 40.4723
| 1.23152
| 3
| 1
| 18
| 37.3
|
NC1CCC2=C1NSC2=N
|
N=c1s[nH]c2c1CCC2N
| false
|
CC1CCC2C(C)CCC12
|
N=c1s[nH]c2c1CCC2
| 155.226
| 39.7738
| 0.50167
| 3
| 3
| 19
| 65.66
|
COS(=O)(=O)OC=CC#C
|
C#CC=COS(=O)(=O)OC
| false
|
CCCCCC(C)(C)CC
| 162.166
| 34.9868
| 0.0411
| 4
| 0
| 16
| 52.6
|
|
CC1=NC=C(S1)C=CCO
|
Cc1ncc(C=CCO)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.222
| 42.9708
| 1.45702
| 3
| 1
| 19
| 33.12
|
CN1C(=S)NC=NC=C1C
|
CC1=CN=CNC(=S)N1C
| false
|
CC1CCCCC(C)C1C
|
S=C1NC=CN=CN1
| 155.226
| 45.7457
| 0.6959
| 2
| 1
| 19
| 27.63
|
CON=C1SN(C)N=C1C
|
CON=c1sn(C)nc1C
| false
|
CCCC1CC(C)CC1C
|
N=c1cn[nH]s1
| 159.214
| 38.394
| 0.25212
| 5
| 0
| 19
| 39.41
|
CC1=NC=NS(=O)(=O)C1=O
|
CC1=NC=NS(=O)(=O)C1=O
| true
|
CC1CCCC(C)(C)C1C
|
O=C1C=NC=NS1(=O)=O
| 160.154
| 35.5278
| -0.6544
| 4
| 0
| 14
| 75.93
|
COS(=O)(=O)C=CCCO
|
COS(=O)(=O)C=CCCO
| true
|
CCCCCC(C)(C)CC
| 166.198
| 36.7716
| -0.1413
| 4
| 1
| 20
| 63.6
|
|
O=S1(=O)CN2CC1NCC2
|
O=S1(=O)CN2CCNC1C2
| false
|
CC1(C)CC2CCCC1C2
|
O=S1(=O)CN2CCNC1C2
| 162.214
| 37.1505
| -1.3964
| 4
| 1
| 20
| 49.41
|
O=C1SC=CN1NC1CC1
|
O=c1sccn1NC1CC1
| false
|
CC1CCCC1CC1CC1
|
O=c1sccn1NC1CC1
| 156.21
| 40.9617
| 0.6157
| 4
| 1
| 18
| 34.03
|
CC=CON1SC(=N)N=C1
|
CC=COn1cnc(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 157.198
| 37.3527
| 0.38627
| 5
| 1
| 17
| 50.9
|
CC(C1CC1)C1=NSC=N1
|
CC(c1ncsn1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1nc(CC2CC2)ns1
| 154.238
| 41.048
| 2.0516
| 3
| 0
| 20
| 25.78
|
O=S1(=O)COC=CC1C#C
|
C#CC1C=COCS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=COC1
| 158.178
| 36.6328
| -0.0956
| 3
| 0
| 16
| 43.37
|
O=C1NC(C#C)=C(S1)C#N
|
C#Cc1[nH]c(=O)sc1C#N
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 150.162
| 37.5897
| 0.28938
| 3
| 1
| 12
| 56.65
|
O=S1(=O)CNCCC11CO1
|
O=S1(=O)CNCCC12CO2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)CNCCC12CO2
| 163.198
| 35.0895
| -0.9215
| 4
| 1
| 19
| 58.7
|
C1CNC2=CSN=C2OC1
|
c1snc2c1NCCCO2
| false
|
C1CCC2CCCC2CC1
|
c1snc2c1NCCCO2
| 156.21
| 40.7157
| 1.3375
| 4
| 1
| 18
| 34.15
|
NC(=S)NC1CC1C=NO
|
NC(=S)NC1CC1C=NO
| true
|
CCCC1CC1CC(C)C
|
C1CC1
| 159.214
| 42.0946
| -0.3319
| 3
| 3
| 19
| 70.64
|
CN1C=C2SC(=O)NC2=N1
|
Cn1cc2sc(=O)[nH]c2n1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2n[nH]cc2s1
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC(N)CS(=O)(=O)NC=C
|
C=CNS(=O)(=O)CC(C)N
| false
|
CCCC(C)(C)CC(C)C
| 164.23
| 40.7689
| -0.6035
| 3
| 2
| 22
| 72.19
|
|
O=C1CN2CC2S(=O)(=O)C1
|
O=C1CN2CC2S(=O)(=O)C1
| true
|
CC1CC2CC2C(C)(C)C1
|
O=C1CN2CC2S(=O)(=O)C1
| 161.182
| 34.1548
| -1.3744
| 4
| 0
| 17
| 54.22
|
CNC(C#C)C1=CSC=C1
|
C#CC(NC)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 151.234
| 44.9527
| 1.6418
| 2
| 1
| 19
| 12.03
|
CC1=C2C(Cl)=CSC2=NS1
|
Cc1snc2scc(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2csnc2s1
| 189.692
| 47.244
| 3.31962
| 3
| 0
| 14
| 12.89
|
CC(CN)C=CS(N)(=O)=O
|
CC(C=CS(N)(=O)=O)CN
| false
|
CCC(C)CCC(C)(C)C
| 164.23
| 40.4656
| -0.6166
| 3
| 2
| 22
| 86.18
|
|
COC1=C(SC=N1)C(C)C
|
COc1ncsc1C(C)C
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 157.238
| 42.755
| 2.2751
| 3
| 0
| 21
| 22.12
|
CC1CC2=CSC=C2CN1
|
CC1Cc2cscc2CN1
| false
|
CC1CCC2CCCC2C1
|
c1scc2c1CCNC2
| 153.25
| 44.3247
| 1.7823
| 2
| 1
| 21
| 12.03
|
CC=C1NC(=O)NC(=S)N1
|
CC=C1NC(=O)NC(=S)N1
| true
|
CCC1CC(C)CC(C)C1
|
C=C1NC(=O)NC(=S)N1
| 157.198
| 41.1581
| 0.035
| 2
| 3
| 17
| 53.16
|
CC1=C(O)SC2=C1CNC2
|
Cc1c(O)sc2c1CNC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)CNC2
| 155.222
| 41.2645
| 1.36532
| 3
| 2
| 19
| 32.26
|
NC(=S)N1CCC1CC=C
|
C=CCC1CCN1C(N)=S
| false
|
CCCC1CCC1C(C)C
|
C1CNC1
| 156.254
| 46.7104
| 0.8804
| 1
| 1
| 22
| 29.26
|
COC(=O)C1=CN=C(C)S1
|
COC(=O)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.194
| 38.1905
| 1.23812
| 4
| 0
| 17
| 39.19
|
O=C1CNN=C2SNC=C12
|
O=C1CNN=C2SNC=C12
| true
|
CC1CCCC2CCCC12
|
O=C1CNN=C2SNC=C12
| 155.182
| 39.2544
| -0.3925
| 5
| 2
| 15
| 53.49
|
CC1=NSC(CCN)=C1Cl
|
Cc1nsc(CCN)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 176.672
| 44.6194
| 1.60612
| 3
| 1
| 19
| 38.91
|
CS(=O)(=O)COC(=C)CO
|
C=C(CO)OCS(C)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 166.198
| 37.0216
| -0.4889
| 4
| 1
| 20
| 63.6
|
|
OC=CC1=C(C=CS1)C#N
|
N#Cc1ccsc1C=CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 151.19
| 40.6968
| 2.14848
| 3
| 1
| 15
| 44.02
|
C1C2CC3=NSC=C3C1N2
|
c1snc2c1C1CC(C2)N1
| false
|
C1CC2CC3CC(C3)C2C1
|
c1snc2c1C1CC(C2)N1
| 152.222
| 40.0997
| 1.1022
| 3
| 1
| 18
| 24.92
|
NN1C(=C)CCN(O)C1=S
|
C=C1CCN(O)C(=S)N1N
| false
|
CC1CCC(C)C(C)C1C
|
C=C1CCNC(=S)N1
| 159.214
| 40.8739
| 0.0556
| 3
| 2
| 19
| 52.73
|
OC1=C2CCCC(N2)=C1Cl
|
Oc1c2[nH]c(c1Cl)CCC2
| false
|
CC1C2CCCC(C2)C1C
|
c1cc2[nH]c1CCC2
| 157.6
| 39.4925
| 1.8624
| 1
| 2
| 18
| 36.02
|
CN=C1SN=CN1CCO
|
CN=c1sncn1CCO
| false
|
CCCC1CCCC1CC
|
N=c1[nH]cns1
| 159.214
| 38.6768
| -0.5326
| 5
| 1
| 19
| 50.41
|
CC1=CN=NC(C#C)=C1Cl
|
C#Cc1nncc(C)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccnnc1
| 152.584
| 39.714
| 1.41972
| 2
| 0
| 15
| 25.78
|
CC1CCCCOS1(=O)=O
|
CC1CCCCOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCCCCO1
| 164.226
| 38.1848
| 0.9052
| 3
| 0
| 22
| 43.37
|
NC1=C2C3CC(N3)C2=CS1
|
Nc1scc2c1C1CC2N1
| false
|
CC1CCC2C3CC(C3)C12
|
c1scc2c1C1CC2N1
| 152.222
| 41.9661
| 1.4194
| 3
| 2
| 18
| 38.05
|
ClC1=CSC2=C1C1CC1O2
|
Clc1csc2c1C1CC1O2
| false
|
CC1CCC2CC3CC3C12
|
c1cc2c(s1)OC1CC21
| 172.636
| 41.103
| 2.6498
| 2
| 0
| 15
| 9.23
|
CN1CC2=CSC(C=O)=C12
|
CN1Cc2csc(C=O)c21
| false
|
CCC1CCC2CC(C)C12
|
c1scc2c1CN2
| 153.206
| 41.8135
| 1.5104
| 3
| 0
| 17
| 20.31
|
CC1C=CC2=C(N)SC=C12
|
CC1C=Cc2c1csc2N
| false
|
CC1CCC2C(C)CCC12
|
C1=Cc2cscc2C1
| 151.234
| 46.1804
| 2.4606
| 2
| 1
| 19
| 26.02
|
C=CC1C(=N)NNS1(=O)=O
|
C=CC1C(=N)NNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
N=C1CS(=O)(=O)NN1
| 161.186
| 36.9029
| -1.04413
| 3
| 3
| 17
| 82.05
|
O=C1C2CC2S(=O)(=O)C1=O
|
O=C1C(=O)S(=O)(=O)C2CC12
| false
|
CC1C2CC2C(C)(C)C1C
|
O=C1C(=O)S(=O)(=O)C2CC12
| 160.15
| 30.8288
| -1.101
| 4
| 0
| 14
| 68.28
|
S=C1NN=CCN1CC#N
|
N#CCN1CC=NNC1=S
| false
|
CCCC1CCCCC1C
|
S=C1NCC=NN1
| 154.198
| 41.4117
| -0.31412
| 3
| 1
| 16
| 51.42
|
O=S1(=O)NCCN1C1CC1
|
O=S1(=O)NCCN1C1CC1
| true
|
CC1(C)CCCC1C1CC1
|
O=S1(=O)NCCN1C1CC1
| 162.214
| 36.6505
| -0.7012
| 2
| 1
| 20
| 49.41
|
CCS(=O)(=O)N1C=CN=C1
|
CCS(=O)(=O)n1ccnc1
| false
|
CCC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 160.198
| 37.0858
| 0.0809
| 4
| 0
| 18
| 51.96
|
CC=CC1=NN(N)C(=O)S1
|
CC=Cc1nn(N)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1[nH]ncs1
| 157.198
| 41.2324
| 0.0517
| 5
| 1
| 17
| 60.91
|
OC1CCCOCS1(=O)=O
|
O=S1(=O)COCCCC1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCCCOC1
| 166.198
| 34.9796
| -0.5125
| 4
| 1
| 20
| 63.6
|
CC=C1CNC(=S)N1C=N
|
CC=C1CNC(=S)N1C=N
| true
|
CCC1CCC(C)C1CC
|
C=C1CNC(=S)N1
| 155.226
| 44.9804
| 0.68737
| 2
| 2
| 19
| 39.12
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.