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(=C)OC1=CC(Cl)=CS1
|
C=C(C)Oc1cc(Cl)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 174.652
| 44.771
| 3.3139
| 2
| 0
| 17
| 9.23
|
CC=CS(=O)(=O)N1CC1C
|
CC=CS(=O)(=O)N1CC1C
| true
|
CCCC(C)(C)C1CC1C
|
C1CN1
| 161.226
| 39.9018
| 0.5539
| 2
| 0
| 21
| 37.15
|
CC1=C(CCCO)SC=C1
|
Cc1ccsc1CCCO
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.25
| 44.4628
| 1.98142
| 2
| 1
| 22
| 20.23
|
CCC1=C(O)C(=N)N(C)S1
|
CCc1sn(C)c(=N)c1O
| false
|
CCC1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 158.226
| 40.1875
| 0.83407
| 4
| 2
| 20
| 49.01
|
CCS(=O)(=O)C(=O)C(N)=N
|
CCS(=O)(=O)C(=O)C(=N)N
| false
|
CCC(C)(C)C(C)C(C)C
| 164.186
| 36.3819
| -1.11633
| 4
| 2
| 18
| 101.08
|
|
C=CCC1=C(SC=N1)C#C
|
C#Cc1scnc1CC=C
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 149.218
| 43.95
| 1.8529
| 2
| 0
| 17
| 12.89
|
C#CC1CC2=CSN=C2O1
|
C#CC1Cc2csnc2O1
| false
|
CCC1CC2CCCC2C1
|
c1snc2c1CCO2
| 151.19
| 39.067
| 1.0798
| 3
| 0
| 15
| 22.12
|
CS(=O)(=O)C(CO)CC=O
|
CS(=O)(=O)C(CO)CC=O
| true
|
CCCC(CC)C(C)(C)C
| 166.198
| 36.3986
| -1.0191
| 4
| 1
| 20
| 71.44
|
|
ClC1=CN=CN=C1CC=O
|
O=CCc1ncncc1Cl
| false
|
CCCC1CCCCC1C
|
c1cncnc1
| 156.572
| 36.81
| 0.8714
| 3
| 0
| 15
| 42.85
|
C=NNC1CC=CS1(=O)=O
|
C=NNC1CC=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 160.198
| 39.1495
| -0.1501
| 4
| 1
| 18
| 58.53
|
O=S1(=O)C=NOC11CNC1
|
O=S1(=O)C=NOC12CNC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)C=NOC12CNC2
| 162.17
| 34.0975
| -1.3258
| 5
| 1
| 16
| 67.76
|
NC1=C(Cl)C=CC(Cl)=C1O
|
Nc1c(Cl)ccc(Cl)c1O
| false
|
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 178.018
| 42.5392
| 2.2812
| 2
| 2
| 15
| 46.25
|
O=CCC1=C(SC=C1)C=O
|
O=CCc1ccsc1C=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 154.19
| 39.4745
| 1.302
| 3
| 0
| 16
| 34.14
|
CN1C(=C)CN(C=O)C1=S
|
C=C1CN(C=O)C(=S)N1C
| false
|
CCC1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 156.21
| 42.271
| 0.1888
| 2
| 0
| 18
| 23.55
|
CCC1COC1S(C)(=O)=O
|
CCC1COC1S(C)(=O)=O
| true
|
CCC1CCC1C(C)(C)C
|
C1COC1
| 164.226
| 38.3648
| 0.4135
| 3
| 0
| 22
| 43.37
|
NN1SC(=O)C(CC#C)=C1
|
C#CCc1cn(N)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 154.194
| 41.2664
| -0.2007
| 4
| 1
| 16
| 48.02
|
CC1=NN(SC1=O)N1CC1
|
Cc1nn(N2CC2)sc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1cnn(N2CC2)s1
| 157.198
| 39.062
| -0.43518
| 5
| 0
| 17
| 37.9
|
CCN=C1SC=C(C)N1N
|
CCN=c1scc(C)n1N
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 157.242
| 43.3004
| 0.49242
| 4
| 1
| 21
| 43.31
|
CCOC1=CC(SN1)=NN
|
CCOc1cc(=NN)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 159.214
| 39.5891
| 0.2493
| 4
| 2
| 19
| 63.4
|
CCC1CC1N(O)C(N)=S
|
CCC1CC1N(O)C(N)=S
| true
|
CCC1CC1C(C)C(C)C
|
C1CC1
| 160.242
| 42.5969
| 0.7197
| 2
| 2
| 22
| 49.49
|
CON1SC(C)=CC1=NC
|
CN=c1cc(C)sn1OC
| false
|
CCC1CC(C)CC1CC
|
N=c1ccs[nH]1
| 158.226
| 41.037
| 0.44692
| 4
| 0
| 20
| 26.52
|
O=S1(=O)NC=COC=CN1
|
O=S1(=O)NC=COC=CN1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)NC=COC=CN1
| 162.17
| 34.5562
| -0.617
| 3
| 2
| 16
| 67.43
|
COC1=CC(N)=C(CN)S1
|
COc1cc(N)c(CN)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.226
| 43.1748
| 0.7976
| 4
| 2
| 20
| 61.27
|
NC1=CSC2=C1NCC=C2
|
Nc1csc2c1NCC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sccc2NC1
| 152.222
| 46.2551
| 1.769
| 3
| 2
| 18
| 38.05
|
O=C1CCCS(=O)(=O)NC1
|
O=C1CCCS(=O)(=O)NC1
| true
|
CC1CCCC(C)(C)CC1
|
O=C1CCCS(=O)(=O)NC1
| 163.198
| 36.0305
| -0.7313
| 3
| 1
| 19
| 63.24
|
CC1=NC(C#N)=C(S1)C=O
|
Cc1nc(C#N)c(C=O)s1
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 152.178
| 36.9535
| 1.1357
| 4
| 0
| 14
| 53.75
|
C#CCC#CC1=CC=NS1
|
C#CCC#Cc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 147.202
| 42.442
| 1.5179
| 2
| 0
| 15
| 12.89
|
NCC1=C(SN=C1)C=NO
|
NCc1cnsc1C=NO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 39.3859
| 0.4099
| 5
| 2
| 17
| 71.5
|
CC1OC=CS(=O)(=O)C1O
|
CC1OC=CS(=O)(=O)C1O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)C=COCC1
| 164.182
| 34.6136
| -0.3905
| 4
| 1
| 18
| 63.6
|
CCOS(=O)(=O)C#CCO
|
CCOS(=O)(=O)C#CCO
| true
|
CCCCC(C)(C)CCC
| 164.182
| 35.4076
| -0.6941
| 4
| 1
| 18
| 63.6
|
|
CC(O)CS(=O)(=O)CC#N
|
CC(O)CS(=O)(=O)CC#N
| true
|
CCCC(C)(C)CC(C)C
| 163.198
| 35.9476
| -0.69442
| 4
| 1
| 19
| 78.16
|
|
CNNS(=O)(=O)C1CC1N
|
CNNS(=O)(=O)C1CC1N
| true
|
CCCC(C)(C)C1CC1C
|
C1CC1
| 165.218
| 37.4956
| -1.8602
| 4
| 3
| 21
| 84.22
|
CC1=CC(C)=NNC(=S)N1
|
CC1=CC(C)=NNC(=S)N1
| true
|
CC1CCC(C)CC(C)C1
|
S=C1NC=CC=NN1
| 155.226
| 45.7354
| 0.7438
| 2
| 2
| 19
| 36.42
|
NC(=S)N1OCCC1C=C
|
C=CC1CCON1C(N)=S
| false
|
CCC1CCCC1C(C)C
|
C1CNOC1
| 158.226
| 43.1784
| 0.4219
| 2
| 1
| 20
| 38.49
|
S=C(N1CC1)N1CCCN1
|
S=C(N1CC1)N1CCCN1
| true
|
CC(C1CCCC1)C1CC1
|
S=C(N1CC1)N1CCCN1
| 157.242
| 43.4967
| -0.2028
| 2
| 1
| 21
| 18.28
|
CC1CC(C)S(=O)(=O)CN1
|
CC1CC(C)S(=O)(=O)CN1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)CCCNC1
| 163.242
| 40.4635
| 0.129
| 3
| 1
| 23
| 46.17
|
CNC1=C(Cl)C(=CS1)C#C
|
C#Cc1csc(NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 171.652
| 46.8107
| 2.4245
| 2
| 1
| 16
| 12.03
|
CC1=C2OC=C(Cl)C2=CN1
|
Cc1[nH]cc2c(Cl)coc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2c[nH]cc2o1
| 155.584
| 40.3117
| 2.72272
| 1
| 1
| 16
| 28.93
|
CC1=NSC(O)=C1CCO
|
Cc1nsc(O)c1CCO
| false
|
CCCC1C(C)CCC1C
|
c1cnsc1
| 159.21
| 39.3056
| 0.69192
| 4
| 2
| 19
| 53.35
|
NC1=C(OCC=C)N=CS1
|
C=CCOc1ncsc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 156.21
| 42.2184
| 1.2901
| 4
| 1
| 18
| 48.14
|
NC(=S)NC=NC(=C)CO
|
C=C(CO)N=CNC(N)=S
| false
|
CCC(C)CCCC(C)C
| 159.214
| 44.6389
| -0.6461
| 3
| 3
| 19
| 70.64
|
|
ClC1=C(Cl)C(=N)C=CC=C1
|
N=c1ccccc(Cl)c1Cl
| false
|
CC1CCCCC(C)C1C
|
N=c1cccccc1
| 174.03
| 42.3167
| 2.47287
| 1
| 1
| 15
| 23.85
|
CCCC1=CCOS1(=O)=O
|
CCCC1=CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCO1
| 162.21
| 37.8628
| 1.0304
| 3
| 0
| 20
| 43.37
|
CNC1=C(NC(=O)S1)C=C
|
C=Cc1[nH]c(=O)sc1NC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 156.21
| 44.5774
| 1.1211
| 3
| 2
| 18
| 44.89
|
CC(C)NCC1=CC=CS1
|
CC(C)NCc1cccs1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 155.266
| 46.2947
| 2.2461
| 2
| 1
| 23
| 12.03
|
CCC(=N)NC(=S)NC=C
|
C=CNC(=S)NC(=N)CC
| false
|
CCCC(C)CC(C)CC
| 157.242
| 47.0841
| 0.98127
| 2
| 3
| 21
| 47.91
|
|
NC(=S)N(C=N)C(=C)C#N
|
C=C(C#N)N(C=N)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 154.198
| 42.1611
| 0.17635
| 3
| 2
| 16
| 76.9
|
|
NC(=S)NC1CNCC=C1
|
NC(=S)NC1C=CCNC1
| false
|
CC(C)CC1CCCCC1
|
C1=CCNCC1
| 157.242
| 45.7188
| -0.6524
| 2
| 3
| 21
| 50.08
|
NC1=CC(Cl)=C(CC#N)O1
|
N#CCc1oc(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 156.572
| 37.4474
| 1.58128
| 3
| 1
| 15
| 62.95
|
NC12CN(C1)C1=CSN=C21
|
NC12CN(C1)c1csnc12
| false
|
CC12CC(C1)C1CCCC12
|
c1snc2c1N1CC2C1
| 153.21
| 40.1924
| 0.1307
| 4
| 1
| 17
| 42.15
|
CC1=NC2=C(C=CS2)C1=C
|
C=C1C(C)=Nc2sccc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C=Nc2sccc21
| 149.218
| 46.122
| 2.8673
| 2
| 0
| 17
| 12.36
|
CC1=CS(=O)(=O)OC=CC1
|
CC1=CS(=O)(=O)OC=CC1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCC=CO1
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CNC1=C(CN)C(N)=CS1
|
CNc1scc(N)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.242
| 46.1695
| 0.8307
| 4
| 3
| 21
| 64.07
|
CC1=COC(C2CO2)=C1Cl
|
Cc1coc(C2CO2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1coc(C2CO2)c1
| 158.584
| 37.148
| 2.31272
| 2
| 0
| 17
| 25.67
|
CC1=CC(C)=C(S1)C1CN1
|
Cc1cc(C)c(C2CN2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(C2CN2)c1
| 153.25
| 44.5367
| 2.00924
| 2
| 1
| 21
| 21.94
|
OC1=CSC2=C1CCOC2
|
Oc1csc2c1CCOC2
| false
|
CC1CCC2CCCCC12
|
c1cc2c(s1)COCC2
| 156.206
| 39.3438
| 1.5264
| 3
| 1
| 18
| 29.46
|
O=CC1CC2OC2S1(=O)=O
|
O=CC1CC2OC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2OC21
| 162.166
| 32.0498
| -0.9027
| 4
| 0
| 16
| 63.74
|
CC(O)C1=CSC=C1C#N
|
CC(O)c1cscc1C#N
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 153.206
| 39.6678
| 1.67308
| 3
| 1
| 17
| 44.02
|
CC(C)CS(=O)(=O)C(C)=O
|
CC(=O)S(=O)(=O)CC(C)C
| false
|
CC(C)CC(C)(C)C(C)C
| 164.226
| 39.3058
| 0.6037
| 3
| 0
| 22
| 51.21
|
|
CCC1CC1(C)S(O)(=O)=O
|
CCC1CC1(C)S(=O)(=O)O
| false
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 164.226
| 38.3516
| 1.0628
| 2
| 1
| 22
| 54.37
|
NN1CCCCCNC1=S
|
NN1CCCCCNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NCCCCCN1
| 159.258
| 45.3451
| 0.2205
| 2
| 2
| 23
| 41.29
|
CC1NS(=O)(=O)C(C)C1O
|
CC1NS(=O)(=O)C(C)C1O
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCN1
| 165.214
| 36.9863
| -0.9427
| 3
| 2
| 21
| 66.4
|
C1C=NOC1C1=NSC=C1
|
C1=NOC(c2ccsn2)C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NOC(c2ccsn2)C1
| 154.194
| 39.049
| 1.5903
| 4
| 0
| 16
| 34.48
|
ClC1=C(C=NOC1=O)C#C
|
C#Cc1cnoc(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cccno1
| 155.54
| 35.718
| 0.6695
| 3
| 0
| 12
| 43.1
|
C1NC=NCC2=C1SC=N2
|
C1=NCc2ncsc2CN1
| false
|
C1CCC2CCCC2CC1
|
C1=NCc2ncsc2CN1
| 153.21
| 41.1497
| 0.7746
| 4
| 1
| 17
| 37.28
|
CNC(=S)N1C=CNC1=O
|
CNC(=S)n1cc[nH]c1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1[nH]cc[nH]1
| 157.198
| 42.1084
| -0.4712
| 3
| 2
| 17
| 49.82
|
O=C1NSN=C1C1CCC1
|
O=c1[nH]snc1C1CCC1
| false
|
CC1CCCC1C1CCC1
|
O=c1[nH]snc1C1CCC1
| 156.21
| 39.3267
| 1.0989
| 3
| 1
| 18
| 45.75
|
CC(C=NN=C)S(O)(=O)=O
|
C=NN=CC(C)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 164.186
| 39.0516
| -0.0509
| 4
| 1
| 18
| 79.09
|
|
CC1(C)CN(C=O)C(=S)N1
|
CC1(C)CN(C=O)C(=S)N1
| true
|
CCC1CC(C)(C)CC1C
|
S=C1NCCN1
| 158.226
| 42.5827
| 0.1115
| 2
| 1
| 20
| 32.34
|
ONS(=O)(=O)C1C=CC=C1
|
O=S(=O)(NO)C1C=CC=C1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CCC=C1
| 161.182
| 35.91
| -0.2104
| 3
| 2
| 17
| 66.4
|
CC1NC2=CSC(C#C)=C12
|
C#Cc1scc2c1C(C)N2
| false
|
CCC1CCC2CC(C)C12
|
c1scc2c1CN2
| 149.218
| 44.2917
| 2.2159
| 2
| 1
| 17
| 12.03
|
CCCC1=CC(Cl)=CN=N1
|
CCCc1cc(Cl)cnn1
| false
|
CCCC1CCCC(C)C1
|
c1ccnnc1
| 156.616
| 41.037
| 2.0825
| 2
| 0
| 19
| 25.78
|
CC1OC2(CC2)CS1(=O)=O
|
CC1OC2(CC2)CS1(=O)=O
| true
|
CC1CC2(CC2)CC1(C)C
|
O=S1(=O)COC2(CC2)C1
| 162.21
| 36.2988
| 0.31
| 3
| 0
| 20
| 43.37
|
CC1C2OC3=C(C=CS3)C12
|
CC1C2Oc3sccc3C12
| false
|
CC1C2CC3CCCC3C12
|
c1cc2c(s1)OC1CC21
| 152.218
| 40.64
| 2.2424
| 2
| 0
| 18
| 9.23
|
CC1C(O)C1(C)NC(N)=S
|
CC1C(O)C1(C)NC(N)=S
| true
|
CC(C)CC1(C)C(C)C1C
|
C1CC1
| 160.242
| 43.4969
| -0.4111
| 2
| 3
| 22
| 58.28
|
OS(=O)(=O)C1=CC=CC=N1
|
O=S(=O)(O)c1ccccn1
| false
|
CC(C)(C)C1CCCCC1
|
c1ccncc1
| 159.166
| 34.0516
| 0.3283
| 3
| 1
| 15
| 67.26
|
NCC1=CC2=C(O1)SC=N2
|
NCc1cc2ncsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2o1
| 154.194
| 39.7774
| 1.348
| 4
| 1
| 16
| 52.05
|
CCC1CNC1S(O)(=O)=O
|
CCC1CNC1S(=O)(=O)O
| false
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 165.214
| 37.1203
| -0.1703
| 3
| 2
| 21
| 66.4
|
NC1=C(NC=C1Cl)C1CN1
|
Nc1c(Cl)c[nH]c1C1CN1
| false
|
CC1CCC(C2CC2)C1C
|
c1c[nH]c(C2CN2)c1
| 157.604
| 40.9588
| 0.8946
| 2
| 3
| 18
| 63.75
|
CC1(CC1)C1=C(Cl)C=NN1
|
CC1(c2[nH]ncc2Cl)CC1
| false
|
CC1CCCC1C1(C)CC1
|
c1cc(C2CC2)[nH]n1
| 156.616
| 40.1837
| 2.1146
| 1
| 1
| 19
| 28.68
|
CN1C(N)=CS(=O)(=O)C1=N
|
CN1C(=N)S(=O)(=O)C=C1N
| false
|
CC1CC(C)(C)C(C)C1C
|
N=C1NC=CS1(=O)=O
| 161.186
| 36.6799
| -0.96103
| 4
| 2
| 17
| 87.25
|
CN1N=C2C=CSN2C1=O
|
Cn1nc2ccsn2c1=O
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]nc2ccsn12
| 155.182
| 38.31
| 0.0945
| 5
| 0
| 15
| 39.3
|
CC1NC(=S)NC(=N)C1=C
|
C=C1C(=N)NC(=S)NC1C
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1CNC(=S)NC1=N
| 155.226
| 45.1981
| 0.38607
| 2
| 3
| 19
| 47.91
|
OCC1=CC=C(NC=O)S1
|
O=CNc1ccc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 157.194
| 39.9285
| 0.8087
| 3
| 2
| 17
| 49.33
|
ClC1=CNC(OCC#C)=C1
|
C#CCOc1cc(Cl)c[nH]1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 155.584
| 40.1307
| 1.6801
| 1
| 1
| 16
| 25.02
|
NC(=S)NN=COC1CC1
|
NC(=S)NN=COC1CC1
| true
|
CC(C)CCCCC1CC1
|
C1CC1
| 159.214
| 42.5201
| -0.0581
| 3
| 2
| 19
| 59.64
|
CN1N=CC2=C1C(=O)SN2
|
Cn1ncc2[nH]sc(=O)c21
| false
|
CC1CCC2CCC(C)C12
|
O=c1s[nH]c2cn[nH]c12
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
N=C1NNCC2=C1C=CS2
|
N=C1NNCc2sccc21
| false
|
CC1CCCC2CCCC12
|
N=C1NNCc2sccc21
| 153.21
| 41.1231
| 0.68127
| 3
| 3
| 17
| 47.91
|
CC=C1CC2=C(O1)N=NS2
|
CC=C1Cc2snnc2O1
| false
|
CCC1CC2CCCC2C1
|
C=C1Cc2snnc2O1
| 154.194
| 37.998
| 1.3768
| 4
| 0
| 16
| 35.01
|
N=C1NCC2=CSC=C2N1
|
N=C1NCc2cscc2N1
| false
|
CC1CCC2CCCC2C1
|
N=C1NCc2cscc2N1
| 153.21
| 42.5081
| 1.19797
| 2
| 3
| 17
| 47.91
|
NCC=COCS(N)(=O)=O
|
NCC=COCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.202
| 37.2536
| -1.2786
| 4
| 2
| 20
| 95.41
|
|
CC#CCC1=CC(=O)SN1
|
CC#CCc1cc(=O)s[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 153.206
| 42.0937
| 1.0022
| 2
| 1
| 17
| 32.86
|
NC(=N)OS(=O)(=O)C1CC1
|
N=C(N)OS(=O)(=O)C1CC1
| false
|
CC(C)CC(C)(C)C1CC1
|
C1CC1
| 164.186
| 34.9409
| -0.61133
| 4
| 2
| 18
| 93.24
|
C=C1C=CC(C=O)S1(=O)=O
|
C=C1C=CC(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
C=C1C=CCS1(=O)=O
| 158.178
| 37.0518
| 0.0522
| 3
| 0
| 16
| 51.21
|
CC1=C(N)C(Cl)=C(S1)C#N
|
Cc1sc(C#N)c(Cl)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 172.64
| 43.1934
| 2.1638
| 3
| 1
| 15
| 49.81
|
CS(=O)(=O)OC=CCC#C
|
C#CCC=COS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 160.194
| 38.5188
| 0.4996
| 3
| 0
| 18
| 43.37
|
|
CC(N)C#CC1=CC=CS1
|
CC(N)C#Cc1cccs1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 151.234
| 44.8464
| 1.4468
| 2
| 1
| 19
| 26.02
|
CCC1=CN(N)C(S1)=NO
|
CCc1cn(N)c(=NO)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 159.214
| 39.1869
| 0.1157
| 5
| 2
| 19
| 63.54
|
CCC(O)CC1=CC=CS1
|
CCC(O)Cc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 156.25
| 44.3208
| 2.0615
| 2
| 1
| 22
| 20.23
|
CNNC(=S)N1C(C)C1C
|
CNNC(=S)N1C(C)C1C
| true
|
CCCC(C)C1C(C)C1C
|
C1CN1
| 159.258
| 45.5564
| 0.0879
| 2
| 2
| 23
| 27.07
|
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