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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1ONS(=O)(=O)C2CCOC12
|
NCC1ONS(=O)(=O)C2CCOC12
| true
|
CCC1CCC(C)(C)C2CCCC12
|
O=S1(=O)NOCC2OCCC21
| 208.239
| 44.1279
| -1.6642
| 5
| 2
| 25
| 90.65
|
CC(OC1=CNC(S1)=NN)=CC#C
|
C#CC=C(C)Oc1c[nH]c(=NN)s1
| false
|
CCCC(C)CC1CCC(CC)C1
|
N=c1[nH]ccs1
| 195.247
| 51.6381
| 0.7664
| 4
| 2
| 22
| 63.4
|
C=C1CNCC2=CC(=NS2)C#CC1
|
C=C1CC#Cc2cc(sn2)CNC1
| false
|
CC1CCCC2CCC(CCC1)C2
|
C=C1CC#Cc2cc(sn2)CNC1
| 190.271
| 54.4557
| 1.5441
| 3
| 1
| 23
| 24.92
|
O=S1(=O)C=CCN2C=NNC3CC123
|
O=S1(=O)C=CCN2C=NNC3CC321
| false
|
CC1(C)CCCC2CCCC3CC231
|
O=S1(=O)C=CCN2C=NNC3CC321
| 199.235
| 47.5295
| -0.7544
| 5
| 1
| 22
| 61.77
|
CC1C2CC1(C)C1=C2N=CS1(=O)=O
|
CC1C2CC1(C)C1=C2N=CS1(=O)=O
| true
|
CC1C2CC1(C)C1C2CCC1(C)C
|
O=S1(=O)C=NC2=C1C1CC2C1
| 197.259
| 49.8158
| 1.3306
| 3
| 0
| 24
| 46.5
|
OCC12CCNC1C1=NSN=C1N2
|
OCC12CCNC1c1nsnc1N2
| false
|
CCC12CCCC1C1CCCC1C2
|
C1CC2Nc3nsnc3C2N1
| 198.251
| 48.7092
| -0.2709
| 6
| 3
| 23
| 70.07
|
CC(N)CCNC1=C(C=C)N=CS1
|
C=Cc1ncsc1NCCC(C)N
| false
|
CCC1CCCC1CCCC(C)C
|
c1cscn1
| 197.307
| 58.9611
| 1.9353
| 4
| 2
| 28
| 50.94
|
CCN=CC1=C(NOC)C(C)=CS1
|
CCN=Cc1scc(C)c1NOC
| false
|
CCCCC1CCC(C)C1CCC
|
c1ccsc1
| 198.291
| 57.8227
| 2.46862
| 4
| 1
| 27
| 33.62
|
CC=C(C)C1NS(=O)(=O)C(C)C1C
|
CC=C(C)C1NS(=O)(=O)C(C)C1C
| true
|
CCC(C)C1CC(C)(C)C(C)C1C
|
O=S1(=O)CCCN1
| 203.307
| 53.9005
| 1.2788
| 2
| 1
| 30
| 46.17
|
CC1=C2NCC2=CN1C1=CN=CS1
|
Cc1c2c(cn1-c1cncs1)CN2
| false
|
CC1C2CCC2CC1C1CCCC1
|
c1ncc(-n2cc3c(c2)NC3)s1
| 191.259
| 53.5047
| 2.16772
| 4
| 1
| 22
| 29.85
|
CC1C(O)C2=C(NC1=N)SC=C2Cl
|
CC1C(=N)Nc2scc(Cl)c2C1O
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
N=C1CCc2ccsc2N1
| 216.693
| 54.8022
| 2.47377
| 3
| 3
| 22
| 56.11
|
NC(=S)NOC1CCC=CC(=C)C1
|
C=C1C=CCCC(ONC(N)=S)C1
| false
|
CC(C)CCC1CCCCC(C)C1
|
C=C1C=CCCCC1
| 198.291
| 56.9251
| 1.4161
| 2
| 2
| 27
| 47.28
|
OC12CC(=C)CC(NS1(=O)=O)C=C2
|
C=C1CC2C=CC(O)(C1)S(=O)(=O)N2
| false
|
CC1CC2CCC(C)(C1)C(C)(C)C2
|
C=C1CC2C=CC(C1)S(=O)(=O)N2
| 201.247
| 48.3073
| -0.1172
| 3
| 2
| 24
| 66.4
|
O=CN1C2CNC(C12)S(=O)(=O)C=O
|
O=CN1C2CNC(S(=O)(=O)C=O)C21
| false
|
CCC1C2CCC(C(C)(C)CC)C12
|
C1NCC2NC12
| 204.207
| 42.94
| -2.2701
| 5
| 1
| 21
| 83.32
|
CC1=NN(C(=C)CC=C1)S(C)(=O)=O
|
C=C1CC=CC(C)=NN1S(C)(=O)=O
| false
|
CC1CCCC(C)C(C(C)(C)C)C1
|
C=C1CC=CC=NN1
| 200.263
| 52.6888
| 1.0975
| 3
| 0
| 25
| 49.74
|
NS(=O)(=O)C1COC2=CCNC2C1
|
NS(=O)(=O)C1COC2=CCNC2C1
| true
|
CC(C)(C)C1CCC2CCCC2C1
|
C1=C2OCCCC2NC1
| 204.251
| 47.3379
| -1.0805
| 4
| 2
| 25
| 81.42
|
C1CC(C1)C1C=CN2C=CSC2=N1
|
C1=CN2C=CC(C3CCC3)N=C2S1
| false
|
C1CC(C2CCC3CCCC3C2)C1
|
C1=CN2C=CC(C3CCC3)N=C2S1
| 192.287
| 56.274
| 2.5584
| 3
| 0
| 25
| 15.6
|
CCCC12CS(=O)(=O)NN1C2C=C
|
C=CC1N2NS(=O)(=O)CC12CCC
| false
|
CCCC12CC(C)(C)CC1C2CC
|
O=S1(=O)CC2CN2N1
| 202.279
| 50.3855
| 0.2435
| 3
| 1
| 27
| 49.18
|
C1NC2CC=CC1CC1=C2N=CS1
|
C1=CC2CNC(C1)c1ncsc1C2
| false
|
C1CC2CCC(C1)C1CCCC1C2
|
C1=CC2CNC(C1)c1ncsc1C2
| 192.287
| 53.8087
| 1.906
| 3
| 1
| 25
| 24.92
|
CC=NNCC1(CNC(=S)N1)C=C
|
C=CC1(CNN=CC)CNC(=S)N1
| false
|
CCCCCC1(CC)CCC(C)C1
|
S=C1NCCN1
| 198.295
| 58.8331
| -0.0158
| 3
| 3
| 27
| 48.45
|
CC(CC#N)C1=C(CO)C(N)=NS1
|
CC(CC#N)c1snc(N)c1CO
| false
|
CCCC(C)C1CCC(C)C1CC
|
c1cnsc1
| 197.263
| 51.0942
| 1.23478
| 5
| 2
| 24
| 82.93
|
NCCC=CCC1=CSC(C=C)=N1
|
C=Cc1nc(CC=CCCN)cs1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cscn1
| 194.303
| 58.7204
| 2.2336
| 3
| 1
| 27
| 38.91
|
COC1=NC2=C(CC(=NN)C2O)S1
|
COc1nc2c(s1)CC(=NN)C2O
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
N=C1Cc2ncsc2C1
| 199.235
| 48.9522
| 0.0559
| 6
| 2
| 22
| 80.73
|
OS(=O)(=O)C1=CCC23CC2NN=C13
|
O=S(=O)(O)C1=CCC23CC2NN=C13
| false
|
CC(C)(C)C1CCC23CC2CCC13
|
C1=CC2=NNC3CC23C1
| 200.219
| 45.6573
| -0.1203
| 4
| 2
| 21
| 78.76
|
CC1=C(Cl)C=NN2C(=N)N(O)C=C12
|
Cc1c(Cl)cnn2c(=N)n(O)cc12
| false
|
CC1CC2C(C)C(C)CCC2C1C
|
N=c1[nH]cc2cccnn12
| 198.613
| 45.9682
| 0.81439
| 5
| 2
| 20
| 66.31
|
CC(CC(N)=CC#N)C1=NSC=C1
|
CC(CC(N)=CC#N)c1ccsn1
| false
|
CCCC(C)CC(C)C1CCCC1
|
c1cnsc1
| 193.275
| 53.0294
| 2.00288
| 4
| 1
| 24
| 62.7
|
COC1=C(N=NS1)C1=NC(C)CN1
|
COc1snnc1C1=NC(C)CN1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1snnc1C1=NCCN1
| 198.251
| 50.4627
| 0.285
| 6
| 1
| 23
| 59.4
|
CC1CC(C)(CO)C2=C1OC=C2Cl
|
CC1CC(C)(CO)c2c(Cl)coc21
| false
|
CCC1(C)CC(C)C2CCC(C)C21
|
c1cc2c(o1)CCC2
| 200.665
| 51.1878
| 2.6902
| 2
| 1
| 26
| 33.37
|
C=CC(C=O)(C#C)S(=O)(=O)C1CN1
|
C#CC(C=C)(C=O)S(=O)(=O)C1CN1
| false
|
CCC(CC)(CC)C(C)(C)C1CC1
|
C1CN1
| 199.231
| 48.5355
| -0.9126
| 4
| 1
| 22
| 73.15
|
CCCNN1C(=O)SC(N)=C1NC
|
CCCNn1c(NC)c(N)sc1=O
| false
|
CCCCC1C(C)CC(C)C1CC
|
O=c1[nH]ccs1
| 202.283
| 57.0568
| 0.4872
| 6
| 3
| 27
| 72.08
|
CC1(C)C2=C(NS1(=O)=O)C=NN2O
|
CC1(C)c2c(cnn2O)NS1(=O)=O
| false
|
CC1CCC2CC(C)(C)C(C)(C)C12
|
O=S1(=O)Cc2[nH]ncc2N1
| 203.223
| 44.98
| 0.1108
| 5
| 2
| 22
| 84.22
|
CCC1OC1(C#C)S(=O)(=O)ON=C
|
C#CC1(S(=O)(=O)ON=C)OC1CC
| false
|
CCCC(C)(C)C1(CC)CC1CC
|
C1CO1
| 203.219
| 46.2818
| 0.0867
| 5
| 0
| 22
| 68.26
|
OCCC1=CSC=C1C1CC1C=O
|
O=CC1CC1c1cscc1CCO
| false
|
CCCC1CCCC1C1CC1CC
|
c1cc(C2CC2)cs1
| 196.271
| 52.0208
| 1.5853
| 3
| 1
| 25
| 37.3
|
CCC1=CC(C)C=C1S(=O)(=O)C=O
|
CCC1=CC(C)C=C1S(=O)(=O)C=O
| true
|
CCC1CC(C)CC1C(C)(C)CC
|
C1=CCC=C1
| 200.259
| 51.2913
| 1.4614
| 3
| 0
| 25
| 51.21
|
CCOCCC=CC1=C(Cl)C=NO1
|
CCOCCC=Cc1oncc1Cl
| false
|
CCCCCCCC1CCCC1C
|
c1cnoc1
| 201.653
| 51.657
| 2.7678
| 3
| 0
| 25
| 35.26
|
O=S1(=O)OC2=COCC22C=CC=C12
|
O=S1(=O)OC2=COCC23C=CC=C31
| false
|
CC1(C)CC2CCCC23CCCC13
|
O=S1(=O)OC2=COCC23C=CC=C31
| 198.199
| 43.6958
| 0.6581
| 4
| 0
| 19
| 52.6
|
CNC1=CN2OCCCCN=C2S1
|
CNC1=CN2OCCCCN=C2S1
| true
|
CCC1CC2CCCCCCC2C1
|
C1=CN2OCCCCN=C2S1
| 199.279
| 54.0607
| 1.1349
| 5
| 1
| 26
| 36.86
|
CC12CCC1S(=O)(=O)C1CC2CO1
|
CC12CCC1S(=O)(=O)C1CC2CO1
| true
|
CC1(C)C2CCC(C2)C2(C)CCC12
|
O=S1(=O)C2CC(CO2)C2CCC21
| 202.275
| 47.8958
| 0.9461
| 3
| 0
| 27
| 43.37
|
N#CC1(NCC2NC12)C1=CSC=N1
|
N#CC1(c2cscn2)NCC2NC21
| false
|
CCC1(C2CCCC2)CCC2CC21
|
c1nc(C2NCC3NC32)cs1
| 192.247
| 48.1194
| -0.19442
| 5
| 2
| 21
| 70.65
|
CC1=CSC(=O)N1C1=NOC=C1Cl
|
Cc1csc(=O)n1-c1nocc1Cl
| false
|
CC1CCCC1C1C(C)CCC1C
|
O=c1sccn1-c1ccon1
| 216.649
| 49.724
| 1.84882
| 5
| 0
| 18
| 48.03
|
CC1=NOCC2=C1S(=O)(=O)C1OC21
|
CC1=NOCC2=C1S(=O)(=O)C1OC21
| true
|
CC1CCCC2C3CC3C(C)(C)C12
|
O=S1(=O)C2=C(CON=C2)C2OC21
| 201.203
| 43.6678
| -0.2001
| 5
| 0
| 20
| 68.26
|
CC1=C2N=C(CC=NO)N=C2SN1
|
Cc1[nH]sc2nc(CC=NO)nc1-2
| false
|
CCCCC1CC2CCC(C)C2C1
|
c1nc2c[nH]sc-2n1
| 196.235
| 49.6012
| 1.28192
| 5
| 2
| 21
| 74.16
|
NC(=S)N1N2CC2C2(N)C=CC=C12
|
NC(=S)N1C2=CC=CC2(N)C2CN21
| false
|
CC(C)C1C2CC2C2(C)CCCC12
|
C1=CC2C(=C1)NN1CC21
| 194.263
| 53.2598
| -0.704
| 3
| 2
| 23
| 58.29
|
C=C(CC#N)S(=O)(=O)CC=CC#C
|
C#CC=CCS(=O)(=O)C(=C)CC#N
| false
|
CCCCCC(C)(C)C(C)CCC
| 195.243
| 51.1298
| 1.01798
| 3
| 0
| 22
| 57.93
|
|
CC1C2CC1(CN)C1=C(O2)C=NS1
|
CC1C2CC1(CN)c1sncc1O2
| false
|
CCC12CC(CC3CCCC31)C2C
|
c1nsc2c1OC1CC2C1
| 196.275
| 51.0434
| 1.1404
| 4
| 1
| 25
| 48.14
|
CC1(C)CC2=C(O)SC(=NN=C)N12
|
C=NN=c1sc(O)c2n1C(C)(C)C2
| false
|
CCCC1CC(C)C2CC(C)(C)C12
|
N=c1scc2n1CC2
| 197.263
| 52.1118
| 1.0627
| 5
| 1
| 24
| 49.88
|
CC(=N)NC1=CCC2C1OS2(=O)=O
|
CC(=N)NC1=CCC2C1OS2(=O)=O
| true
|
CC(C)CC1CCC2C1CC2(C)C
|
O=S1(=O)OC2C=CCC21
| 202.235
| 46.8172
| -0.04203
| 4
| 2
| 23
| 79.25
|
CC(C1CCC1C)N1SC=NC1=O
|
CC1CCC1C(C)n1scnc1=O
| false
|
CC1CCCC1C(C)C1CCC1C
|
O=c1ncsn1CC1CCC1
| 198.291
| 52.973
| 1.9119
| 4
| 0
| 27
| 34.89
|
ON=C(OC1=C(C=CS1)C#C)C=O
|
C#Cc1ccsc1OC(C=O)=NO
| false
|
CCC(CC)CC1CCCC1CC
|
c1ccsc1
| 195.199
| 48.1675
| 1.0948
| 5
| 1
| 18
| 58.89
|
CN1C2=C(NO)C=NC2=CS1(=O)=O
|
CN1C2=C(NO)C=NC2=CS1(=O)=O
| true
|
CCC1CCC2CC(C)(C)C(C)C12
|
O=S1(=O)C=C2N=CC=C2N1
| 201.207
| 45.206
| -0.6222
| 5
| 2
| 20
| 82
|
CNC1(CC(O)C1)C1=CC(Cl)=CN1
|
CNC1(c2cc(Cl)c[nH]2)CC(O)C1
| false
|
CCC1(C2CCC(C)C2)CC(C)C1
|
c1c[nH]c(C2CCC2)c1
| 200.669
| 51.7812
| 1.2375
| 2
| 3
| 26
| 48.05
|
CC(C)(C)OC=NN1CCS1(=O)=O
|
CC(C)(C)OC=NN1CCS1(=O)=O
| true
|
CC(C)(C)CCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 206.267
| 49.8228
| 0.3902
| 4
| 0
| 27
| 58.97
|
C=C1CCCNCC2NC2S1(=O)=O
|
C=C1CCCNCC2NC2S1(=O)=O
| true
|
CC1CCCCCC2CC2C1(C)C
|
C=C1CCCNCC2NC2S1(=O)=O
| 202.279
| 50.8752
| -0.4038
| 4
| 2
| 27
| 68.11
|
OC1CC(=CS(O)(=O)=O)C=C1C#N
|
N#CC1=CC(=CS(=O)(=O)O)CC1O
| false
|
CCC1CC(CC(C)(C)C)CC1C
|
C=C1C=CCC1
| 201.203
| 43.9514
| -0.02732
| 4
| 2
| 20
| 98.39
|
CC(=O)C1=C(OCC1)C1=CC=CS1
|
CC(=O)C1=C(c2cccs2)OCC1
| false
|
CC(C)C1CCCC1C1CCCC1
|
C1=C(c2cccs2)OCC1
| 194.255
| 52.489
| 2.4685
| 3
| 0
| 23
| 26.3
|
NCS(=O)(=O)OCC#CCC=NO
|
NCS(=O)(=O)OCC#CCC=NO
| true
|
CCCCCCCCC(C)(C)CC
| 206.223
| 46.5977
| -0.8975
| 6
| 2
| 23
| 101.98
|
|
OS(=O)(=O)CC12CC(CC1)(N2)C#C
|
C#CC12CCC(CS(=O)(=O)O)(C1)N2
| false
|
CCC12CCC(CC(C)(C)C)(C1)C2
|
C1CC2CC1N2
| 201.247
| 47.6973
| -0.2279
| 3
| 2
| 24
| 66.4
|
O=S1(=O)OCC23NC2C2COC2C13
|
O=S1(=O)OCC23NC2C2COC2C31
| false
|
CC1(C)CCC23CC2C2CCC2C13
|
O=S1(=O)OCC23NC2C2COC2C31
| 203.219
| 41.5445
| -1.5458
| 5
| 1
| 22
| 74.54
|
CC1CC(N1)C1=CC(=N)N(S1)N=C
|
C=Nn1sc(C2CC(C)N2)cc1=N
| false
|
CCC1CC(C2CC(C)C2)CC1C
|
N=c1cc(C2CCN2)s[nH]1
| 196.279
| 53.0664
| 0.91567
| 5
| 2
| 25
| 53.17
|
CC1(NC2=C(C1=O)C(N)=CS2)C=O
|
CC1(C=O)Nc2scc(N)c2C1=O
| false
|
CCC1(C)CC2CCC(C)C2C1C
|
O=C1CNc2sccc21
| 196.231
| 51.1536
| 0.8961
| 5
| 2
| 21
| 72.19
|
OC1=C2CNCCCNN1C=C2Cl
|
Oc1c2c(Cl)cn1NCCCNC2
| false
|
CC1CC2CCCCCCC1C2C
|
c1cn2cc1CNCCCN2
| 201.657
| 51.6582
| 0.8839
| 4
| 3
| 25
| 49.22
|
NCC#CCCC1CC2=CSC=C12
|
NCC#CCCC1Cc2cscc21
| false
|
CCCCCCC1CC2CCCC12
|
c1scc2c1CC2
| 191.299
| 56.8284
| 2.1301
| 2
| 1
| 26
| 26.02
|
COC(=C(CN)NO)C1=CSC=C1
|
COC(=C(CN)NO)c1ccsc1
| false
|
CCC(CC)C(CC)C1CCCC1
|
c1ccsc1
| 200.263
| 52.2246
| 1.0006
| 5
| 3
| 25
| 67.51
|
CCC1N=CNNS(=O)(=O)C11CC1
|
CCC1N=CNNS(=O)(=O)C12CC2
| false
|
CCC1CCCCC(C)(C)C12CC2
|
O=S1(=O)NNC=NCC12CC2
| 203.267
| 49.7272
| -0.2365
| 4
| 2
| 26
| 70.56
|
NC1=C2NCC(O)C3CN3C2=CS1
|
Nc1scc2c1NCC(O)C1CN21
| false
|
CC1CCC2C1CCC(C)C1CC12
|
c1scc2c1NCCC1CN21
| 197.263
| 54.3619
| 0.3053
| 5
| 3
| 24
| 61.29
|
CC1C#CC2CC2CNC(=S)N1C
|
CC1C#CC2CC2CNC(=S)N1C
| true
|
CC1CCC2CC2CCC(C)C1C
|
S=C1NCC#CC2CC2CN1
| 194.303
| 57.1987
| 0.8343
| 1
| 1
| 27
| 15.27
|
NC1CNC2=C1SC=C2OC(N)=O
|
NC(=O)Oc1csc2c1NCC2N
| false
|
CC(C)CC1CCC2C(C)CCC12
|
c1cc2c(s1)CCN2
| 199.235
| 49.9485
| 0.6309
| 5
| 3
| 22
| 90.37
|
O=CN1OS(=O)(=O)NCCC1C#C
|
C#CC1CCNS(=O)(=O)ON1C=O
| false
|
CCC1CCCC(C)(C)CC1CC
|
O=S1(=O)NCCCNO1
| 204.207
| 43.1485
| -1.3837
| 4
| 1
| 21
| 75.71
|
COS(=O)(=O)C1=CC2C(C)N2CC1
|
COS(=O)(=O)C1=CC2C(C)N2CC1
| true
|
CCC(C)(C)C1CCC2C(C)C2C1
|
C1=CC2CN2CC1
| 203.263
| 48.5848
| 0.3229
| 4
| 0
| 26
| 46.38
|
COC(=CCC=C)N(O)C(=S)NO
|
C=CCC=C(OC)N(O)C(=S)NO
| false
|
CCCCC(CC)C(C)C(C)CC
| 204.251
| 51.0517
| 1.0052
| 4
| 3
| 25
| 64.96
|
|
CC(=C)C1N(O)S(=O)(=O)CC1=NO
|
C=C(C)C1C(=NO)CS(=O)(=O)N1O
| false
|
CCC1CC(C)(C)C(C)C1C(C)C
|
N=C1CNS(=O)(=O)C1
| 206.223
| 45.2358
| -0.2041
| 5
| 2
| 23
| 90.2
|
CC(C)(O)CN=C(NO)S(N)(=O)=O
|
CC(C)(O)CN=C(NO)S(N)(=O)=O
| true
|
CCC(CCC(C)(C)C)C(C)(C)C
| 211.243
| 46.6292
| -1.6194
| 5
| 4
| 26
| 125.01
|
|
C=CC1=CSC=C1C1=CC(=O)NS1
|
C=Cc1cscc1-c1cc(=O)[nH]s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1cc(-c2ccsc2)s[nH]1
| 209.295
| 58.3437
| 2.8079
| 3
| 1
| 20
| 32.86
|
CNC(N=CN)=C(C=C)S(N)(=O)=O
|
C=CC(=C(N=CN)NC)S(N)(=O)=O
| false
|
CCCC(CC)C(CC)C(C)(C)C
| 204.255
| 52.0693
| -1.1636
| 4
| 3
| 25
| 110.57
|
|
O=S1(=O)C2CC2C2N1NC=C2C#N
|
N#CC1=CNN2C1C1CC1S2(=O)=O
| false
|
CCC1CCC2C1C1CC1C2(C)C
|
O=S1(=O)C2CC2C2C=CNN21
| 197.219
| 43.2735
| -0.68542
| 4
| 1
| 20
| 73.2
|
CCC(C(C)=C)C1=CC(Cl)=C(O)S1
|
C=C(C)C(CC)c1cc(Cl)c(O)s1
| false
|
CCC(C(C)C)C1CC(C)C(C)C1
|
c1ccsc1
| 216.733
| 58.8398
| 4.1768
| 2
| 1
| 26
| 20.23
|
OC12CC(C1)OC(=C2)C1=CN=NS1
|
OC12C=C(c3cnns3)OC(C1)C2
| false
|
CC12CC(CC(C3CCCC3)C1)C2
|
C1=C(c2cnns2)OC2CC1C2
| 196.231
| 46.9428
| 0.8027
| 5
| 1
| 21
| 55.24
|
C=C(C1=CSN=C1)C1(CCN1)C=O
|
C=C(c1cnsc1)C1(C=O)CCN1
| false
|
CCC1(C(C)C2CCCC2)CCC1
|
C=C(c1cnsc1)C1CCN1
| 194.259
| 52.5627
| 1.0873
| 4
| 1
| 23
| 41.99
|
CCNC1=C(Cl)C=CC=C1NC=N
|
CCNc1c(Cl)cccc1NC=N
| false
|
CCCC1CCCC(C)C1CCC
|
c1ccccc1
| 197.669
| 58.0221
| 2.79077
| 2
| 3
| 25
| 47.91
|
CC(C)C1=COS(=O)(=O)CC11CN1
|
CC(C)C1=COS(=O)(=O)CC12CN2
| false
|
CC(C)C1CCC(C)(C)CC12CC2
|
O=S1(=O)CC2(C=CO1)CN2
| 203.263
| 48.5265
| 0.2283
| 4
| 1
| 26
| 65.31
|
CNCCC12OC(CS1(=O)=O)C2C
|
CNCCC12OC(CS1(=O)=O)C2C
| true
|
CCCCC12CC(CC1(C)C)C2C
|
O=S1(=O)CC2CC1O2
| 205.279
| 49.0985
| -0.2445
| 4
| 1
| 28
| 55.4
|
CC1(C)CN1S(=O)(=O)NC=CC=O
|
CC1(C)CN1S(=O)(=O)NC=CC=O
| true
|
CCCCCC(C)(C)C1CC1(C)C
|
C1CN1
| 204.251
| 48.0445
| -0.3724
| 3
| 1
| 25
| 66.25
|
N=C1C=CC(NNS(=O)(=O)C#C)=N1
|
C#CS(=O)(=O)NNC1=NC(=N)C=C1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
N=C1C=CC=N1
| 198.207
| 48.3259
| -1.05333
| 4
| 3
| 19
| 94.41
|
CC(C)ONC(=S)NC1=CC=CS1
|
CC(C)ONC(=S)Nc1cccs1
| false
|
CC(C)CCC(C)CC1CCCC1
|
c1ccsc1
| 216.331
| 59.8964
| 2.3745
| 3
| 2
| 25
| 33.29
|
CC(C)C(O)C1=C2CCN=C2SN1
|
CC(C)C(O)C1=C2CCN=C2SN1
| true
|
CC(C)C(C)C1CCC2CCCC21
|
C1=C2CCN=C2SN1
| 198.291
| 55.5165
| 1.311
| 4
| 2
| 27
| 44.62
|
CC1(N)C(=C)CC2=C1C(=NS2)C#C
|
C#Cc1nsc2c1C(C)(N)C(=C)C2
| false
|
CCC1CCC2CC(C)C(C)(C)C12
|
C=C1Cc2cnsc2C1
| 190.271
| 54.4324
| 1.4106
| 3
| 1
| 23
| 38.91
|
NCC1(O)CC2=C(SC(O)=C2)C1=C
|
C=C1c2sc(O)cc2CC1(O)CN
| false
|
CCC1(C)CC2CC(C)CC2C1C
|
C=C1CCc2ccsc21
| 197.259
| 52.726
| 0.7128
| 4
| 3
| 24
| 66.48
|
CCNC1CC2=CSN=C2C(C)=C1
|
CCNC1C=C(C)c2nscc2C1
| false
|
CCCC1CC(C)C2CCCC2C1
|
C1=Cc2nscc2CC1
| 194.303
| 56.9337
| 2.0806
| 3
| 1
| 27
| 24.92
|
N=C1SN2C3C(NC2=N1)C=CC3=O
|
N=c1nc2n(s1)C1C(=O)C=CC1N2
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
N=c1nc2n(s1)C1C(=O)C=CC1N2
| 194.219
| 46.5534
| -0.10183
| 6
| 2
| 19
| 70.77
|
S=C1NN=CC2CCOCC=C2N1
|
S=C1NN=CC2CCOCC=C2N1
| true
|
CC1CCCC2CCCCCC2C1
|
S=C1NN=CC2CCOCC=C2N1
| 197.263
| 54.3704
| 0.3703
| 3
| 2
| 24
| 45.65
|
C1OC(C=NNC2=NSN=C2)C=C1
|
C1=CC(C=NNc2cnsn2)OC1
| false
|
C1CCC(CCCC2CCCC2)C1
|
C1=CC(C=NNc2cnsn2)OC1
| 196.235
| 50.9037
| 0.8908
| 6
| 1
| 21
| 59.4
|
O=S1(=O)OC2=C(COC2)C1=CC#N
|
N#CC=C1C2=C(COC2)OS1(=O)=O
| false
|
CCCC1C2CCCC2CC1(C)C
|
C=C1C2=C(COC2)OS1(=O)=O
| 199.187
| 41.5458
| 0.03818
| 5
| 0
| 18
| 76.39
|
CC1=C(C)C2=C(SN(O)C2=O)N1N
|
Cc1c(C)n(N)c2sn(O)c(=O)c12
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
O=c1[nH]sc2[nH]ccc12
| 199.235
| 50.8839
| 0.43244
| 6
| 2
| 22
| 73.18
|
CC1C2NS(=O)(=O)CCC(=O)OC12
|
CC1C2NS(=O)(=O)CCC(=O)OC12
| true
|
CC1CCC(C)(C)CC2C(C)C2C1
|
O=C1CCS(=O)(=O)NC2CC2O1
| 205.235
| 44.3715
| -0.7604
| 4
| 1
| 24
| 72.47
|
OC1C(O)C1C1=NC(=N)C(Cl)=CO1
|
N=c1nc(C2C(O)C2O)occ1Cl
| false
|
CC1CCC(C2C(C)C2C)CC1C
|
N=c1ccoc(C2CC2)n1
| 202.597
| 42.1223
| -0.37353
| 5
| 3
| 20
| 90.34
|
CC(O)C1CC2CNC2S(=O)(=O)N1
|
CC(O)C1CC2CNC2S(=O)(=O)N1
| true
|
CC(C)C1CC2CCC2C(C)(C)C1
|
O=S1(=O)NCCC2CNC21
| 206.267
| 47.422
| -1.3956
| 4
| 3
| 27
| 78.43
|
OC1=C(OCC#C)C2=CSC=C2N1
|
C#CCOc1c(O)[nH]c2cscc12
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2cscc2[nH]1
| 193.227
| 52.1685
| 1.947
| 3
| 2
| 20
| 45.25
|
CC1(C=CC=C1C1=CSC=C1)C#C
|
C#CC1(C)C=CC=C1c1ccsc1
| false
|
CCC1(C)CCCC1C1CCCC1
|
C1=CCC(c2ccsc2)=C1
| 186.279
| 58.376
| 3.3408
| 1
| 0
| 23
| 0
|
NN1C2CCCNCC2=CNC1=S
|
NN1C(=S)NC=C2CNCCCC21
| false
|
CC1CCC2CCCCCC2C1C
|
S=C1NC=C2CNCCCC2N1
| 198.295
| 55.7348
| -0.3139
| 3
| 3
| 27
| 53.32
|
ONC(=O)C1=C(C=NS1)C#CC=O
|
O=CC#Cc1cnsc1C(=O)NO
| false
|
CCCCC1CCCC1C(C)CC
|
c1cnsc1
| 196.187
| 44.3087
| -0.1875
| 5
| 2
| 17
| 79.29
|
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