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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON=C(C(C)=C)S(=O)(=O)CC#N
|
C=C(C)C(=NOC)S(=O)(=O)CC#N
| false
|
CCCC(C(C)C)C(C)(C)CCC
| 202.235
| 48.6578
| 0.46078
| 5
| 0
| 23
| 79.52
|
|
CCNC1=C(N)C(=O)N(C)S1(=O)=O
|
CCNC1=C(N)C(=O)N(C)S1(=O)=O
| true
|
CCCC1C(C)C(C)C(C)C1(C)C
|
O=C1C=CS(=O)(=O)N1
| 205.239
| 46.5799
| -1.4745
| 5
| 2
| 24
| 92.5
|
N=C1NC=C(CCO1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C1=CNC(=N)OCC1
| false
|
CCC(C)(C)C1CCCC(C)CC1
|
N=C1NC=CCCO1
| 200.219
| 47.2672
| -0.22203
| 4
| 2
| 21
| 79.25
|
NC(=O)C1C(OC1=O)C1=CSC=C1
|
NC(=O)C1C(=O)OC1c1ccsc1
| false
|
CC(C)C1C(C)CC1C1CCCC1
|
O=C1CC(c2ccsc2)O1
| 197.215
| 45.8364
| 0.4475
| 4
| 1
| 20
| 69.39
|
CC1CCC(=O)OCC2=C1SN=N2
|
CC1CCC(=O)OCc2nnsc21
| false
|
CC1CCC(C)C2CCCC2CC1
|
O=C1CCCc2snnc2CO1
| 198.247
| 47.354
| 1.4786
| 5
| 0
| 23
| 52.08
|
CC(NN=CS(N)(=O)=O)C1CCC1
|
CC(NN=CS(N)(=O)=O)C1CCC1
| true
|
CC(CCCC(C)(C)C)C1CCC1
|
C1CCC1
| 205.283
| 51.5379
| -0.0036
| 4
| 2
| 28
| 84.55
|
CC(O)(CN1C(=O)SC=C1N)C#N
|
CC(O)(C#N)Cn1c(N)csc1=O
| false
|
CCC(C)(C)CC1C(C)CCC1C
|
O=c1[nH]ccs1
| 199.235
| 49.2282
| -0.23342
| 6
| 2
| 22
| 92.04
|
O=S1(=O)C=CC2OC12C1=COCO1
|
O=S1(=O)C=CC2OC21C1=COCO1
| false
|
CC1(C)CCC2CC21C1CCCC1
|
O=S1(=O)C=CC2OC21C1=COCO1
| 202.187
| 40.7838
| -0.1307
| 5
| 0
| 19
| 65.13
|
CCOC(C)(C)ON(CC)C(N)=S
|
CCOC(C)(C)ON(CC)C(N)=S
| true
|
CCCC(C)(C)CC(CC)C(C)C
| 206.311
| 55.9554
| 1.2561
| 3
| 1
| 31
| 47.72
|
|
CC(=C)C(=O)N1SC(=O)C(O)=C1C
|
C=C(C)C(=O)n1sc(=O)c(O)c1C
| false
|
CC(C)C(C)C1CC(C)C(C)C1C
|
O=c1cc[nH]s1
| 199.231
| 50.4213
| 1.14012
| 5
| 1
| 22
| 59.3
|
O=C1NC23COS(=O)(=O)C2=CNC13
|
O=C1NC23COS(=O)(=O)C2=CNC13
| true
|
CC1CC23CCC(C)(C)C2CCC13
|
O=C1NC23COS(=O)(=O)C2=CNC13
| 202.191
| 40.7522
| -1.9718
| 5
| 2
| 19
| 84.5
|
CC1COCS(=O)(=O)ON=CC#C1
|
CC1C#CC=NOS(=O)(=O)COC1
| false
|
CC1CCCCCC(C)(C)CCC1
|
O=S1(=O)COCCC#CC=NO1
| 203.219
| 46.2558
| -0.0542
| 5
| 0
| 22
| 64.96
|
CCC1(CC(CNC(N)=S)C1)C#C
|
C#CC1(CC)CC(CNC(N)=S)C1
| false
|
CCC1(CC)CC(CCC(C)C)C1
|
C1CCC1
| 196.319
| 59.0691
| 1.2592
| 1
| 2
| 29
| 38.05
|
OC1=CC2=C(CCC3=C2SN=C3)S1
|
Oc1cc2c(s1)CCc1cnsc1-2
| false
|
CC1CC2CCC3CCCC3C2C1
|
c1cc2c(s1)CCc1cnsc1-2
| 209.295
| 54.4998
| 2.6758
| 4
| 1
| 20
| 33.12
|
CN1CC2=C(C)N=CC(Cl)=C2C1=O
|
Cc1ncc(Cl)c2c1CN(C)C2=O
| false
|
CC1CC2C(C)CCC(C)C2C1C
|
O=C1NCc2cnccc21
| 196.637
| 49.7815
| 1.62902
| 2
| 0
| 22
| 33.2
|
CC(=O)NC1=NC=CS(=O)(=O)NO1
|
CC(=O)NC1=NC=CS(=O)(=O)NO1
| true
|
CC(C)CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CN=CON1
| 205.195
| 43.5322
| -1.1857
| 5
| 2
| 20
| 96.86
|
CC(OC=NN)=CC1=CSC(O)=C1
|
CC(=Cc1csc(O)c1)OC=NN
| false
|
CCCCC(C)CC1CCC(C)C1
|
c1ccsc1
| 198.247
| 53.3992
| 1.7331
| 5
| 2
| 23
| 67.84
|
CC(N)=C1C=CC2CCC2S1(=O)=O
|
CC(N)=C1C=CC2CCC2S1(=O)=O
| true
|
CC(C)C1CCC2CCC2C1(C)C
|
C=C1C=CC2CCC2S1(=O)=O
| 199.275
| 51.4592
| 0.9398
| 3
| 1
| 26
| 60.16
|
CC(N)C1=CSC(=C1)C(=C)CCN
|
C=C(CCN)c1cc(C(C)N)cs1
| false
|
CCCC(C)C1CCC(C(C)C)C1
|
c1ccsc1
| 196.319
| 59.6268
| 2.1298
| 3
| 2
| 29
| 52.04
|
COC12CNC(CC1(C)O)S2(=O)=O
|
COC12CNC(CC1(C)O)S2(=O)=O
| true
|
CCC12CCC(CC1(C)C)C2(C)C
|
O=S1(=O)C2CCC1NC2
| 207.251
| 45.6913
| -1.1721
| 5
| 2
| 26
| 75.63
|
CNNC(=S)N(C=N)C1C(C)C1C
|
CNNC(=S)N(C=N)C1C(C)C1C
| true
|
CCCC(C)C(CC)C1C(C)C1C
|
C1CC1
| 200.311
| 57.5321
| 0.55877
| 3
| 3
| 29
| 51.15
|
CC=CC(N1N=CSC1=N)C(C)=C
|
C=C(C)C(C=CC)n1ncsc1=N
| false
|
CCCC(C(C)C)C1CCCC1C
|
N=c1[nH]ncs1
| 195.291
| 54.6237
| 2.11737
| 4
| 1
| 26
| 41.67
|
CNC(=NC)N1CS(=O)(=O)C(C)N1
|
CN=C(NC)N1CS(=O)(=O)C(C)N1
| false
|
CCC(CC)C1CC(C)C(C)(C)C1
|
O=S1(=O)CNNC1
| 206.271
| 50.6422
| -1.2699
| 4
| 2
| 27
| 73.8
|
CC1C=NN=C(C)CS(=O)(=O)C1=O
|
CC1=NN=CC(C)C(=O)S(=O)(=O)C1
| false
|
CC1CCCC(C)C(C)C(C)(C)C1
|
O=C1CC=NN=CCS1(=O)=O
| 202.235
| 49.5588
| 0.0242
| 5
| 0
| 23
| 75.93
|
OC1C(=O)C2(CCC2S1(=O)=O)C=C
|
C=CC12CCC1S(=O)(=O)C(O)C2=O
| false
|
CCC12CCC1C(C)(C)C(C)C2C
|
O=C1CS(=O)(=O)C2CCC12
| 202.231
| 45.5856
| -0.3629
| 4
| 1
| 23
| 71.44
|
CCC1CCCC2=C1C(Cl)=C(O)N2
|
CCC1CCCc2[nH]c(O)c(Cl)c21
| false
|
CCC1CCCC2CC(C)C(C)C12
|
c1cc2c([nH]1)CCCC2
| 199.681
| 53.4375
| 3.2036
| 1
| 2
| 27
| 36.02
|
NC(CO)C(=CC#C)C1=CN=NS1
|
C#CC=C(c1cnns1)C(N)CO
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1csnn1
| 195.247
| 51.7802
| -0.1257
| 5
| 2
| 22
| 72.03
|
CC1CC2NC2CN1C(=S)N(C)C
|
CC1CC2NC2CN1C(=S)N(C)C
| true
|
CC(C)C(C)C1CC2CC2CC1C
|
C1CC2NC2CN1
| 199.323
| 57.7817
| 0.2675
| 2
| 1
| 30
| 28.42
|
C=C1CC(NNC(=S)N1C=O)C=O
|
C=C1CC(C=O)NNC(=S)N1C=O
| false
|
CCC1CCC(C)C(CC)C(C)C1
|
C=C1CCNNC(=S)N1
| 199.235
| 50.3814
| -0.6912
| 4
| 2
| 22
| 61.44
|
CC(NC=N)=CC1=CSC(CO)=C1
|
CC(=Cc1csc(CO)c1)NC=N
| false
|
CCCC(C)CC1CCC(CC)C1
|
c1ccsc1
| 196.275
| 55.8122
| 1.79787
| 3
| 3
| 25
| 56.11
|
CNCC1=C(Cl)C(OC=C1Cl)=NO
|
CNCc1c(Cl)coc(=NO)c1Cl
| false
|
CCCC1C(C)CCC(CC)C1C
|
N=c1cccco1
| 223.059
| 48.8412
| 1.5957
| 4
| 2
| 21
| 57.76
|
CC1CC(C)(CC=O)NC(=S)NN1
|
CC1CC(C)(CC=O)NC(=S)NN1
| true
|
CCCC1(C)CC(C)CCC(C)C1
|
S=C1NCCCNN1
| 201.295
| 55.1701
| 0.095
| 3
| 3
| 28
| 53.16
|
NC(=S)N1CCC(CNCC#C)C1
|
C#CCNCC1CCN(C(N)=S)C1
| false
|
CCCCCC1CCC(C(C)C)C1
|
C1CCNC1
| 197.307
| 58.1681
| -0.2253
| 2
| 2
| 28
| 41.29
|
N=C1SC=CN1C=C1NC(=O)C=C1
|
N=c1sccn1C=C1C=CC(=O)N1
| false
|
CC1CCC(CC2CCCC2C)C1
|
N=c1sccn1C=C1C=CC(=O)N1
| 193.231
| 49.7194
| 0.51347
| 4
| 2
| 20
| 57.88
|
CC#CC(=C)C1NCC2=CSN=C12
|
C=C(C#CC)C1NCc2csnc21
| false
|
CCCC(C)C1CCC2CCCC21
|
c1snc2c1CNC2
| 190.271
| 54.2847
| 1.8669
| 3
| 1
| 23
| 24.92
|
NC1=NC2CON=C2C(O)S1(=O)=O
|
NC1=NC2CON=C2C(O)S1(=O)=O
| true
|
CC1CC2CCCC2C(C)C1(C)C
|
O=S1(=O)C=NC2CON=C2C1
| 205.195
| 43.724
| -2.1973
| 7
| 2
| 20
| 114.34
|
CCNN1SC=C(N)C1=NC1CC1
|
CCNn1scc(N)c1=NC1CC1
| false
|
CCCC1CCC(C)C1CC1CC1
|
c1cc(=NC2CC2)[nH]s1
| 198.295
| 55.2081
| 0.7583
| 5
| 2
| 27
| 55.34
|
CC1N(N)C(=O)C2=C1C(Cl)=C(C)O2
|
Cc1oc2c(c1Cl)C(C)N(N)C2=O
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
O=C1NCc2ccoc21
| 200.625
| 47.2269
| 1.63192
| 3
| 1
| 22
| 59.47
|
CC(C)N(C)C(=C)C1=C(Cl)C=CO1
|
C=C(c1occc1Cl)N(C)C(C)C
| false
|
CC(C)C(C)C(C)C1CCCC1C
|
c1ccoc1
| 199.681
| 55.651
| 3.2439
| 2
| 0
| 27
| 16.38
|
NC1=CN=C(S1)C1(CO)COCO1
|
Nc1cnc(C2(CO)COCO2)s1
| false
|
CCC1(C2CCC(C)C2)CCCC1
|
c1csc(C2COCO2)n1
| 202.235
| 47.1942
| -0.0828
| 6
| 2
| 23
| 77.6
|
C=C(CC1=CC2CN2S1(=O)=O)C#N
|
C=C(C#N)CC1=CC2CN2S1(=O)=O
| false
|
CCC(C)CC1CC2CC2C1(C)C
|
O=S1(=O)C=CC2CN21
| 196.231
| 46.8668
| 0.36778
| 3
| 0
| 21
| 60.94
|
C=CC1=CCNN=C2ON=C(O1)S2
|
C=CC1=CCNN=C2ON=C(O1)S2
| true
|
CCC1CCCCC2CCC(C1)C2
|
C1=COC2=NOC(=NNC1)S2
| 197.219
| 50.9137
| 0.9815
| 6
| 1
| 20
| 55.21
|
CC1=CC2OC2(C1)C1=CSC(N)=N1
|
CC1=CC2OC2(c2csc(N)n2)C1
| false
|
CC1CCC(C23CC(C)CC2C3)C1
|
C1=CC2OC2(c2cscn2)C1
| 194.259
| 51.4514
| 1.6694
| 4
| 1
| 23
| 51.44
|
CCC1(N)C(C)N2C1C1CN1C2=S
|
CCC1(N)C(C)N2C(=S)N3CC3C21
| false
|
CCC1(C)C(C)C2C(C)C3CC3C21
|
S=C1N2CCC2C2CN12
| 197.307
| 55.3904
| 0.1493
| 2
| 1
| 28
| 32.27
|
O=C1NC2CC3C1S(=O)(=O)C1C2N31
|
O=C1NC2CC3C1S(=O)(=O)C1C2N31
| true
|
CC1CC2CC3C4C2C4C(C)(C)C13
|
O=C1NC2CC3C1S(=O)(=O)C1C2N31
| 200.219
| 42.4585
| -1.9356
| 4
| 1
| 21
| 66.25
|
CNC(=S)N1CC=CC(C)(N)CN1
|
CNC(=S)N1CC=CC(C)(N)CN1
| true
|
CCC(C)C1CCCC(C)(C)CC1
|
C1=CCNNCC1
| 200.311
| 58.0988
| -0.4155
| 3
| 3
| 29
| 53.32
|
CCN=CN1CC(C=C1)S(C)(=O)=O
|
CCN=CN1C=CC(S(C)(=O)=O)C1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C1=CNCC1
| 202.279
| 53.5108
| 0.2771
| 3
| 0
| 27
| 49.74
|
NC1=CNC2=C1C(O)=C(S2)[N+]([O-])=O
|
Nc1c[nH]c2sc([N+](=O)[O-])c(O)c12
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
c1cc2ccsc2[nH]1
| 199.191
| 48.9073
| 1.4254
| 5
| 3
| 18
| 105.18
|
CC1C(N)CON1C(=S)NC1CC1
|
CC1C(N)CON1C(=S)NC1CC1
| true
|
CC1CCC(C(C)CC2CC2)C1C
|
S=C(NC1CC1)N1CCCO1
| 201.295
| 53.9841
| -0.0137
| 3
| 2
| 28
| 50.52
|
CC1(CN2SC=CC2=N1)C(N)C=C
|
C=CC(N)C1(C)CN2SC=CC2=N1
| false
|
CCC(C)C1(C)CC2CCCC2C1
|
C1=CC2=NCCN2S1
| 195.291
| 57.4494
| 1.148
| 4
| 1
| 26
| 41.62
|
CC1C2CNC2CCC=CS1(=O)=O
|
CC1C2CNC2CCC=CS1(=O)=O
| true
|
CC1C2CCC2CCCCC1(C)C
|
O=S1(=O)C=CCCC2NCC2C1
| 201.291
| 52.0365
| 0.6852
| 3
| 1
| 28
| 46.17
|
O=S1(=O)OCC11OCCCCCO1
|
O=S1(=O)OCC12OCCCCCO2
| false
|
CC1(C)CCC12CCCCCCC2
|
O=S1(=O)OCC12OCCCCCO2
| 208.235
| 43.3578
| 0.2173
| 5
| 0
| 25
| 61.83
|
CC(CC#C)=C1CS(=O)(=O)ON=C1
|
C#CCC(C)=C1C=NOS(=O)(=O)C1
| false
|
CCCC(C)C1CCCC(C)(C)C1
|
C=C1C=NOS(=O)(=O)C1
| 199.231
| 49.5138
| 0.672
| 4
| 0
| 22
| 55.73
|
CC1NC(=S)N(CC2CC1O2)C=C
|
C=CN1CC2CC(O2)C(C)NC1=S
| false
|
CCC1CC2CC(C2)C(C)CC1C
|
S=C1NCC2CC(CN1)O2
| 198.291
| 55.3767
| 0.866
| 2
| 1
| 27
| 24.5
|
CC1C=CN=CNC2=C(Cl)C=NN12
|
CC1C=CN=CNc2c(Cl)cnn21
| false
|
CC1CCC2C(C)CCCCCC12
|
C1=CN=CNc2ccnn2C1
| 196.641
| 53.2027
| 2.065
| 4
| 1
| 22
| 42.21
|
CC(C)C(O)CC1=COC(S1)=NO
|
CC(C)C(O)Cc1coc(=NO)s1
| false
|
CCC1CCC(CC(C)C(C)C)C1
|
N=c1occs1
| 203.263
| 48.4833
| 1.1904
| 5
| 2
| 26
| 65.96
|
CNN=C(OC1=CN=C(N)S1)C#C
|
C#CC(=NNC)Oc1cnc(N)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1cscn1
| 196.235
| 52.4821
| 0.2702
| 6
| 2
| 21
| 72.53
|
NC=C1C=NOCC2=C1NSC2=N
|
N=c1s[nH]c2c1CON=CC2=CN
| false
|
CCC1CCCCC2C(C)CCC12
|
C=C1C=NOCc2c1[nH]sc2=N
| 196.235
| 49.9698
| 0.37127
| 5
| 3
| 21
| 87.25
|
CC1=CS(=O)(=O)C2C(C1)N2CCO
|
CC1=CS(=O)(=O)C2C(C1)N2CCO
| true
|
CCCC1C2CC(C)CC(C)(C)C12
|
O=S1(=O)C=CCC2NC21
| 203.263
| 48.6616
| -0.2887
| 4
| 1
| 26
| 57.38
|
CC(C=O)C1=C(CS(=O)(=O)C1)C#N
|
CC(C=O)C1=C(C#N)CS(=O)(=O)C1
| false
|
CCC(C)C1CC(C)(C)CC1CC
|
O=S1(=O)CC=CC1
| 199.231
| 46.5208
| 0.06998
| 4
| 0
| 22
| 75
|
NC(=O)S(=O)(=O)C12CC(C1)C=NN2
|
NC(=O)S(=O)(=O)C12CC(C=NN1)C2
| false
|
CC(C)C(C)(C)C12CCCC(C1)C2
|
C1=NNC2CC1C2
| 203.223
| 45.5859
| -0.8248
| 5
| 2
| 22
| 101.62
|
ClC1=CC2=NC=NCCN2NC1=O
|
O=C1NN2CCN=CN=C2C=C1Cl
| false
|
CC1CC2CCCCCC2CC1C
|
O=C1C=CC2=NC=NCCN2N1
| 198.613
| 49.5787
| -0.1037
| 4
| 1
| 20
| 57.06
|
CS(=O)(=O)N1OC2C3OC2C2C3C12
|
CS(=O)(=O)N1OC2C3OC2C2C3C21
| false
|
CC(C)(C)C1CC2C3CC2C2C3C21
|
N1OC2C3OC2C2C1C32
| 203.219
| 40.9848
| -1.0426
| 4
| 0
| 22
| 55.84
|
C=COC1=C(C=CS1)C(=O)CC=O
|
C=COc1sccc1C(=O)CC=O
| false
|
CCCC(C)C1CCCC1CCC
|
c1ccsc1
| 196.227
| 50.1555
| 2.0421
| 4
| 0
| 21
| 43.37
|
CC(C)NC1=CSC2=C1OCCN2
|
CC(C)Nc1csc2c1OCCN2
| false
|
CC(C)CC1CCC2CCCCC21
|
c1cc2c(s1)NCCO2
| 198.291
| 57.0624
| 2.3727
| 4
| 2
| 27
| 33.29
|
CC(CS(O)(=O)=O)C(C)N=CNN
|
CC(CS(=O)(=O)O)C(C)N=CNN
| false
|
CCCCC(C)C(C)CC(C)(C)C
| 209.271
| 50.8567
| -0.6096
| 4
| 3
| 28
| 104.78
|
|
CCS(=O)(=O)C1=C2CCN2C(N)=C1
|
CCS(=O)(=O)c1cc(N)n2c1CC2
| false
|
CCC(C)(C)C1CC(C)C2CCC21
|
c1cc2n(c1)CC2
| 200.263
| 50.2752
| 0.42
| 4
| 1
| 25
| 65.09
|
O=S1(=O)NC=NCC2N3N=CCC123
|
O=S1(=O)NC=NCC2N3N=CCC231
| false
|
CC1(C)CCCCC2C3CCCC231
|
O=S1(=O)NC=NCC2N3N=CCC231
| 200.223
| 46.8815
| -1.2823
| 5
| 1
| 21
| 73.9
|
CN1C(C2NC2C1=O)C1=CN=CS1
|
CN1C(=O)C2NC2C1c1cncs1
| false
|
CC1C(C)C(C2CCCC2)C2CC12
|
O=C1NC(c2cncs2)C2NC12
| 195.247
| 48.3367
| -0.0034
| 4
| 1
| 22
| 55.14
|
CN1C2=C(OCCC1=O)SC(O)=C2
|
CN1C(=O)CCOc2sc(O)cc21
| false
|
CC1CC2CCCC(C)C(C)C2C1
|
O=C1CCOc2sccc2N1
| 199.231
| 49.5058
| 1.199
| 4
| 1
| 22
| 49.77
|
O=C1CC2CC(O1)C=NNS2(=O)=O
|
O=C1CC2CC(C=NNS2(=O)=O)O1
| false
|
CC1CC2CCCC(C)(C)C(C1)C2
|
O=C1CC2CC(C=NNS2(=O)=O)O1
| 204.207
| 43.4495
| -1.0206
| 5
| 1
| 21
| 84.83
|
CCCCC1=CNC(S1)=NC=NC
|
CCCCc1c[nH]c(=NC=NC)s1
| false
|
CCCCC1CCC(CCCC)C1
|
N=c1[nH]ccs1
| 197.307
| 57.2607
| 1.9776
| 2
| 1
| 28
| 40.51
|
CC=CC1(CN)NC2=C(C)SN=C12
|
CC=CC1(CN)Nc2c1nsc2C
| false
|
CCCC1(CC)CC2C(C)CCC21
|
c1snc2c1NC2
| 195.291
| 56.0201
| 1.60712
| 4
| 2
| 26
| 50.94
|
COCC(CC1=NSN=C1)N1CC1
|
COCC(Cc1cnsn1)N1CC1
| false
|
CCCC(CC1CCCC1)C1CC1
|
c1nsnc1CCN1CC1
| 199.279
| 50.85
| 0.4112
| 5
| 0
| 26
| 38.02
|
NC(=S)NC=C1COC(=O)C(=C)C1
|
C=C1CC(=CNC(N)=S)COC1=O
| false
|
CC(C)CCC1CCC(C)C(C)C1
|
C=C1COC(=O)C(=C)C1
| 198.247
| 52.7201
| 0.2066
| 3
| 2
| 23
| 64.35
|
CCOCCS(=O)(=O)C1=CN=NN1
|
CCOCCS(=O)(=O)c1cnn[nH]1
| false
|
CCCCCC(C)(C)C1CCCC1
|
c1c[nH]nn1
| 205.239
| 44.9285
| -0.3851
| 5
| 1
| 24
| 84.94
|
CC1=C(OC=NC2=CSN=C12)C#C
|
C#CC1=C(C)c2nscc2N=CO1
| false
|
CCC1CCCC2CCCC2C1C
|
C1=Cc2nscc2N=CO1
| 190.227
| 52.778
| 2.1973
| 4
| 0
| 19
| 34.48
|
CC1CC2=CC(Cl)=C(CC(O)=O)N12
|
CC1Cc2cc(Cl)c(CC(=O)O)n21
| false
|
CC(C)CC1C(C)CC2CC(C)C21
|
c1cc2n(c1)CC2
| 199.637
| 49.1968
| 1.8857
| 2
| 1
| 23
| 42.23
|
CC1CON=C1ONC1=NSC=C1
|
CC1CON=C1ONc1ccsn1
| false
|
CC1CCCC1CCC1CCCC1
|
c1cc(NOC2=NOCC2)ns1
| 199.235
| 49.3727
| 1.4664
| 6
| 1
| 22
| 55.74
|
CC1CC(=O)NOS(=O)(=O)N(C)N1
|
CC1CC(=O)NOS(=O)(=O)N(C)N1
| true
|
CC1CCC(C)(C)C(C)CC(C)C1
|
O=C1CCNNS(=O)(=O)ON1
| 209.227
| 43.1252
| -1.4924
| 5
| 2
| 24
| 87.74
|
CC1C2CC(C1C1CO1)N2C(N)=S
|
CC1C(C2CO2)C2CC1N2C(N)=S
| false
|
CC(C)C1C2CC1C(C1CC1)C2C
|
C1C2CC(C3CO3)C1N2
| 198.291
| 53.2114
| 0.3376
| 2
| 1
| 27
| 41.79
|
CC1CS(=O)(=O)C2=COCC12C=O
|
CC1CS(=O)(=O)C2=COCC21C=O
| false
|
CCC12CCCC1C(C)(C)CC2C
|
O=S1(=O)CCC2COC=C21
| 202.231
| 45.4828
| 0.1078
| 4
| 0
| 23
| 60.44
|
O=CC1CNC2=C1C1=C(SC=C1)S2
|
O=CC1CNc2sc3sccc3c21
| false
|
CCC1CCC2CC3CCCC3C12
|
c1cc2c3c(sc2s1)NCC3
| 209.295
| 56.9967
| 2.6708
| 4
| 1
| 20
| 29.1
|
CC1C(OC2=C1NSC2=O)=CCO
|
CC1C(=CCO)Oc2c1[nH]sc2=O
| false
|
CCCC1CC2C(C)CCC2C1C
|
C=C1Cc2[nH]sc(=O)c2O1
| 199.231
| 49.1515
| 0.8085
| 4
| 2
| 22
| 62.32
|
CC1OC=CS(=O)(=O)NCC=C1C
|
CC1=CCNS(=O)(=O)C=COC1C
| false
|
CC1CCCC(C)(C)CCCC1C
|
O=S1(=O)C=COCC=CCN1
| 203.263
| 50.3665
| 0.742
| 3
| 1
| 26
| 55.4
|
OCC1(CCS(=O)(=O)C1)C(=C)C=C
|
C=CC(=C)C1(CO)CCS(=O)(=O)C1
| false
|
CCC(C)C1(CC)CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 202.275
| 52.1266
| 0.5258
| 3
| 1
| 27
| 54.37
|
CN(C(=N)C(C)=C)C1=CN=C(C)S1
|
C=C(C)C(=N)N(C)c1cnc(C)s1
| false
|
CC1CCC(C(C)C(C)C(C)C)C1
|
c1cscn1
| 195.291
| 57.7947
| 2.44109
| 3
| 1
| 26
| 39.98
|
CC1C2=C(OCC1=C)C(Cl)=CN2O
|
C=C1COc2c(Cl)cn(O)c2C1C
| false
|
CC1CCC2C(C)CC(C)C2C1C
|
C=C1COc2cc[nH]c2C1
| 199.637
| 49.6765
| 2.4309
| 3
| 1
| 23
| 34.39
|
CS(=O)(=O)CNCC1=CC=CC1=O
|
CS(=O)(=O)CNCC1=CC=CC1=O
| true
|
CC1CCCC1CCCC(C)(C)C
|
O=C1C=CC=C1
| 201.247
| 49.9435
| -0.3566
| 4
| 1
| 24
| 63.24
|
CC1CS(=O)(=O)CC=C1S(N)(=O)=O
|
CC1CS(=O)(=O)CC=C1S(N)(=O)=O
| true
|
CC1CC(C)(C)CCC1C(C)(C)C
|
O=S1(=O)CC=CCC1
| 225.291
| 49.008
| -0.7767
| 4
| 1
| 24
| 94.3
|
CC(=C)CC(=C)OC1=C(O)SN=C1
|
C=C(C)CC(=C)Oc1cnsc1O
| false
|
CC(C)CC(C)CC1CCCC1C
|
c1cnsc1
| 197.259
| 52.9778
| 2.7074
| 4
| 1
| 24
| 42.35
|
CC1=CC(=O)NOC(=N1)S(C)(=O)=O
|
CC1=CC(=O)NOC(S(C)(=O)=O)=N1
| false
|
CC1CCC(C(C)(C)C)CC(C)C1
|
O=C1C=CN=CON1
| 204.207
| 45.2635
| -0.6478
| 5
| 1
| 21
| 84.83
|
CN1C2CC(C)(C2)C2=C1SC=C2C
|
Cc1csc2c1C1(C)CC(C1)N2C
| false
|
CC1CCC2C(C)C3CC(C)(C3)C12
|
c1cc2c(s1)NC1CC2C1
| 193.315
| 57.833
| 2.92642
| 2
| 0
| 28
| 3.24
|
CC1CCC2=NC(CCN1)=C(C)S2
|
Cc1sc2nc1CCNC(C)CC2
| false
|
CC1CCCC2CC(CC1)CC2C
|
c1sc2nc1CCNCCC2
| 196.319
| 56.3407
| 1.91832
| 3
| 1
| 29
| 24.92
|
CON=CC1(C)CNC(=S)NC=C1
|
CON=CC1(C)C=CNC(=S)NC1
| false
|
CCCCC1(C)CCCC(C)CC1
|
S=C1NC=CCCN1
| 199.279
| 56.4844
| 0.6163
| 3
| 2
| 26
| 45.65
|
CC1(C)CC(ON=C)ON1C(N)=S
|
C=NOC1CC(C)(C)N(C(N)=S)O1
| false
|
CCCC1CC(C(C)C)C(C)(C)C1
|
C1CNOC1
| 203.267
| 52.8274
| 0.6042
| 4
| 1
| 26
| 60.08
|
OC1C2(CC2)COC(C=O)S1(=O)=O
|
O=CC1OCC2(CC2)C(O)S1(=O)=O
| false
|
CCC1CCC2(CC2)C(C)C1(C)C
|
O=S1(=O)COCC2(CC2)C1
| 206.219
| 42.3976
| -0.945
| 5
| 1
| 23
| 80.67
|
O=S1(=O)CC2NC3(C=CC1C23)C#C
|
C#CC12C=CC3C1C(CS3(=O)=O)N2
| false
|
CCC12CCC3C1C(CC3(C)C)C2
|
O=S1(=O)CC2NC3C=CC1C32
| 195.243
| 48.6925
| -0.6868
| 3
| 1
| 22
| 46.17
|
CC1C2NCS(=O)(=O)C3CC2N1C3
|
CC1C2NCS(=O)(=O)C3CC2N1C3
| true
|
CC1C2CCC(C)(C)C3CC1C2C3
|
O=S1(=O)CNC2CN3CC1CC23
| 202.279
| 49.0715
| -0.8245
| 4
| 1
| 27
| 49.41
|
CC(C#N)C12OC(CS1(=O)=O)C=C2
|
CC(C#N)C12C=CC(CS1(=O)=O)O2
| false
|
CCC(C)C12CCC(CC1(C)C)C2
|
O=S1(=O)CC2C=CC1O2
| 199.231
| 45.3078
| 0.22578
| 4
| 0
| 22
| 67.16
|
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