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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(C)=CC1=C2CCNC2=CS1
|
COC(C)=Cc1scc2c1CCN2
| false
|
CCC(C)CC1CCC2CCCC21
|
c1scc2c1CCN2
| 195.287
| 57.1727
| 2.7233
| 3
| 1
| 26
| 21.26
|
CCC1=C(CN(O)C=NO)N=CS1
|
CCc1scnc1CN(O)C=NO
| false
|
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 201.251
| 49.1
| 1.3142
| 5
| 2
| 24
| 68.95
|
CC1OCCCC2=C(O)C(O)=C1S2
|
CC1OCCCc2sc1c(O)c2O
| false
|
CC1CCCCC2CC1C(C)C2C
|
c1cc2sc1CCCOC2
| 200.259
| 50.3366
| 2.1831
| 4
| 2
| 25
| 49.69
|
CN(C(C=C(C)C=C)C#C)C(N)=S
|
C#CC(C=C(C)C=C)N(C)C(N)=S
| false
|
CCC(C)CC(CC)C(C)C(C)C
| 194.303
| 61.1234
| 1.2959
| 1
| 1
| 27
| 29.26
|
|
CCC(CC)CC1=CC(SN1)=NN
|
CCC(CC)Cc1cc(=NN)s[nH]1
| false
|
CCC(CC)CC1CCC(CC)C1
|
N=c1cc[nH]s1
| 199.323
| 56.1961
| 1.8293
| 3
| 2
| 30
| 54.17
|
CCC1OC(=C)CC2NS(=O)(=O)C12
|
C=C1CC2NS(=O)(=O)C2C(CC)O1
| false
|
CCC1CC(C)CC2CC(C)(C)C12
|
C=C1CC2NS(=O)(=O)C2CO1
| 203.263
| 48.5525
| 0.3692
| 3
| 1
| 26
| 55.4
|
NN1C23CC2(OCC3)C(=C)S1(=O)=O
|
C=C1C23CC2(CCO3)N(N)S1(=O)=O
| false
|
CC1C(C)(C)C(C)C23CCCC12C3
|
C=C1C23CC2(CCO3)NS1(=O)=O
| 202.235
| 44.7342
| -0.6792
| 4
| 1
| 23
| 72.63
|
NC(=S)N1N=CC2(CN3CC3)CC12
|
NC(=S)N1N=CC2(CN3CC3)CC12
| true
|
CC(C)C1CCC2(CC3CC3)CC12
|
C1=NNC2CC12CN1CC1
| 196.279
| 54.3944
| -0.3943
| 3
| 1
| 25
| 44.63
|
CC#CS(=O)(=O)C1=CC(=C)CCC1
|
C=C1C=C(S(=O)(=O)C#CC)CCC1
| false
|
CCCC(C)(C)C1CCCC(C)C1
|
C=C1C=CCCC1
| 196.271
| 53.4438
| 2.006
| 2
| 0
| 25
| 34.14
|
CC(=C)CCONS(=O)(=O)N1CC1
|
C=C(C)CCONS(=O)(=O)N1CC1
| false
|
CC(C)CCCCC(C)(C)C1CC1
|
C1CN1
| 206.267
| 49.0115
| 0.0342
| 3
| 1
| 27
| 58.41
|
CC1NN2N=CSC2=NC2(C)CC12
|
CC1NN2N=CSC2=NC2(C)CC12
| true
|
CC1CC2CCCC2CC2(C)CC12
|
C1=NN2NCC3CC3N=C2S1
| 196.279
| 54.4667
| 1.0198
| 5
| 1
| 25
| 39.99
|
CC1NC2C(O)S(=O)(=O)OC2C1C
|
CC1NC2C(OS(=O)(=O)C2O)C1C
| false
|
CC1CC2C(CC(C)(C)C2C)C1C
|
O=S1(=O)CC2NCCC2O1
| 207.251
| 45.3493
| -0.9702
| 5
| 2
| 26
| 75.63
|
CC#CC12C=CCN1S(=O)(=O)C2N
|
CC#CC12C=CCN1S(=O)(=O)C2N
| true
|
CCCC12CCCC1C(C)(C)C2C
|
O=S1(=O)CC2C=CCN21
| 198.247
| 48.9222
| -0.7515
| 3
| 1
| 23
| 63.4
|
CCCCCC(=CCN)S(O)(=O)=O
|
CCCCCC(=CCN)S(=O)(=O)O
| false
|
CCCCCC(CCC)C(C)(C)C
| 207.295
| 52.828
| 1.2971
| 3
| 2
| 30
| 80.39
|
|
ClC1=CNC2=C1C1CNC(=N)C1=C2
|
N=C1NCC2C1=Cc1[nH]cc(Cl)c12
| false
|
CC1CCC2C1CC1CCC(C)C12
|
N=C1NCC2C1=Cc1[nH]ccc12
| 193.637
| 52.2501
| 1.72917
| 1
| 3
| 21
| 51.67
|
O=C1C2CC1S(=O)(=O)CCS2(=O)=O
|
O=C1C2CC1S(=O)(=O)CCS2(=O)=O
| true
|
CC1C2CC1C(C)(C)CCC2(C)C
|
O=C1C2CC1S(=O)(=O)CCS2(=O)=O
| 224.259
| 44.7736
| -1.4604
| 5
| 0
| 21
| 85.35
|
ON=C1C=CC(Cl)=C(N=N1)C1CN1
|
ON=c1ccc(Cl)c(C2CN2)nn1
| false
|
CCC1CCC(C)C(C2CC2)CC1
|
N=c1cccc(C2CN2)nn1
| 198.613
| 45.1352
| 0.0642
| 5
| 2
| 20
| 80.31
|
C#CCCCC1=CC2=C(C1)C=CS2
|
C#CCCCC1=Cc2sccc2C1
| false
|
CCCCCC1CC2CCCC2C1
|
C1=Cc2sccc2C1
| 188.295
| 58.684
| 3.4911
| 1
| 0
| 25
| 0
|
COC1C=CCOS(=O)(=O)CC1O
|
COC1C=CCOS(=O)(=O)CC1O
| true
|
CCC1CCCCC(C)(C)CC1C
|
O=S1(=O)CCCC=CCO1
| 208.235
| 45.6826
| -0.7215
| 5
| 1
| 25
| 72.83
|
NCC(O)C1=C(CN)C(Cl)=CN1O
|
NCc1c(Cl)cn(O)c1C(O)CN
| false
|
CCC(C)C1C(C)CC(C)C1CC
|
c1cc[nH]c1
| 205.645
| 48.5321
| -0.1704
| 5
| 4
| 25
| 97.43
|
CNN=C(C)N(C)C1=CSC(O)=C1
|
CNN=C(C)N(C)c1csc(O)c1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1ccsc1
| 199.279
| 56.5555
| 1.4427
| 4
| 2
| 26
| 47.86
|
CCC1(COC)CN1C1=CC=NS1
|
CCC1(COC)CN1c1ccns1
| false
|
CCCC1(CC)CC1C1CCCC1
|
c1cc(N2CC2)sn1
| 198.291
| 54.358
| 1.7583
| 4
| 0
| 27
| 25.13
|
CC(=NN)C12CCCC1NC(=S)N2
|
CC(=NN)C12CCCC1NC(=S)N2
| true
|
CCC(C)C12CCCC1CC(C)C2
|
S=C1NC2CCCC2N1
| 198.295
| 56.5358
| 0.09
| 3
| 3
| 27
| 62.44
|
NC1C2CCC1N1C2C2=NSC=C12
|
NC1C2CCC1N1c3csnc3C21
| false
|
CC1C2CCC1C1C3CCCC3C21
|
c1snc2c1N1C3CCC(C3)C21
| 193.275
| 51.8214
| 1.1237
| 4
| 1
| 24
| 42.15
|
CCN1C(=O)SN2CC(N)CN=C12
|
CCN1C(=O)SN2CC(N)CN=C21
| false
|
CCC1C(C)CC2CC(C)CCC21
|
O=C1NC2=NCCCN2S1
| 200.267
| 52.3504
| 0.089
| 5
| 1
| 25
| 61.93
|
CN=C1OC(C)(ON1C)S(C)(=O)=O
|
CN=C1OC(C)(S(C)(=O)=O)ON1C
| false
|
CCC1CC(C)(C(C)(C)C)CC1C
|
N=C1NOCO1
| 208.239
| 46.5408
| -0.4159
| 5
| 0
| 25
| 68.2
|
CC1=C(CO)C2C(C1)NCS2(=O)=O
|
CC1=C(CO)C2C(C1)NCS2(=O)=O
| true
|
CCC1C(C)CC2CCC(C)(C)C21
|
O=S1(=O)CNC2CC=CC21
| 203.263
| 48.9013
| -0.5884
| 4
| 2
| 26
| 66.4
|
OC12CC1NCS(=O)(=O)C1CN1C2
|
O=S1(=O)CNC2CC2(O)CN2CC21
| false
|
CC1(C)CCC2CC2(C)CC2CC21
|
O=S1(=O)CNC2CC2CN2CC21
| 204.251
| 45.6383
| -1.893
| 5
| 2
| 25
| 69.41
|
CN1C(=O)N2SC=NC2=C1CCN
|
Cn1c(CCN)c2ncsn2c1=O
| false
|
CCCC1C(C)C(C)C2CCCC12
|
O=c1[nH]cc2ncsn12
| 198.251
| 51.0684
| -0.4043
| 6
| 1
| 23
| 65.32
|
CN1CC2=C(CC1=O)C(Cl)=CN2N
|
CN1Cc2c(c(Cl)cn2N)CC1=O
| false
|
CC1CC2C(C)CC(C)C2CC1C
|
O=C1Cc2cc[nH]c2CN1
| 199.641
| 49.7704
| 0.3698
| 3
| 1
| 23
| 51.26
|
CCS(=O)(=O)N(CC(C)C)C=NO
|
CCS(=O)(=O)N(C=NO)CC(C)C
| false
|
CCCC(CC(C)C)C(C)(C)CC
| 208.283
| 51.2833
| 0.7116
| 4
| 1
| 29
| 69.97
|
|
CCC1CC(=C)C2=CC=CC(Cl)=C12
|
C=C1CC(CC)c2c(Cl)cccc21
| false
|
CCC1CC(C)C2CCCC(C)C12
|
C=C1CCc2ccccc21
| 192.689
| 58.135
| 4.2505
| 0
| 0
| 26
| 0
|
CON1C(C=O)=CC2=C1SC=C2C
|
COn1c(C=O)cc2c(C)csc21
| false
|
CCC1CC2C(C)CCC2C1CC
|
c1cc2ccsc2[nH]1
| 195.243
| 52.4435
| 1.88212
| 4
| 0
| 22
| 31.23
|
CN1C(=O)C2C1(CN)CNS2(=O)=O
|
CN1C(=O)C2C1(CN)CNS2(=O)=O
| true
|
CCC12CCC(C)(C)C1C(C)C2C
|
O=C1NC2CNS(=O)(=O)C12
| 205.239
| 45.2659
| -2.5425
| 4
| 2
| 24
| 92.5
|
NCC1=CC=C(Cl)C2=C1OCC2=C
|
C=C1COc2c(CN)ccc(Cl)c21
| false
|
CCC1CCC(C)C2C(C)CCC12
|
C=C1COc2ccccc21
| 195.649
| 53.8724
| 2.2043
| 2
| 1
| 23
| 35.25
|
OC1CC2(C=C1)C1NS(=O)(=O)OC21
|
O=S1(=O)NC2C(O1)C21C=CC(O)C1
| false
|
CC1CCC2(C1)C1CC(C)(C)CC12
|
O=S1(=O)NC2C(O1)C21C=CCC1
| 203.219
| 42.9133
| -1.091
| 4
| 2
| 22
| 75.63
|
CS(=O)(=O)C=COC(=C)C(=C)C#N
|
C=C(C#N)C(=C)OC=CS(C)(=O)=O
| false
|
CCC(C)C(C)CCCC(C)(C)C
| 199.231
| 48.9618
| 1.11228
| 4
| 0
| 22
| 67.16
|
|
CCC(=C)C1=C2NC(N)=NC2=CS1
|
C=C(CC)c1scc2nc(N)[nH]c12
| false
|
CCC(C)C1CCC2CC(C)CC21
|
c1nc2cscc2[nH]1
| 193.275
| 57.7081
| 2.6298
| 3
| 2
| 24
| 54.7
|
CNC(C=CC1CN1)S(=O)(=O)OC
|
CNC(C=CC1CN1)S(=O)(=O)OC
| true
|
CCC(CCC1CC1)C(C)(C)CC
|
C1CN1
| 206.267
| 49.7072
| -0.9639
| 5
| 2
| 27
| 77.34
|
CNC(=S)NC(=O)C1=CCN=C1N
|
CNC(=S)NC(=O)C1=CCN=C1N
| true
|
CCC(C)CC(C)C1CCCC1C
|
C1=CCN=C1
| 198.251
| 54.3728
| -1.0959
| 4
| 3
| 23
| 79.51
|
CC1COS(=O)(=O)C1(O)CC1CC1
|
CC1COS(=O)(=O)C1(O)CC1CC1
| true
|
CC1CCC(C)(C)C1(C)CC1CC1
|
O=S1(=O)OCCC1CC1CC1
| 206.263
| 46.3266
| 0.4712
| 4
| 1
| 27
| 63.6
|
O=S1(=O)NN=COC2=COC=C2N1
|
O=S1(=O)NN=COc2cocc2N1
| false
|
CC1(C)CCCCC2CCCC2C1
|
O=S1(=O)NN=COc2cocc2N1
| 203.179
| 43.5062
| -0.1384
| 5
| 2
| 18
| 92.93
|
CC1NC2C(=O)C1C(C#N)S2(=O)=O
|
CC1NC2C(=O)C1C(C#N)S2(=O)=O
| true
|
CCC1C2C(C)CC(C2C)C1(C)C
|
O=C1C2CNC1S(=O)(=O)C2
| 200.219
| 43.2035
| -1.18992
| 5
| 1
| 21
| 87.03
|
NC(=S)NN=C(CCOC=C)C=C
|
C=COCCC(C=C)=NNC(N)=S
| false
|
CCCCCC(CC)CCC(C)C
| 199.279
| 58.3191
| 0.9118
| 3
| 2
| 26
| 59.64
|
|
CC(C)(C)N1SN=C(C(O)=O)C1=N
|
CC(C)(C)n1snc(C(=O)O)c1=N
| false
|
CC(C)C1CCC(C(C)(C)C)C1C
|
N=c1cns[nH]1
| 201.251
| 47.914
| 0.87727
| 5
| 2
| 24
| 78.97
|
C(CC1=CCCCO1)C1=NSC=N1
|
C1=C(CCc2ncsn2)OCCC1
| false
|
C1CCC(CCC2CCCC2)CC1
|
C1=C(CCc2ncsn2)OCCC1
| 196.275
| 51.499
| 2.165
| 4
| 0
| 25
| 35.01
|
CC1=CC(CS(C)(=O)=O)=CC1(C)O
|
CC1=CC(CS(C)(=O)=O)=CC1(C)O
| true
|
CC1CC(CC(C)(C)C)CC1(C)C
|
C1=CCC=C1
| 202.275
| 52.1746
| 0.6683
| 3
| 1
| 27
| 54.37
|
CN=C1N=CNS(=O)(=O)C(N)C1C
|
CN=C1N=CNS(=O)(=O)C(N)C1C
| true
|
CCC1CCCC(C)(C)C(C)C1C
|
N=C1CCS(=O)(=O)NC=N1
| 204.255
| 51.0459
| -1.1031
| 4
| 2
| 25
| 96.91
|
CCOCC1NS(=O)(=O)C=C1OC
|
CCOCC1NS(=O)(=O)C=C1OC
| true
|
CCCCC1CC(C)(C)CC1CC
|
O=S1(=O)C=CCN1
| 207.251
| 47.4285
| -0.1877
| 4
| 1
| 26
| 64.63
|
CNC1C2CC(CS(=O)(=O)C12)C#N
|
CNC1C2CC(C#N)CS(=O)(=O)C21
| false
|
CCC1CC2C(CC)C2C(C)(C)C1
|
O=S1(=O)CCCC2CC21
| 200.263
| 47.6325
| -0.46892
| 4
| 1
| 25
| 69.96
|
CCOCC1=C(O)SC=C1C(C)C
|
CCOCc1c(C(C)C)csc1O
| false
|
CCCCC1C(C)CCC1C(C)C
|
c1ccsc1
| 200.303
| 55.4028
| 3.1136
| 3
| 1
| 29
| 29.46
|
C=CCCC=CC(=O)C1=NC=NS1
|
C=CCCC=CC(=O)c1ncns1
| false
|
CCCCCCC(C)C1CCCC1
|
c1ncsn1
| 194.259
| 52.8105
| 2.2432
| 4
| 0
| 23
| 42.85
|
C=CC1(COC1)N1NC(=O)SC1=N
|
C=CC1(n2[nH]c(=O)sc2=N)COC1
| false
|
CCC1(C2CC(C)CC2C)CCC1
|
N=c1sc(=O)[nH]n1C1COC1
| 199.235
| 47.7744
| -0.37113
| 5
| 2
| 22
| 70.87
|
O=CC12CONS(=O)(=O)N1C2C#C
|
C#CC1N2C1(C=O)CONS2(=O)=O
| false
|
CCC1C2C(C)(C)CCCC12CC
|
O=S1(=O)NOCC2CN21
| 202.191
| 41.2625
| -1.9789
| 4
| 1
| 19
| 75.48
|
CC1C2CC1C13CN(C)C(=S)N1C23
|
CC1C2CC1C13CN(C)C(=S)N1C23
| true
|
CC1CC23C4CC(C4C)C2C3C1C
|
S=C1NCC23C4CC(C4)C2N13
| 194.303
| 54.347
| 0.9255
| 1
| 0
| 27
| 6.25
|
CN1C=NNC(C)(C)C1S(C)(=O)=O
|
CN1C=NNC(C)(C)C1S(C)(=O)=O
| true
|
CC1CCCC(C)(C)C1C(C)(C)C
|
C1=NNCCN1
| 205.283
| 52.1015
| -0.386
| 5
| 1
| 28
| 61.77
|
CCC(C)C(C)NN=C1ON=NS1
|
CCC(C)C(C)NN=c1onns1
| false
|
CCC(C)C(C)CCC1CCCC1
|
N=c1onns1
| 202.283
| 49.7907
| 0.971
| 6
| 1
| 27
| 63.31
|
CC12C(CC=O)C1N=C(N)S2(=O)=O
|
CC12C(CC=O)C1N=C(N)S2(=O)=O
| true
|
CCCC1C2CC(C)C(C)(C)C12C
|
O=S1(=O)C=NC2CC21
| 202.235
| 46.9062
| -0.9244
| 5
| 1
| 23
| 89.59
|
ClC1=C(SC=C1C1(CC1)C=C)C#N
|
C=CC1(c2csc(C#N)c2Cl)CC1
| false
|
CCC1CCC(C2(CC)CC2)C1C
|
c1cc(C2CC2)cs1
| 209.701
| 55.153
| 3.49078
| 2
| 0
| 21
| 23.79
|
NC(=S)NC1C2CC3C(OC2)C13N
|
NC(=S)NC1C2COC3C(C2)C13N
| false
|
CC(C)CC1C2CCC3C(C2)C13C
|
C1OC2C3CC1CC32
| 199.279
| 51.9645
| -1.0658
| 3
| 3
| 26
| 73.3
|
OC1C2C3C2C2CC1C3CS2(=O)=O
|
O=S1(=O)CC2C3CC1C1C(C3O)C21
| false
|
CC1C2CC3C4C1C4C2CC3(C)C
|
O=S1(=O)CC2C3CC4C2C4C1C3
| 200.259
| 45.6486
| -0.3438
| 3
| 1
| 25
| 54.37
|
O=C(C=CNC1=CNSC1=O)C#C
|
C#CC(=O)C=CNc1c[nH]sc1=O
| false
|
CCC(C)CCCC1CCCC1C
|
O=c1cc[nH]s1
| 194.215
| 51.5424
| 0.5643
| 4
| 2
| 19
| 61.96
|
CC=C(C)C#CC1=NN=C(CN)S1
|
CC=C(C)C#Cc1nnc(CN)s1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1nncs1
| 193.275
| 54.1094
| 1.3145
| 4
| 1
| 24
| 51.8
|
O=CCC1=CC2=C(OC=CCO2)S1
|
O=CCc1cc2c(s1)OC=CCO2
| false
|
CCCC1CC2CCCCCC2C1
|
C1=COc2sccc2OC1
| 196.227
| 49.35
| 1.7744
| 4
| 0
| 21
| 35.53
|
N#CC1=NN=C(S1)C1OCC=CO1
|
N#Cc1nnc(C2OC=CCO2)s1
| false
|
CCC1CCC(C2CCCCC2)C1
|
C1=COC(c2nncs2)OC1
| 195.203
| 43.542
| 0.96888
| 6
| 0
| 18
| 68.03
|
CC1(N)CC(O)(C#C)C2=C1N=NS2
|
C#CC1(O)CC(C)(N)c2nnsc21
| false
|
CCC1(C)CC(C)(C)C2CCCC21
|
C1Cc2nnsc2C1
| 195.247
| 48.7952
| -0.0635
| 5
| 2
| 22
| 72.03
|
CCOC1=C(O)SC(=N1)C1CCC1
|
CCOc1nc(C2CCC2)sc1O
| false
|
CCCC1CC(C2CCC2)CC1C
|
c1csc(C2CCC2)n1
| 199.275
| 51.5398
| 2.5149
| 4
| 1
| 26
| 42.35
|
CC1(C#C)N2SC=NC2=NOC1=O
|
C#CC1(C)C(=O)ON=C2N=CSN21
| false
|
CCC1(C)C(C)CCC2CCCC21
|
O=C1CN2SC=NC2=NO1
| 195.203
| 48.687
| 0.1982
| 6
| 0
| 18
| 54.26
|
CCC1=C(ONC(N)=O)C(C)=CS1
|
CCc1scc(C)c1ONC(N)=O
| false
|
CCC1CCC(C)C1CCC(C)C
|
c1ccsc1
| 200.263
| 51.7811
| 1.58102
| 3
| 2
| 25
| 64.35
|
OC12CC(C1)NS(=O)(=O)C(=C2)C#C
|
C#CC1=CC2(O)CC(C2)NS1(=O)=O
| false
|
CCC1CC2(C)CC(C2)CC1(C)C
|
O=S1(=O)C=CC2CC(C2)N1
| 199.231
| 46.9433
| -0.67
| 3
| 2
| 22
| 66.4
|
CCOC(C=C)C1=C(O)N=C(C)S1
|
C=CC(OCC)c1sc(C)nc1O
| false
|
CCCC(CC)C1CC(C)CC1C
|
c1cscn1
| 199.275
| 53.0798
| 2.42072
| 4
| 1
| 26
| 42.35
|
OCCC1=NC(=CS1)C#CCC=O
|
O=CCC#Cc1csc(CCO)n1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cscn1
| 195.243
| 50.4628
| 0.6184
| 4
| 1
| 22
| 50.19
|
COC=C1NC(=S)NC2=NC=NC12
|
COC=C1NC(=S)NC2=NC=NC12
| true
|
CCCC1CC(C)CC2CCCC12
|
C=C1NC(=S)NC2=NC=NC12
| 196.235
| 53.6764
| -0.2391
| 4
| 2
| 21
| 58.01
|
C=CC(=C)N(C=N)C1CCS1(=O)=O
|
C=CC(=C)N(C=N)C1CCS1(=O)=O
| true
|
CCC(C)C(CC)C1CCC1(C)C
|
O=S1(=O)CCC1
| 200.263
| 52.1515
| 0.73977
| 3
| 1
| 25
| 61.23
|
O=S1(=O)CC2CCN(C3CCC3)C12
|
O=S1(=O)CC2CCN(C3CCC3)C21
| false
|
CC1(C)CC2CCC(C3CCC3)C21
|
O=S1(=O)CC2CCN(C3CCC3)C21
| 201.291
| 50.0268
| 0.6153
| 3
| 0
| 28
| 37.38
|
OCC1=NSC2=C1SN(C=C)C2=O
|
C=Cn1sc2c(CO)nsc2c1=O
| false
|
CCC1CC2C(CC)CCC2C1C
|
O=c1[nH]sc2cnsc12
| 214.271
| 54.0668
| 1.1123
| 6
| 1
| 19
| 55.12
|
CC1(C)NC(=S)N(CCO)C1(C)C
|
CC1(C)NC(=S)N(CCO)C1(C)C
| true
|
CCCC1C(C)CC(C)(C)C1(C)C
|
S=C1NCCN1
| 202.323
| 57.6835
| 0.726
| 2
| 2
| 31
| 35.5
|
CC(O)C(C)=C1OS(=O)(=O)CC1O
|
CC(=C1OS(=O)(=O)CC1O)C(C)O
| false
|
CC(C)C(C)C1CC(C)(C)CC1C
|
C=C1CCS(=O)(=O)O1
| 208.235
| 45.2594
| -0.6379
| 5
| 2
| 25
| 83.83
|
CC1=NNC2(CCC2)S(=O)(=O)N1N
|
CC1=NNC2(CCC2)S(=O)(=O)N1N
| true
|
CC1CCC2(CCC2)C(C)(C)C1C
|
O=S1(=O)NC=NNC12CCC2
| 204.255
| 47.7729
| -0.6913
| 5
| 2
| 25
| 87.79
|
CCCC(=O)C1=NC(CO)=C(O)S1
|
CCCC(=O)c1nc(CO)c(O)s1
| false
|
CCCC(C)C1CC(C)C(CC)C1
|
c1cscn1
| 201.247
| 48.9401
| 1.3238
| 5
| 2
| 24
| 70.42
|
CC(=C)CON1C(=C)OCS1(=O)=O
|
C=C(C)CON1C(=C)OCS1(=O)=O
| false
|
CC(C)CCC1C(C)CCC1(C)C
|
C=C1NS(=O)(=O)CO1
| 205.235
| 46.6168
| 0.5848
| 4
| 0
| 24
| 55.84
|
COC=C1N(O)C(=S)N2CC12C#C
|
C#CC12CN1C(=S)N(O)C2=COC
| false
|
CCCC1C(C)C(C)C2CC12CC
|
C=C1NC(=S)N2CC12
| 196.231
| 49.5855
| 0.1515
| 3
| 1
| 21
| 35.71
|
CC1N(CC1=O)N1C=C(C)SC1=O
|
Cc1cn(N2CC(=O)C2C)c(=O)s1
| false
|
CC1CC(C)C(C2CC(C)C2C)C1
|
O=C1CN(n2ccsc2=O)C1
| 198.247
| 50.869
| 0.12742
| 5
| 0
| 23
| 42.31
|
OC(=O)CC1CC2=C(C1)SC(=O)N2
|
O=C(O)CC1Cc2[nH]c(=O)sc2C1
| false
|
CC(C)CC1CC2CC(C)CC2C1
|
O=c1[nH]c2c(s1)CCC2
| 199.231
| 48.0905
| 0.6259
| 3
| 2
| 22
| 70.16
|
OC12CS(=O)(=O)C1NC1CC1CC2
|
O=S1(=O)CC2(O)CCC3CC3NC21
| false
|
CC1(C)CC2(C)CCC3CC3CC12
|
O=S1(=O)CC2CCC3CC3NC21
| 203.263
| 46.7893
| -0.7561
| 4
| 2
| 26
| 66.4
|
CC1(C)OC(C1C=C)C1=NSN=C1
|
C=CC1C(c2cnsn2)OC1(C)C
| false
|
CCC1C(C2CCCC2)CC1(C)C
|
c1nsnc1C1CCO1
| 196.275
| 51.501
| 2.1902
| 4
| 0
| 25
| 35.01
|
O=S1(=O)OCC11COC2(CCC2)O1
|
O=S1(=O)OCC12COC1(CCC1)O2
| false
|
CC1(C)CCC12CCC1(CCC1)C2
|
O=S1(=O)OCC12COC1(CCC1)O2
| 206.219
| 41.2218
| -0.0303
| 5
| 0
| 23
| 61.83
|
CCN1C(SC(O)=C1CN)=NN=C
|
C=NN=c1sc(O)c(CN)n1CC
| false
|
CCCC1CC(C)C(CC)C1CC
|
N=c1[nH]ccs1
| 200.267
| 52.6512
| 0.2501
| 6
| 2
| 25
| 75.9
|
OC1=C(SC(N1)=NC=N)C=CC#N
|
N#CC=Cc1sc(=NC=N)[nH]c1O
| false
|
CCCCC1CC(CCC)CC1C
|
N=c1[nH]ccs1
| 194.219
| 49.3282
| 0.82635
| 4
| 3
| 19
| 96.02
|
CCC1CC(=N)N(C=C1)S(C)(=O)=O
|
CCC1C=CN(S(C)(=O)=O)C(=N)C1
| false
|
CCC1CCC(C(C)(C)C)C(C)C1
|
N=C1CCC=CN1
| 202.279
| 51.9475
| 1.16887
| 3
| 1
| 27
| 61.23
|
CCC1=C(C(=C)C=C)C(O)=C(C)S1
|
C=CC(=C)c1c(CC)sc(C)c1O
| false
|
CCC(C)C1C(CC)CC(C)C1C
|
c1ccsc1
| 194.299
| 59.3298
| 3.52372
| 2
| 1
| 27
| 20.23
|
NC1CCC2(O)C(NNC(N)=S)C12
|
NC(=S)NNC1C2C(N)CCC12O
| false
|
CC(C)CCC1C2C(C)CCC12C
|
C1CC2CC2C1
| 202.283
| 52.494
| -1.8252
| 4
| 5
| 27
| 96.33
|
NC(=S)N1C=NC2=C(Cl)C=CN=C12
|
NC(=S)n1cnc2c(Cl)ccnc21
| false
|
CC(C)C1CCC2C(C)CCCC12
|
c1cnc2[nH]cnc2c1
| 212.665
| 54.7214
| 1.1764
| 4
| 1
| 18
| 56.73
|
CC(=O)S(=O)(=O)C=NN1C=CC=N1
|
CC(=O)S(=O)(=O)C=Nn1cccn1
| false
|
CC(C)C(C)(C)CCC1CCCC1
|
c1cn[nH]c1
| 201.207
| 45.7178
| -0.3642
| 6
| 0
| 20
| 81.39
|
CC1(OCS1(=O)=O)C(=N)NC(N)=O
|
CC1(C(=N)NC(N)=O)OCS1(=O)=O
| false
|
CC(C)CC(C)C1(C)CCC1(C)C
|
O=S1(=O)COC1
| 207.211
| 43.7226
| -1.24933
| 5
| 3
| 22
| 122.34
|
CC(=O)C(O)CN1C=C(C)SC1=O
|
CC(=O)C(O)Cn1cc(C)sc1=O
| false
|
CC1CC(C)C(CC(C)C(C)C)C1
|
O=c1[nH]ccs1
| 201.247
| 50.0038
| 0.16812
| 5
| 1
| 24
| 59.3
|
CCC1=C(C(=O)COC)C(Cl)=CO1
|
CCc1occ(Cl)c1C(=O)COC
| false
|
CCCC(C)C1C(C)CCC1CC
|
c1ccoc1
| 202.637
| 49.3025
| 2.3245
| 3
| 0
| 24
| 39.44
|
NC(=O)C=C(CO)CC1=CSN=N1
|
NC(=O)C=C(CO)Cc1csnn1
| false
|
CCC(CC(C)C)CC1CCCC1
|
c1csnn1
| 199.235
| 47.9762
| -0.5154
| 5
| 2
| 22
| 89.1
|
NC(=N)C12NS(=O)(=O)C3CNC1C23
|
N=C(N)C12NS(=O)(=O)C3CNC1C32
| false
|
CC(C)C12CC(C)(C)C3CCC1C32
|
O=S1(=O)NC2C3NCC1C32
| 202.239
| 45.7693
| -2.43563
| 4
| 4
| 23
| 108.07
|
OC1CON=CN=CNS(=O)(=O)C1
|
O=S1(=O)CC(O)CON=CN=CN1
| false
|
CC1CCCCCCCC(C)(C)C1
|
O=S1(=O)CCCON=CN=CN1
| 207.211
| 45.8653
| -1.7315
| 6
| 2
| 22
| 100.35
|
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