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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCCC1=NSC2=C1C(C)NC2
|
CNCCc1nsc2c1C(C)NC2
| false
|
CCCCC1CCC2CCC(C)C12
|
c1nsc2c1CNC2
| 197.307
| 54.9994
| 1.0692
| 4
| 2
| 28
| 36.95
|
CC(CCC#N)C1CCNS1(=O)=O
|
CC(CCC#N)C1CCNS1(=O)=O
| true
|
CCCCC(C)C1CCCC1(C)C
|
O=S1(=O)CCCN1
| 202.279
| 49.3385
| 0.61798
| 3
| 1
| 27
| 69.96
|
CC1C2N1C1CC2(CC=O)S1(=O)=O
|
CC1C2N1C1CC2(CC=O)S1(=O)=O
| true
|
CCCC12CC(C3C(C)C31)C2(C)C
|
O=S1(=O)C2CC1N1CC21
| 201.247
| 45.8258
| -0.4549
| 4
| 0
| 24
| 54.22
|
CCC1=NSC2=C1CCC21CNC1
|
CCc1nsc2c1CCC21CNC1
| false
|
CCC1CCC2C1CCC21CCC1
|
c1nsc2c1CCC21CNC1
| 194.303
| 54.3607
| 1.4927
| 3
| 1
| 27
| 24.92
|
CC(=C)C(CO)NC(=S)N(N)C=O
|
C=C(C)C(CO)NC(=S)N(N)C=O
| false
|
CCC(C)C(C)CC(CC)C(C)C
| 203.267
| 53.5119
| -0.87
| 4
| 3
| 26
| 78.59
|
|
CNC1CC(C=O)C(C)S(=O)(=O)C1
|
CNC1CC(C=O)C(C)S(=O)(=O)C1
| true
|
CCC1CC(CC)C(C)C(C)(C)C1
|
O=S1(=O)CCCCC1
| 205.279
| 50.2675
| -0.4035
| 4
| 1
| 28
| 63.24
|
S=C1NNC2CC2ON1CC1CC1
|
S=C1NNC2CC2ON1CC1CC1
| true
|
CC1CCC2CC2CC1CC1CC1
|
S=C1NNC2CC2ON1CC1CC1
| 199.279
| 51.5774
| 0.1636
| 3
| 2
| 26
| 36.53
|
NC1=NN2C=C(Cl)C(C=C)=C2C=N1
|
C=Cc1c(Cl)cn2nc(N)ncc12
| false
|
CCC1C(C)CC2CC(C)CCC21
|
c1cc2cncnn2c1
| 194.625
| 52.5004
| 1.6079
| 4
| 1
| 20
| 56.21
|
CC(C)=C1CNC(N)=C1S(N)(=O)=O
|
CC(C)=C1CNC(N)=C1S(N)(=O)=O
| true
|
CC(C)C1CCC(C)C1C(C)(C)C
|
C=C1C=CNC1
| 203.267
| 50.6973
| -0.6577
| 4
| 3
| 26
| 98.21
|
NCC=C(CO)OS(=O)(=O)C=CN
|
NC=CS(=O)(=O)OC(=CCN)CO
| false
|
CCCC(CC)CC(C)(C)CCC
| 208.239
| 47.5554
| -1.4024
| 6
| 3
| 25
| 115.64
|
|
CC1CCC(C1)=CC=CS(N)(=O)=O
|
CC1CCC(=CC=CS(N)(=O)=O)C1
| false
|
CC1CCC(CCCC(C)(C)C)C1
|
C=C1CCCC1
| 201.291
| 53.3452
| 1.535
| 2
| 1
| 28
| 60.16
|
CC=CC(=CO)C1=C(Cl)C(O)=CO1
|
CC=CC(=CO)c1occ(O)c1Cl
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1ccoc1
| 200.621
| 50.8026
| 3.1136
| 3
| 2
| 22
| 53.6
|
CC#CC(=C)C1(CC1)NS(C)(=O)=O
|
C=C(C#CC)C1(NS(C)(=O)=O)CC1
| false
|
CCCC(C)C1(CC(C)(C)C)CC1
|
C1CC1
| 199.275
| 52.5345
| 0.6477
| 2
| 1
| 26
| 46.17
|
CNCC=C(C)C=CS(=O)(=O)NN
|
CNCC=C(C)C=CS(=O)(=O)NN
| true
|
CCCCC(C)CCC(C)(C)CC
| 205.283
| 53.0666
| -0.5411
| 4
| 3
| 28
| 84.22
|
|
NS(=O)(=O)CC1CCC(=C)CC1=O
|
C=C1CCC(CS(N)(=O)=O)C(=O)C1
| false
|
CC1CCC(CC(C)(C)C)C(C)C1
|
C=C1CCCC(=O)C1
| 203.263
| 49.4622
| 0.2003
| 3
| 1
| 26
| 77.23
|
CC=COC(C=CCO)S(O)(=O)=O
|
CC=COC(C=CCO)S(=O)(=O)O
| false
|
CCCCC(CCCC)C(C)(C)C
| 208.235
| 47.4614
| 0.299
| 4
| 2
| 25
| 83.83
|
|
OC1CNC2(CN3SC(=O)N=C23)C1
|
O=c1nc2n(s1)CC21CC(O)CN1
| false
|
CC1CC2CC3(CCC(C)C3)C2C1
|
O=c1nc2n(s1)CC21CCCN1
| 199.235
| 46.6785
| -1.1321
| 6
| 2
| 22
| 67.15
|
CCN(C)C(=N)C1=C(OC)SN=N1
|
CCN(C)C(=N)c1nnsc1OC
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1csnn1
| 200.267
| 51.5937
| 0.82377
| 5
| 1
| 25
| 62.1
|
CC(=CC1=NNC(=N)S1)C(C)(C)N
|
CC(=Cc1n[nH]c(=N)s1)C(C)(C)N
| false
|
CC1CCC(CC(C)C(C)(C)C)C1
|
N=c1[nH]ncs1
| 198.295
| 54.2368
| 1.09127
| 4
| 3
| 27
| 78.55
|
CCONC(=O)C(C)S(=O)(=O)CC
|
CCONC(=O)C(C)S(=O)(=O)CC
| true
|
CCCCC(C)C(C)C(C)(C)CC
| 209.267
| 48.6915
| -0.1227
| 4
| 1
| 28
| 72.47
|
|
CCC1=CS(=O)(=O)C(=C)C1=CC=O
|
C=C1C(=CC=O)C(CC)=CS1(=O)=O
| false
|
CCCC1C(CC)CC(C)(C)C1C
|
C=C1C=CS(=O)(=O)C1=C
| 198.243
| 50.5808
| 1.3477
| 3
| 0
| 23
| 51.21
|
CC1=C2NC3=C(N)SC=C3C2=CO1
|
Cc1occ2c1[nH]c1c(N)scc12
| false
|
CC1CCC2C1CC1C(C)CCC12
|
c1occ2c1[nH]c1cscc12
| 192.243
| 55.0971
| 2.86622
| 3
| 2
| 21
| 54.95
|
CCN1C(C)C11CNS(=O)(=O)C1O
|
CCN1C(C)C12CNS(=O)(=O)C2O
| false
|
CCC1C(C)C12CCC(C)(C)C2C
|
O=S1(=O)CC2(CN2)CN1
| 206.267
| 47.5023
| -1.2994
| 4
| 2
| 27
| 69.41
|
C=C1OCC2NC3CS(=O)(=O)OC123
|
C=C1OCC2NC3CS(=O)(=O)OC123
| true
|
CC1CCC2CC3CC(C)(C)CC123
|
C=C1OCC2NC3CS(=O)(=O)OC123
| 203.219
| 43.4065
| -1.0305
| 5
| 1
| 22
| 64.63
|
CC1NC2CC=CS(=O)(=O)C12C=C
|
C=CC12C(C)NC1CC=CS2(=O)=O
| false
|
CCC12C(C)CC1CCCC2(C)C
|
O=S1(=O)C=CCC2NCC21
| 199.275
| 51.9905
| 0.6037
| 3
| 1
| 26
| 46.17
|
CCC(=C)C1=C2N(N)C=NC2=NS1
|
C=C(CC)c1snc2ncn(N)c12
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1nc2nscc2[nH]1
| 194.263
| 54.8804
| 1.6298
| 5
| 1
| 23
| 56.73
|
CNC1=C(O)SC(=C1)C(=O)NC=N
|
CNc1cc(C(=O)NC=N)sc1O
| false
|
CCCC(C)C1CC(C)C(CC)C1
|
c1ccsc1
| 199.235
| 51.7804
| 0.83227
| 5
| 4
| 22
| 85.21
|
CNC(CC(N)=O)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(CC(N)=O)NC
| false
|
CCCC(C)(C)C(CC)CC(C)C
| 204.251
| 49.2789
| -1.5447
| 4
| 2
| 25
| 89.26
|
|
CCN(C)C1=C(CC)SN=C1C=C
|
C=Cc1nsc(CC)c1N(C)CC
| false
|
CCC(C)C1C(CC)CCC1CC
|
c1cnsc1
| 196.319
| 60.527
| 2.8046
| 3
| 0
| 29
| 16.13
|
S=C1NC2=NC=COCC2C2CN12
|
S=C1NC2=NC=COCC2C2CN12
| true
|
CC1CC2CCCCCC2C2CC12
|
S=C1NC2=NC=COCC2C2CN12
| 195.247
| 52.2447
| 0.0748
| 3
| 1
| 22
| 36.63
|
CC1=C(C)C(N)C2(CC12)S(N)(=O)=O
|
CC1=C(C)C2CC2(S(N)(=O)=O)C1N
| false
|
CC1C(C)C2CC2(C(C)(C)C)C1C
|
C1=CC2CC2C1
| 202.279
| 50.2946
| -0.2891
| 3
| 2
| 27
| 86.18
|
CC1(CC=NNC(=S)N1)C=CC=C
|
C=CC=CC1(C)CC=NNC(=S)N1
| false
|
CCCCC1(C)CCCCC(C)C1
|
S=C1NCCC=NN1
| 195.291
| 59.7204
| 1.3409
| 2
| 2
| 26
| 36.42
|
CC=CC1=C2NCC2=C(CCN)S1
|
CC=Cc1sc(CCN)c2c1NC2
| false
|
CCCC1CC(CCC)C2CCC12
|
c1scc2c1CN2
| 194.303
| 59.1121
| 2.2079
| 3
| 2
| 27
| 38.05
|
CC(C=O)C(=O)C1(CC1)S(N)(=O)=O
|
CC(C=O)C(=O)C1(S(N)(=O)=O)CC1
| false
|
CCC(C)C(C)C1(C(C)(C)C)CC1
|
C1CC1
| 205.235
| 45.3072
| -0.7884
| 4
| 1
| 24
| 94.3
|
NCCC#CC1CN(C=N)S1(=O)=O
|
N=CN1CC(C#CCCN)S1(=O)=O
| false
|
CCCCCC1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 201.251
| 49.6449
| -1.04033
| 4
| 2
| 24
| 87.25
|
O=S(=O)(CC1CO1)C1=COCCC1
|
O=S(=O)(CC1CO1)C1=COCCC1
| true
|
CC(C)(CC1CC1)C1CCCCC1
|
O=S(=O)(CC1CO1)C1=COCCC1
| 204.247
| 46.7958
| 0.4518
| 4
| 0
| 25
| 55.9
|
ClC1=C2SC=CN2C2=C1C=CCN2
|
Clc1c2c(n3ccsc13)NCC=C2
| false
|
CC1C2CCCCC2C2CCCC12
|
C1=Cc2cc3sccn3c2NC1
| 210.689
| 57.8077
| 3.0929
| 3
| 1
| 20
| 16.44
|
CC=C(CO)S(=O)(=O)OC1CC1O
|
CC=C(CO)S(=O)(=O)OC1CC1O
| true
|
CCC(CC)C(C)(C)CC1CC1C
|
C1CC1
| 208.235
| 45.2594
| -0.6379
| 5
| 2
| 25
| 83.83
|
CCC1C(O)C2=C(Cl)C=CC1=C2O
|
CCC1c2ccc(Cl)c(c2O)C1O
| false
|
CCC1C(C)C2C(C)CCC1C2C
|
c1cc2cc(c1)CC2
| 198.649
| 51.1086
| 2.5862
| 2
| 2
| 24
| 40.46
|
CN1C2C(=C)OC=C2NC(=S)N1C
|
C=C1OC=C2NC(=S)N(C)N(C)C12
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
C=C1OC=C2NC(=S)NNC12
| 197.263
| 53.3557
| 0.407
| 3
| 1
| 24
| 27.74
|
C#CC=C1COC(=C1)C1=NSN=N1
|
C#CC=C1C=C(c2nnsn2)OC1
| false
|
CCCC1CCC(C2CCCC2)C1
|
C=C1C=C(c2nnsn2)OC1
| 191.215
| 48.549
| 0.8638
| 5
| 0
| 18
| 47.9
|
ClC1=C(CC=C)N(OCC#N)C=C1
|
C=CCc1c(Cl)ccn1OCC#N
| false
|
CCCCC1CCC(C)C1CCC
|
c1cc[nH]c1
| 196.637
| 50.403
| 1.82218
| 3
| 0
| 22
| 37.95
|
CC(C)(CN)CC1=C(Cl)C=C(O)N1
|
CC(C)(CN)Cc1[nH]c(O)cc1Cl
| false
|
CCC(C)(C)CC1CC(C)CC1C
|
c1cc[nH]c1
| 202.685
| 54.0069
| 1.9011
| 2
| 3
| 28
| 62.04
|
O=CC(=O)CN=C1SNC2=C1OC2
|
O=CC(=O)CN=c1s[nH]c2c1OC2
| false
|
CCC(C)CCC1CCC2CCC12
|
N=c1s[nH]c2c1OC2
| 198.203
| 44.5027
| -0.3627
| 5
| 1
| 19
| 71.52
|
CC1CCN(C)C(=S)NC(=C)OC1
|
C=C1NC(=S)N(C)CCC(C)CO1
| false
|
CC1CCC(C)CC(C)C(C)CC1
|
C=C1NC(=S)NCCCCO1
| 200.307
| 57.2367
| 1.3203
| 2
| 1
| 29
| 24.5
|
CCCC1=C2CCON=CC2=NS1
|
CCCc1snc2c1CCON=C2
| false
|
CCCC1CCC2CCCCCC12
|
C1=NOCCc2csnc21
| 196.275
| 53.359
| 2.0022
| 4
| 0
| 25
| 34.48
|
CC(C)C=CCCC1=CC=C(C)S1
|
Cc1ccc(CCC=CC(C)C)s1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1ccsc1
| 194.343
| 61.355
| 4.20132
| 1
| 0
| 31
| 0
|
CC1CC(CS1(=O)=O)C(=O)C1CC1
|
CC1CC(C(=O)C2CC2)CS1(=O)=O
| false
|
CC(C1CC1)C1CC(C)C(C)(C)C1
|
O=C(C1CC1)C1CCS(=O)(=O)C1
| 202.275
| 49.0868
| 0.7887
| 3
| 0
| 27
| 51.21
|
CC12OCC3C(NS1(=O)=O)C(O)C23
|
CC12OCC3C(NS1(=O)=O)C(O)C32
| false
|
CC1C2CC(C)(C)C3(C)CCC2C13
|
O=S1(=O)NC2CC3C2COC31
| 205.235
| 43.1873
| -1.3587
| 4
| 2
| 24
| 75.63
|
CC12OC1C1=C(C(=N)SN1)C2(C)O
|
CC1(O)c2c([nH]sc2=N)C2OC21C
| false
|
CC1CCC2C1C(C)(C)C1(C)CC21
|
N=c1s[nH]c2c1CC1OC21
| 198.247
| 46.3262
| 0.60677
| 4
| 3
| 23
| 72.4
|
CS(=O)(=O)N1CC=CC2(CC2O)N1
|
CS(=O)(=O)N1CC=CC2(CC2O)N1
| true
|
CC1CC12CCCC(C(C)(C)C)C2
|
C1=CC2(CC2)NNC1
| 204.251
| 47.1803
| -1.1742
| 4
| 2
| 25
| 69.64
|
CON=CC=CC1=C(C)SC=C1O
|
CON=CC=Cc1c(O)csc1C
| false
|
CCCCCCC1C(C)CCC1C
|
c1ccsc1
| 197.259
| 55.2558
| 2.40752
| 4
| 1
| 24
| 41.82
|
C=CC(CNN1C=NSC1=N)C#N
|
C=CC(C#N)CNn1cnsc1=N
| false
|
CCC(CC)CCC1CCCC1C
|
N=c1[nH]cns1
| 195.251
| 49.4864
| 0.29335
| 6
| 2
| 22
| 77.49
|
C1C2CC3=C(C12)C1=C(CO3)C=CS1
|
c1cc2c(s1)C1=C(CC3CC13)OC2
| false
|
C1CC2CCC3CC4CC4C3C2C1
|
c1cc2c(s1)C1=C(CC3CC13)OC2
| 190.267
| 52.242
| 3.0292
| 2
| 0
| 23
| 9.23
|
CNCC(C=C)=NOS(=O)(=O)CN
|
C=CC(CNC)=NOS(=O)(=O)CN
| false
|
CCCC(CC)CCC(C)(C)CC
| 207.255
| 50.6179
| -0.9896
| 6
| 2
| 26
| 93.78
|
|
CCC1=C2N(C)NC(=O)OC2=NS1
|
CCc1snc2c1N(C)NC(=O)O2
| false
|
CCC1CCC2CC(C)CC(C)C12
|
O=C1NNc2csnc2O1
| 199.235
| 49.0547
| 1.1587
| 5
| 1
| 22
| 54.46
|
NN=C1CC(C=C1)C1=NNC(=O)S1
|
NN=C1C=CC(c2n[nH]c(=O)s2)C1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
N=C1C=CC(c2n[nH]c(=O)s2)C1
| 196.235
| 50.8551
| 0.1896
| 5
| 2
| 21
| 84.13
|
CC=C(NC(=S)NN=C)C#CC=O
|
C=NNC(=S)NC(C#CC=O)=CC
| false
|
CCCCC(CC)CC(C)CCC
| 195.247
| 56.0154
| 0.1722
| 3
| 2
| 22
| 53.49
|
|
NS(=O)(=O)C1=NOC(=O)C11CCN1
|
NS(=O)(=O)C1=NOC(=O)C12CCN2
| false
|
CC1CCC(C(C)(C)C)C12CCC2
|
O=C1ON=CC12CCN2
| 205.195
| 41.9849
| -2.1227
| 6
| 2
| 20
| 110.85
|
CC=C(C(C)C=O)C1=NOC=C1Cl
|
CC=C(c1nocc1Cl)C(C)C=O
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1cnoc1
| 199.637
| 50.392
| 2.5663
| 3
| 0
| 23
| 43.1
|
CC1CC2(O)C(OC=C)C2S1(=O)=O
|
C=COC1C2C1(O)CC(C)S2(=O)=O
| false
|
CCCC1C2C(C)(C)C(C)CC12C
|
O=S1(=O)CCC2CC21
| 204.247
| 46.8066
| -0.1646
| 4
| 1
| 25
| 63.6
|
CC1C2C(C(C)=O)S(=O)(=O)C1C2=O
|
CC(=O)C1C2C(=O)C(C2C)S1(=O)=O
| false
|
CC(C)C1C2C(C)C(C2C)C1(C)C
|
O=C1C2CC1S(=O)(=O)C2
| 202.231
| 44.8378
| -0.424
| 4
| 0
| 23
| 68.28
|
CC1ON(C(CN)C=C1)S(C)(=O)=O
|
CC1C=CC(CN)N(S(C)(=O)=O)O1
| false
|
CCC1CCC(C)CC1C(C)(C)C
|
C1=CCONC1
| 206.267
| 49.2122
| -0.5348
| 4
| 1
| 27
| 72.63
|
COCC1C2CN1C1=CSC(C)=C21
|
COCC1C2CN1c1csc(C)c12
| false
|
CCCC1C2CC1C1C(C)CCC21
|
c1scc2c1C1CN2C1
| 195.287
| 54.807
| 1.98872
| 3
| 0
| 26
| 12.47
|
OCC1NCC1(C#N)C1=NN=CS1
|
N#CC1(c2nncs2)CNC1CO
| false
|
CCC1CCC1(CC)C1CCCC1
|
c1nnc(C2CNC2)s1
| 196.235
| 46.0765
| -0.73642
| 6
| 2
| 21
| 81.83
|
ClC1=CNC2=CC1=NCCCC#C2
|
ClC1=CNC2=CC1=NCCCC#C2
| true
|
CC1CCC2CCCCCCC1C2
|
C1#CC2=CC(=NCCC1)C=CN2
| 192.649
| 54.4667
| 1.7919
| 2
| 1
| 22
| 24.39
|
CC1C(CC=C)C(O)(C=C)S1(=O)=O
|
C=CCC1C(C)S(=O)(=O)C1(O)C=C
| false
|
CCCC1C(C)C(C)(C)C1(C)CC
|
O=S1(=O)CCC1
| 202.275
| 51.8326
| 0.8702
| 3
| 1
| 27
| 54.37
|
NCC(ON=C)OC1=CC=C(O)S1
|
C=NOC(CN)Oc1ccc(O)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1ccsc1
| 202.235
| 50.0882
| 0.7495
| 6
| 2
| 23
| 77.07
|
NN=C(C(N)=O)C(=C)C1=NC=CS1
|
C=C(C(=NN)C(N)=O)c1nccs1
| false
|
CCC(C(C)C)C(C)C1CCCC1
|
c1cscn1
| 196.235
| 51.9648
| -0.0437
| 5
| 2
| 21
| 94.36
|
CC(O)CCC1=NC(=CS1)C(C)O
|
CC(O)CCc1nc(C(C)O)cs1
| false
|
CC(C)CCC1CCC(C(C)C)C1
|
c1cscn1
| 201.291
| 52.7496
| 1.5098
| 4
| 2
| 28
| 53.35
|
CCC(=O)CC1=NC=C(Cl)C=C1Cl
|
CCC(=O)Cc1ncc(Cl)cc1Cl
| false
|
CCC(C)CC1CCC(C)CC1C
|
c1ccncc1
| 218.083
| 53.259
| 2.91
| 2
| 0
| 22
| 29.96
|
CCON(C=C)C(=S)NNC(C)C
|
C=CN(OCC)C(=S)NNC(C)C
| false
|
CCCC(CC)C(C)CCC(C)C
| 203.311
| 57.6674
| 1.1709
| 3
| 2
| 30
| 36.53
|
|
CN1C2CC3C4C=C(NC1=S)C2C34
|
CN1C(=S)NC2=CC3C4CC1C2C34
| false
|
CC1CC2CC3C4CC(C1C)C2C34
|
S=C1NC2=CC3C4CC(N1)C2C34
| 192.287
| 53.9447
| 0.9545
| 1
| 1
| 25
| 15.27
|
N=C1N(CC=O)NS(=O)(=O)C11CO1
|
N=C1N(CC=O)NS(=O)(=O)C12CO2
| false
|
CCCC1CC(C)(C)C2(CC2)C1C
|
N=C1NNS(=O)(=O)C12CO2
| 205.195
| 41.2352
| -1.96093
| 5
| 2
| 20
| 102.86
|
C=C(C1CCC2NC12)C1=CSC=C1
|
C=C(c1ccsc1)C1CCC2NC21
| false
|
CC(C1CCCC1)C1CCC2CC21
|
C=C(c1ccsc1)C1CCC2NC21
| 191.299
| 56.7887
| 2.5117
| 2
| 1
| 26
| 21.94
|
CCC(N)C1=NC(CNC=N)=CS1
|
CCC(N)c1nc(CNC=N)cs1
| false
|
CCCCC1CCC(C(C)CC)C1
|
c1cscn1
| 198.295
| 54.9568
| 1.24957
| 4
| 3
| 27
| 74.79
|
CC12NC1C1C3C1S(=O)(=O)CC23O
|
CC12NC1C1C3C1S(=O)(=O)CC32O
| false
|
CC1(C)CC2(C)C3C(C31)C1CC12C
|
O=S1(=O)CC2C3NC3C3C2C31
| 201.247
| 44.8333
| -1.4954
| 4
| 2
| 24
| 76.31
|
CCC1=CNC(=S)NC2C(N)CC12
|
CCC1=CNC(=S)NC2C(N)CC12
| true
|
CCC1CCC(C)CC2C(C)CC12
|
S=C1NC=CC2CCC2N1
| 197.307
| 57.1138
| 0.4738
| 2
| 3
| 28
| 50.08
|
CC1OC(C=O)C1C1=CNC(=O)S1
|
CC1OC(C=O)C1c1c[nH]c(=O)s1
| false
|
CCC1CC(C)C1C1CCC(C)C1
|
O=c1[nH]cc(C2COC2)s1
| 199.231
| 48.0797
| 0.5062
| 4
| 1
| 22
| 59.16
|
ClC1=CN(C=NC1=O)C(C=O)C#N
|
N#CC(C=O)n1cnc(=O)c(Cl)c1
| false
|
CCC(CC)C1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 197.581
| 44.221
| 0.16028
| 5
| 0
| 17
| 75.75
|
NC1=NC=C(S1)N1CC=CS1(=O)=O
|
Nc1ncc(N2CC=CS2(=O)=O)s1
| false
|
CC1CCC(C2CCCC2(C)C)C1
|
O=S1(=O)C=CCN1c1cncs1
| 217.275
| 51.9322
| 0.3888
| 5
| 1
| 20
| 76.29
|
CC(=COCCCO)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)=COCCCO
| false
|
CCCCCCC(C)C(C)(C)CC
| 204.247
| 49.1646
| 0.2522
| 4
| 1
| 25
| 63.6
|
|
CC1CNC(=S)N(C1)N=COC=O
|
CC1CNC(=S)N(N=COC=O)C1
| false
|
CCCCCC1CC(C)CCC1C
|
S=C1NCCCN1
| 201.251
| 52.1117
| -0.0711
| 4
| 1
| 24
| 53.93
|
CNC(=S)NC1=NC(=C)C(O)CC1
|
C=C1N=C(NC(=S)NC)CCC1O
| false
|
CCC(C)CC1CCC(C)C(C)C1
|
C=C1CCCC=N1
| 199.279
| 56.6092
| 0.1472
| 3
| 3
| 26
| 56.65
|
NN1C=NC(O)=C1OS(=O)(=O)C#C
|
C#CS(=O)(=O)Oc1c(O)ncn1N
| false
|
CCC(C)(C)CC1C(C)CCC1C
|
c1c[nH]cn1
| 203.179
| 42.423
| -1.3982
| 7
| 2
| 18
| 107.44
|
CC1(CO)CC2=CSC=C2N=CN1
|
CC1(CO)Cc2cscc2N=CN1
| false
|
CCC1(C)CCCC2CCCC2C1
|
C1=Nc2cscc2CCN1
| 196.275
| 54.8015
| 1.3046
| 4
| 2
| 25
| 44.62
|
NC1CCOC1=CS(=O)(=O)OC=C
|
C=COS(=O)(=O)C=C1OCCC1N
| false
|
CCCC(C)(C)CC1CCCC1C
|
C=C1CCCO1
| 205.235
| 46.8292
| 0.0653
| 5
| 1
| 24
| 78.62
|
C=C1C2CC(C2)N2N1C(=N)SC2=O
|
C=C1C2CC(C2)n2c(=O)sc(=N)n21
| false
|
CC1CC(C)C2C(C)C3CC(C3)C12
|
C=C1C2CC(C2)n2c(=O)sc(=N)n21
| 195.247
| 49.5147
| 0.62617
| 5
| 1
| 22
| 50.78
|
C=C1CNC2CCNC(C1)S2(=O)=O
|
C=C1CNC2CCNC(C1)S2(=O)=O
| true
|
CC1CCC2CCCC(C1)C2(C)C
|
C=C1CNC2CCNC(C1)S2(=O)=O
| 202.279
| 50.8752
| -0.4038
| 4
| 2
| 27
| 58.2
|
CC1=C(O)N(C=CC=NO)C(=O)S1
|
Cc1sc(=O)n(C=CC=NO)c1O
| false
|
CCCCCC1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 200.219
| 50.5893
| 0.85452
| 6
| 2
| 21
| 74.82
|
CC1(CNC(=S)N1CC=NO)C#C
|
C#CC1(C)CNC(=S)N1CC=NO
| false
|
CCCCC1C(C)CCC1(C)CC
|
S=C1NCCN1
| 197.263
| 54.8232
| 0.0284
| 3
| 2
| 24
| 47.86
|
CC1C2NC2C2CC2S(=O)(=O)N1O
|
CC1C2NC2C2CC2S(=O)(=O)N1O
| true
|
CC1C2CC2C2CC2C(C)(C)C1C
|
O=S1(=O)NCC2NC2C2CC21
| 204.251
| 44.614
| -0.8616
| 4
| 2
| 25
| 79.55
|
CC=CC1=C(NC=N)N(N)SC1=O
|
CC=Cc1c(NC=N)n(N)sc1=O
| false
|
CCCC1C(C)CC(C)C1CCC
|
O=c1cc[nH]s1
| 198.251
| 55.8438
| 0.67567
| 5
| 3
| 23
| 83.9
|
CC1C2C1C(=O)NOC1=C2SN=C1
|
CC1C2C(=O)NOc3cnsc3C12
| false
|
CC1CCC2CCCC2C2C(C)C12
|
O=C1NOc2cnsc2C2CC12
| 196.231
| 46.2797
| 0.9162
| 4
| 1
| 21
| 51.22
|
CCC=CC(N)COC1=NSC=N1
|
CCC=CC(N)COc1ncsn1
| false
|
CCCCC(C)CCC1CCCC1
|
c1ncsn1
| 199.279
| 52.8104
| 1.2104
| 5
| 1
| 26
| 61.03
|
CC(N)(C=CNC(N)=S)C#CCN
|
CC(N)(C#CCN)C=CNC(N)=S
| false
|
CCCCC(C)(C)CCCC(C)C
| 198.295
| 58.4839
| -0.9872
| 3
| 4
| 27
| 90.09
|
|
O=C1NC2=CSC=C2N=C1C1CO1
|
O=c1[nH]c2cscc2nc1C1CO1
| false
|
CC1CC2CCCC2CC1C1CC1
|
O=c1[nH]c2cscc2nc1C1CO1
| 194.215
| 48.9337
| 1.0559
| 4
| 1
| 19
| 58.28
|
O=CNCC1=NSC2=C1CC1OC21
|
O=CNCc1nsc2c1CC1OC21
| false
|
CCCCC1CCC2C1CC1CC12
|
c1nsc2c1CC1OC21
| 196.231
| 46.3357
| 0.3851
| 4
| 1
| 21
| 54.52
|
CNCC1(CC1)C1CCNS1(=O)=O
|
CNCC1(C2CCNS2(=O)=O)CC1
| false
|
CCCC1(C2CCCC2(C)C)CC1
|
O=S1(=O)NCCC1C1CC1
| 204.295
| 50.9212
| -0.3223
| 3
| 2
| 29
| 58.2
|
O=C1N=C2N=CSN2CC2COC12
|
O=C1N=C2N=CSN2CC2COC12
| true
|
CC1CC2CCCC2CC2CCC12
|
O=C1N=C2N=CSN2CC2COC12
| 197.219
| 48.461
| -0.1103
| 5
| 0
| 20
| 54.26
|
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