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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C2CC(NCS2(=O)=O)C11CC1
|
C=C1C2CC(NCS2(=O)=O)C12CC2
| false
|
CC1C2CC(CCC2(C)C)C12CC2
|
C=C1C2CC(NCS2(=O)=O)C12CC2
| 199.275
| 49.9225
| 0.4392
| 3
| 1
| 26
| 46.17
|
OC1C=NN2C(=CC(Cl)=C12)C1CN1
|
OC1C=Nn2c(C3CN3)cc(Cl)c21
| false
|
CC1CCC2C(C3CC3)CC(C)C12
|
C1=Nn2c(ccc2C2CN2)C1
| 197.625
| 49.0355
| 0.6667
| 4
| 2
| 21
| 59.46
|
CC1C=C(C)CC(=N)N1C(=S)NO
|
CC1=CC(C)N(C(=S)NO)C(=N)C1
| false
|
CCC(C)C1C(C)CC(C)CC1C
|
N=C1CC=CCN1
| 199.279
| 54.9219
| 1.26787
| 3
| 3
| 26
| 59.35
|
O=S1(=O)CC2=C(O1)C=C1CC=NN21
|
O=S1(=O)Cc2c(cc3n2N=CC3)O1
| false
|
CC1(C)CC2CC3CCCC3C2C1
|
O=S1(=O)Cc2c(cc3n2N=CC3)O1
| 198.203
| 45.2778
| 0.1003
| 5
| 0
| 19
| 60.66
|
CCC=C1CCC(OS1(=O)=O)C#C
|
C#CC1CCC(=CCC)S(=O)(=O)O1
| false
|
CCCC1CCC(CC)CC1(C)C
|
C=C1CCCOS1(=O)=O
| 200.259
| 50.2338
| 1.4223
| 3
| 0
| 25
| 43.37
|
OC1CCNC2=C1C(NC=O)=NS2
|
O=CNc1nsc2c1C(O)CCN2
| false
|
CCCC1CCC2CCCC(C)C12
|
c1nsc2c1CCCN2
| 199.235
| 49.8672
| 0.5604
| 5
| 3
| 22
| 74.25
|
NC1C=CN=C1NS(=O)(=O)CCO
|
NC1C=CN=C1NS(=O)(=O)CCO
| true
|
CCCC(C)(C)CC1CCCC1C
|
C1=CN=CC1
| 205.239
| 48.5587
| -1.8488
| 5
| 3
| 24
| 104.78
|
CC(C1(O)CC=NN=C1)S(O)(=O)=O
|
CC(C1(O)C=NN=CC1)S(=O)(=O)O
| false
|
CC(C(C)(C)C)C1(C)CCCCC1
|
C1=NN=CCC1
| 206.223
| 47.5614
| -0.5459
| 5
| 2
| 23
| 99.32
|
N=C1NC2C=CCC(=O)C1S2(=O)=O
|
N=C1NC2C=CCC(=O)C1S2(=O)=O
| true
|
CC1CCCC2CC(C)C1C2(C)C
|
N=C1NC2C=CCC(=O)C1S2(=O)=O
| 200.219
| 46.1222
| -0.79463
| 4
| 2
| 21
| 87.09
|
S=C1NN=C2C=C(CC2N1)C1CO1
|
S=C1NN=C2C=C(C3CO3)CC2N1
| false
|
CC1CCC2CC(C3CC3)CC2C1
|
S=C1NN=C2C=C(C3CO3)CC2N1
| 195.247
| 52.5324
| -0.0824
| 3
| 2
| 22
| 48.95
|
OC1=C(C#CC#CC=O)C(Cl)=CS1
|
O=CC#CC#Cc1c(Cl)csc1O
| false
|
CCCCCCC1C(C)CCC1C
|
c1ccsc1
| 210.641
| 51.7118
| 1.6609
| 3
| 1
| 16
| 37.3
|
NS(=O)(=O)C(=C)C12CCCCC1O2
|
C=C(C12CCCCC1O2)S(N)(=O)=O
| false
|
CC(C(C)(C)C)C12CCCCC1C2
|
C1CCC2OC2C1
| 203.263
| 48.3192
| 0.5002
| 3
| 1
| 26
| 72.69
|
CC1(C)NC2=CSC(C=C)=C2C1=C
|
C=Cc1scc2c1C(=C)C(C)(C)N2
| false
|
CCC1CCC2CC(C)(C)C(C)C12
|
C=C1CNc2cscc21
| 191.299
| 61.1457
| 3.6084
| 2
| 1
| 26
| 12.03
|
CN(CC1CCOCO1)S(C)(=O)=O
|
CN(CC1CCOCO1)S(C)(=O)=O
| true
|
CC(CC1CCCCC1)C(C)(C)C
|
C1COCOC1
| 209.267
| 47.7828
| -0.3592
| 4
| 0
| 28
| 55.84
|
CC1=CC(=O)C23OS(=O)(=O)OC2C13
|
CC1=CC(=O)C23OS(=O)(=O)OC2C13
| true
|
CC1CC(C)C23CC(C)(C)CC2C13
|
O=C1C=CC2C3OS(=O)(=O)OC123
| 202.187
| 39.8628
| -0.4558
| 5
| 0
| 19
| 69.67
|
O=C1SN2NCCCCC=CC1=C2
|
O=c1sn2cc1C=CCCCCN2
| false
|
CC1CC2CCCCCCCC1C2
|
O=c1sn2cc1C=CCCCCN2
| 196.275
| 55.6917
| 1.6504
| 4
| 1
| 25
| 34.03
|
CC1CC2CC3NC(=S)NC1C3C2
|
CC1CC2CC3NC(=S)NC1C3C2
| true
|
CC1CC2CC3CC(C)C(C1)C2C3
|
S=C1NC2CCC3CC(N1)C2C3
| 196.319
| 56.4404
| 1.2673
| 1
| 2
| 29
| 24.06
|
OC1CC(=CS(O)(=O)=O)C2(O)CC12
|
O=S(=O)(O)C=C1CC(O)C2CC12O
| false
|
CC1CC(CC(C)(C)C)C2(C)CC12
|
C=C1CCC2CC12
| 206.219
| 43.3122
| -0.7263
| 4
| 3
| 23
| 94.83
|
C#CC12CC(C1)N1SC=NC1=NO2
|
C#CC12CC(C1)N1SC=NC1=NO2
| true
|
CCC12CCC3CCCC3C(C1)C2
|
C1=NC2=NOC3CC(C3)N2S1
| 193.231
| 51.028
| 0.8141
| 5
| 0
| 20
| 37.19
|
COC1=C(NC2=C1C(=O)SN2)C=C
|
C=Cc1[nH]c2[nH]sc(=O)c2c1OC
| false
|
CCC1CC2CCC(C)C2C1CC
|
O=c1s[nH]c2[nH]ccc12
| 196.231
| 53.4394
| 1.5693
| 3
| 2
| 21
| 57.88
|
O=C1C2C=CC3CC2OC3S1(=O)=O
|
O=C1C2C=CC3CC2OC3S1(=O)=O
| true
|
CC1C2CCC3CC2CC3C1(C)C
|
O=C1C2C=CC3CC2OC3S1(=O)=O
| 200.215
| 43.3248
| -0.1414
| 4
| 0
| 21
| 60.44
|
C1C2C1N1CC3C(N23)C2=C1SN=C2
|
c1nsc2c1C1C3CN2C2CC2N31
| false
|
C1CC2C3CC4C(C2C1)C4C1CC31
|
c1nsc2c1C1C3CN2C2CC2N31
| 191.259
| 50.021
| 0.8429
| 4
| 0
| 22
| 19.14
|
CN=C1NC(CC2CNC2=O)=NS1
|
CN=c1[nH]c(CC2CNC2=O)ns1
| false
|
CCC1CCC(CC2CCC2C)C1
|
N=c1[nH]c(CC2CNC2=O)ns1
| 198.251
| 48.1554
| -0.7098
| 4
| 2
| 23
| 70.14
|
ON=C(NC(=S)N(C=C)C=C)C=C
|
C=CC(=NO)NC(=S)N(C=C)C=C
| false
|
CCC(CC)CC(C)C(CC)CC
| 197.263
| 57.3852
| 1.4236
| 3
| 2
| 24
| 47.86
|
|
C=C1C=NOC2C3NC(C12)S3(=O)=O
|
C=C1C=NOC2C1C1NC2S1(=O)=O
| false
|
CC1CCCC2C1C1CC2C1(C)C
|
C=C1C=NOC2C1C1NC2S1(=O)=O
| 200.219
| 45.6265
| -0.7728
| 5
| 1
| 21
| 67.76
|
CC12C3C4NC3S(=O)(=O)C1C4C2=O
|
CC12C(=O)C3C4NC(C41)S(=O)(=O)C32
| false
|
CC1C2C3CC4C3C1(C)C2C4(C)C
|
O=C1C2C3NC4C3C1C2S4(=O)=O
| 199.231
| 43.5135
| -1.0837
| 4
| 1
| 22
| 63.24
|
CC1(CC2CC2C1)NC1=CSN=N1
|
CC1(Nc2csnn2)CC2CC2C1
| false
|
CC1(CC2CCCC2)CC2CC2C1
|
c1snnc1NC1CC2CC2C1
| 195.291
| 52.7677
| 2.1386
| 4
| 1
| 26
| 37.81
|
CC1=C(O)C(N)=C2N1SC=C2C=O
|
Cc1c(O)c(N)c2c(C=O)csn12
| false
|
CCC1CCC2C(C)C(C)C(C)C12
|
c1cc2ccsn2c1
| 196.231
| 51.4757
| 1.40952
| 5
| 2
| 21
| 67.73
|
C1NC23C=NOC2C2=C(SN=N2)C13
|
C1=NOC2c3nnsc3C3CNC132
| false
|
C1CC2C(C1)C1CCC13CCCC23
|
C1=NOC2c3nnsc3C3CNC132
| 194.219
| 45.7017
| 0.0344
| 6
| 1
| 19
| 59.4
|
CCC=C(OC=CNC(N)=S)C=O
|
CCC=C(C=O)OC=CNC(N)=S
| false
|
CCCC(CC)CCCCC(C)C
| 200.263
| 54.5841
| 0.8002
| 3
| 2
| 25
| 64.35
|
|
CC(=C)C1=NNC(=S)NS(=O)(=O)C1
|
C=C(C)C1=NNC(=S)NS(=O)(=O)C1
| false
|
CC1CCC(C(C)C)CC(C)(C)C1
|
O=S1(=O)CC=NNC(=S)N1
| 219.291
| 54.9052
| -0.274
| 4
| 2
| 22
| 70.56
|
C=C1CNC2=C(NC1C#C)N=CS2
|
C#CC1Nc2ncsc2NCC1=C
| false
|
CCC1CC2CCCC2CCC1C
|
C=C1CNc2ncsc2NC1
| 191.259
| 55.9874
| 1.5385
| 4
| 2
| 22
| 36.95
|
OC1=CSC=C1C(CC=O)N1CC1
|
O=CCC(c1cscc1O)N1CC1
| false
|
CCCC(C1CC1)C1CCCC1C
|
c1cc(CN2CC2)cs1
| 197.259
| 50.9788
| 1.3994
| 4
| 1
| 24
| 40.31
|
O=CN1SC2=C(OCC3CN23)C1=O
|
O=Cn1sc2c(c1=O)OCC1CN21
| false
|
CCC1CC2C3CC3CCC2C1C
|
O=c1[nH]sc2c1OCC1CN21
| 198.203
| 47.3565
| -0.4709
| 6
| 0
| 19
| 51.31
|
CN(C=COCC=O)C(=S)NC=C
|
C=CNC(=S)N(C)C=COCC=O
| false
|
CCCCCCC(C)C(C)CCC
| 200.263
| 54.8497
| 0.6229
| 3
| 1
| 25
| 41.57
|
|
NC(=S)N1CC2NC(=O)C=C2CO1
|
NC(=S)N1CC2NC(=O)C=C2CO1
| true
|
CC1CC2CCC(C(C)C)CC2C1
|
O=C1C=C2CONCC2N1
| 199.235
| 49.4571
| -1.098
| 3
| 2
| 22
| 67.59
|
CN1C2CC(C2)N=C2SNC(=O)N12
|
CN1C2CC(C2)N=C2SNC(=O)N21
| false
|
CC1CCC2CC3CC(C3)C(C)C12
|
O=C1NSC2=NC3CC(C3)NN12
| 198.251
| 49.9697
| 0.4072
| 4
| 1
| 23
| 47.94
|
CS(=O)(=O)OC1C2CCNC1C2=O
|
CS(=O)(=O)OC1C2CCNC1C2=O
| true
|
CC1C2CCCC1C2CC(C)(C)C
|
O=C1C2CCNC1C2
| 205.235
| 44.6215
| -1.108
| 5
| 1
| 24
| 72.47
|
O=S1(=O)NC2C1OC1CCOC=C21
|
O=S1(=O)NC2C3=COCCC3OC21
| false
|
CC1(C)CC2C3CCCCC3CC21
|
O=S1(=O)NC2C3=COCCC3OC21
| 203.219
| 43.1565
| -0.6829
| 4
| 1
| 22
| 64.63
|
CC(C1COC(=N)N1)C1=CC=NS1
|
CC(c1ccns1)C1COC(=N)N1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
N=C1NC(Cc2ccns2)CO1
| 197.263
| 51.1314
| 1.16977
| 4
| 2
| 24
| 58
|
CC1(CC2=NC=CS2)CC(C1)C=C
|
C=CC1CC(C)(Cc2nccs2)C1
| false
|
CCC1CC(C)(CC2CCCC2)C1
|
c1csc(CC2CCC2)n1
| 193.315
| 56.846
| 3.2879
| 2
| 0
| 28
| 12.89
|
CC1CNN2N=CN=C2S(=O)(=O)C1
|
CC1CNn2ncnc2S(=O)(=O)C1
| false
|
CC1CCC2CCCC2C(C)(C)C1
|
O=S1(=O)CCCNn2ncnc21
| 202.239
| 45.4665
| -0.755
| 6
| 1
| 23
| 76.88
|
NN1CC2C3CN2C(CC3)S1(=O)=O
|
NN1CC2C3CCC(N2C3)S1(=O)=O
| false
|
CC1CC2C3CCC(C2C3)C1(C)C
|
O=S1(=O)NCC2C3CCC1N2C3
| 203.267
| 46.8192
| -1.0742
| 4
| 1
| 26
| 66.64
|
CC(=O)C1=NNC(C1)=CS(N)(=O)=O
|
CC(=O)C1=NNC(=CS(N)(=O)=O)C1
| false
|
CC(C)C1CCC(CC(C)(C)C)C1
|
C=C1CC=NN1
| 203.223
| 47.0589
| -0.9454
| 5
| 2
| 22
| 101.62
|
S=C1NC(CCC2=CN=CN12)C#C
|
C#CC1CCc2cncn2C(=S)N1
| false
|
CCC1CCC2CCCC2C(C)C1
|
S=C1NCCCc2cncn21
| 191.259
| 54.3007
| 0.5537
| 3
| 1
| 22
| 29.85
|
CNC(=O)C(C)=C1NS(=O)(=O)CO1
|
CNC(=O)C(C)=C1NS(=O)(=O)CO1
| true
|
CCC(C)C(C)C1CCC(C)(C)C1
|
C=C1NS(=O)(=O)CO1
| 206.223
| 44.7742
| -1.129
| 4
| 2
| 23
| 84.5
|
CCN(N=CC#N)S(=O)(=O)C#CC
|
CC#CS(=O)(=O)N(CC)N=CC#N
| false
|
CCCCC(CC)C(C)(C)CCC
| 199.235
| 48.8548
| 0.12828
| 4
| 0
| 22
| 73.53
|
|
CC1=CS(=O)(=O)C(C)=CCC1C=O
|
CC1=CS(=O)(=O)C(C)=CCC1C=O
| true
|
CCC1CCC(C)C(C)(C)CC1C
|
O=S1(=O)C=CCCC=C1
| 200.259
| 50.6048
| 1.4276
| 3
| 0
| 25
| 51.21
|
CN1CC2C=CS(=O)(=O)C2=C1C#N
|
CN1CC2C=CS(=O)(=O)C2=C1C#N
| true
|
CCC1C(C)CC2CCC(C)(C)C21
|
O=S1(=O)C=CC2CNC=C21
| 196.231
| 46.8188
| 0.22528
| 4
| 0
| 21
| 61.17
|
CC1=CS(=O)(=O)N2C=CC(=O)N=C12
|
CC1=CS(=O)(=O)n2ccc(=O)nc21
| false
|
CC1CCC2C(C1)C(C)CC2(C)C
|
O=c1ccn2c(n1)C=CS2(=O)=O
| 198.203
| 46.4658
| -0.2044
| 5
| 0
| 19
| 69.03
|
CN(C=C1C(C)=NNS1(=O)=O)N=C
|
C=NN(C)C=C1C(C)=NNS1(=O)=O
| false
|
CCC(C)CC1C(C)CCC1(C)C
|
C=C1C=NNS1(=O)=O
| 202.239
| 50.5595
| -0.3159
| 5
| 1
| 23
| 74.13
|
CCON1C=COCCNS1(=O)=O
|
CCON1C=COCCNS1(=O)=O
| true
|
CCCC1CCCCCCC1(C)C
|
O=S1(=O)NC=COCCN1
| 208.239
| 45.4795
| -0.4243
| 4
| 1
| 25
| 67.87
|
CN1CC(=C)CN2NC(=O)SC2=N1
|
C=C1CN(C)N=C2SC(=O)NN2C1
| false
|
CC1CC(C)CC2CC(C)CC2C1
|
C=C1CNN=C2SC(=O)NN2C1
| 198.251
| 52.0337
| 0.4324
| 5
| 1
| 23
| 47.94
|
CC1=C2CCC2=C(S1)C(CN)C#C
|
C#CC(CN)c1sc(C)c2c1CC2
| false
|
CCC(CC)C1CC(C)C2CCC21
|
c1scc2c1CC2
| 191.299
| 57.0924
| 1.83062
| 2
| 1
| 26
| 26.02
|
OCC1=NSN=C1C#CC(=C)C=C
|
C=CC(=C)C#Cc1nsnc1CO
| false
|
CCC(C)CCC1CCCC1CC
|
c1cnsn1
| 192.243
| 52.0468
| 1.1241
| 4
| 1
| 21
| 46.01
|
CNC1=NSC=C1C(=C)CCC=C
|
C=CCCC(=C)c1csnc1NC
| false
|
CCCCC(C)C1CCCC1CC
|
c1cnsc1
| 194.303
| 60.1257
| 3.1642
| 3
| 1
| 27
| 24.92
|
NC1=CN(O)C=C1C1=CC(=N)SN1
|
N=c1cc(-c2cn(O)cc2N)[nH]s1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
N=c1cc(-c2cc[nH]c2)[nH]s1
| 196.235
| 49.5473
| 0.84367
| 5
| 4
| 21
| 90.82
|
CC1C2C=C(OC12C)C1=CC=NS1
|
CC1C2C=C(c3ccns3)OC12C
| false
|
CC1C2CC(C3CCCC3)CC12C
|
C1=C(c2ccns2)OC2CC12
| 193.271
| 52.235
| 2.5388
| 3
| 0
| 24
| 22.12
|
COC(=O)C1CNCC2=C1C=CS2
|
COC(=O)C1CNCc2sccc21
| false
|
CCC(C)C1CCCC2CCCC21
|
c1cc2c(s1)CNCC2
| 197.259
| 50.7827
| 1.1079
| 4
| 1
| 24
| 38.33
|
CC1CCNC2=CC=C(S2)C2CN12
|
CC1CCNc2ccc(s2)C2CN12
| false
|
CC1CCCC2CCC(C2)C2CC12
|
c1cc2sc1NCCCN1CC21
| 194.303
| 56.3347
| 2.3089
| 3
| 1
| 27
| 15.04
|
CC1(C)C(N)C2=C(OC=O)SC=C12
|
CC1(C)c2csc(OC=O)c2C1N
| false
|
CCCC1CCC2C1C(C)C2(C)C
|
c1scc2c1CC2
| 197.259
| 50.9654
| 1.5743
| 4
| 1
| 24
| 52.32
|
CCCCC1(C=NOS1(=O)=O)C#N
|
CCCCC1(C#N)C=NOS1(=O)=O
| false
|
CCCCC1(CC)CCCC1(C)C
|
O=S1(=O)CC=NO1
| 202.235
| 46.3658
| 0.78478
| 5
| 0
| 23
| 79.52
|
CCC1=NN=C(S1)C(CC#C)OC
|
C#CCC(OC)c1nnc(CC)s1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1nncs1
| 196.275
| 52.487
| 1.8113
| 4
| 0
| 25
| 35.01
|
CC1=C(CO)C2=C(S1)C(O)C1CN21
|
Cc1sc2c(c1CO)N1CC1C2O
| false
|
CCC1C(C)CC2C(C)C3CC3C12
|
c1cc2c(s1)CC1CN21
| 197.259
| 51.0726
| 0.78442
| 4
| 2
| 24
| 43.47
|
CCNC(=S)N1CC(C1)S(N)(=O)=O
|
CCNC(=S)N1CC(S(N)(=O)=O)C1
| false
|
CCCC(C)C1CC(C(C)(C)C)C1
|
C1CNC1
| 223.323
| 54.7429
| -1.1465
| 3
| 2
| 26
| 75.43
|
COC1=NC(=NCCN)C(Cl)=CN1
|
COc1nc(=NCCN)c(Cl)c[nH]1
| false
|
CCCCC1CC(CC)CCC1C
|
N=c1cc[nH]cn1
| 202.645
| 49.6341
| -0.0689
| 4
| 2
| 24
| 76.29
|
CCC#CCN=C1SC=NN1CC
|
CCC#CCN=c1scnn1CC
| false
|
CCCCCCC1CCCC1CC
|
N=c1[nH]ncs1
| 195.291
| 54.275
| 1.2786
| 4
| 0
| 26
| 30.18
|
COC1=CC(CN)=C2NC(=S)NC12
|
COC1=CC(CN)=C2NC(=S)NC12
| true
|
CCC1CC(CC)C2CC(C)CC12
|
S=C1NC2=CC=CC2N1
| 197.263
| 53.8298
| -0.4106
| 3
| 3
| 24
| 59.31
|
ClC1=C(N(C=C)C=C1)C(=N)NN=C
|
C=Cn1ccc(Cl)c1C(=N)NN=C
| false
|
CCCC(C)C1C(C)CCC1CC
|
c1cc[nH]c1
| 196.641
| 55.3424
| 1.77257
| 3
| 2
| 22
| 53.17
|
CC1=C(C=CC(=NO)S1(=O)=O)C#N
|
CC1=C(C#N)C=CC(=NO)S1(=O)=O
| false
|
CCC1CCC(CC)C(C)(C)C1C
|
N=C1C=CC=CS1(=O)=O
| 198.203
| 45.5943
| 0.55628
| 5
| 1
| 19
| 90.52
|
CN1C(=C)C2=C(NS1(=O)=O)OC=N2
|
C=C1c2ncoc2NS(=O)(=O)N1C
| false
|
CC1C2CCCC2CC(C)(C)C1C
|
C=C1NS(=O)(=O)Nc2ocnc21
| 201.207
| 45.8425
| 0.2474
| 4
| 1
| 20
| 75.44
|
CC1=COC(NC2COS2(=O)=O)=C1
|
Cc1coc(NC2COS2(=O)=O)c1
| false
|
CC1CCC(CC2CCC2(C)C)C1
|
O=S1(=O)OCC1Nc1ccco1
| 203.219
| 45.7275
| 0.68602
| 5
| 1
| 22
| 68.54
|
CC(C=NN1CC1)C1=CSC(N)=N1
|
CC(C=NN1CC1)c1csc(N)n1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
C(Cc1cscn1)=NN1CC1
| 196.279
| 55.0064
| 1.1302
| 5
| 1
| 25
| 54.28
|
NC1C2CC1OC1=C(N2)C=C(N)S1
|
Nc1cc2c(s1)OC1CC(N2)C1N
| false
|
CC1CC2CC3CC(CC2C1)C3C
|
c1cc2c(s1)OC1CC(C1)N2
| 197.263
| 53.1505
| 0.6028
| 5
| 3
| 24
| 73.3
|
CC1=C(Cl)C2=C(N1)C(OC2)C1CO1
|
Cc1[nH]c2c(c1Cl)COC2C1CO1
| false
|
CC1CC2C(C3CC3)CCC2C1C
|
c1cc2c([nH]1)C(C1CO1)OC2
| 199.637
| 47.8097
| 1.94662
| 2
| 1
| 23
| 37.55
|
CCC(COC)C(C)(O)S(O)(=O)=O
|
CCC(COC)C(C)(O)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C(C)(C)C
| 212.267
| 47.8294
| 0.2553
| 4
| 2
| 29
| 83.83
|
|
NC(=O)C12CC1(O)S(=O)(=O)CCC2
|
NC(=O)C12CCCS(=O)(=O)C1(O)C2
| false
|
CC(C)C12CCCC(C)(C)C1(C)C2
|
O=S1(=O)CCCC2CC21
| 205.235
| 44.215
| -1.241
| 4
| 2
| 24
| 97.46
|
CCNC1=C(N)C=C(CC)C=C1Cl
|
CCNc1c(N)cc(CC)cc1Cl
| false
|
CCCC1C(C)CC(CC)CC1C
|
c1ccccc1
| 198.697
| 59.4061
| 2.9164
| 2
| 2
| 28
| 38.05
|
OC(C1=CCC(=O)C1)C1=NSN=C1
|
O=C1CC=C(C(O)c2cnsn2)C1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
O=C1CC=C(Cc2cnsn2)C1
| 196.231
| 47.1928
| 0.8608
| 5
| 1
| 21
| 63.08
|
CC1=CC(CCN)C2=NC(=N)SN12
|
CC1=CC(CCN)c2nc(=N)sn21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
N=c1nc2n(s1)C=CC2
| 196.279
| 52.3181
| 0.73087
| 5
| 2
| 25
| 67.69
|
CC(=O)N1C=CC(=O)CCS1(=O)=O
|
CC(=O)N1C=CC(=O)CCS1(=O)=O
| true
|
CC1CCC(C(C)C)C(C)(C)CC1
|
O=C1C=CNS(=O)(=O)CC1
| 203.219
| 45.0708
| -0.3488
| 4
| 0
| 22
| 71.52
|
ClC1=COC2=C1OC(COC2)C#C
|
C#CC1COCc2occ(Cl)c2O1
| false
|
CCC1CCCC2CCC(C)C2C1
|
c1cc2c(o1)COCCO2
| 198.605
| 46.623
| 1.8438
| 3
| 0
| 20
| 31.6
|
CC(=C)S(=O)(=O)N1CCCC(=O)O1
|
C=C(C)S(=O)(=O)N1CCCC(=O)O1
| false
|
CC1CCCC(C(C)(C)C(C)C)C1
|
O=C1CCCNO1
| 205.235
| 45.7658
| 0.4038
| 4
| 0
| 24
| 63.68
|
CC1C=CNC(=S)N(O)C=CC1C
|
CC1C=CNC(=S)N(O)C=CC1C
| true
|
CC1CCCC(C)C(C)CCC1C
|
S=C1NC=CCCC=CN1
| 198.291
| 55.9672
| 1.8653
| 2
| 2
| 27
| 35.5
|
CCNCC1(C)CNC(=S)NC1=N
|
CCNCC1(C)CNC(=S)NC1=N
| true
|
CCCCC1(C)CCC(C)CC1C
|
N=C1CCNC(=S)N1
| 200.311
| 58.1138
| 0.05717
| 3
| 4
| 29
| 59.94
|
COC(C)C1=C(C=CS1)C(=O)NO
|
COC(C)c1sccc1C(=O)NO
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1ccsc1
| 201.247
| 48.9957
| 1.5745
| 4
| 2
| 24
| 58.56
|
CNS(=O)(=O)COC1=C(C)ON=N1
|
CNS(=O)(=O)COc1nnoc1C
| false
|
CCC(C)(C)CCC1CCCC1C
|
c1conn1
| 207.211
| 42.5095
| -0.73648
| 6
| 1
| 22
| 94.32
|
NC1=CC(Cl)=C2CC(N12)C(=C)CO
|
C=C(CO)C1Cc2c(Cl)cc(N)n21
| false
|
CCC(C)C1CC2C(C)CC(C)C12
|
c1cc2n(c1)CC2
| 198.653
| 52.8212
| 1.3694
| 3
| 2
| 24
| 51.18
|
CNN=C1NC2CCC(O1)S2(=O)=O
|
CNN=C1NC2CCC(O1)S2(=O)=O
| true
|
CCCC1CC2CCC(C1)C2(C)C
|
N=C1NC2CCC(O1)S2(=O)=O
| 205.239
| 46.4452
| -1.0426
| 5
| 2
| 24
| 79.79
|
CNC1=C(OCC#C)SC(O)=C1N
|
C#CCOc1sc(O)c(N)c1NC
| false
|
CCCCC1CC(C)C(C)C1CC
|
c1ccsc1
| 198.247
| 54.2709
| 1.0896
| 5
| 3
| 23
| 67.51
|
CC(O)C(=NN)C1C=COS1(=O)=O
|
CC(O)C(=NN)C1C=COS1(=O)=O
| true
|
CCC(C(C)C)C1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 206.223
| 46.236
| -1.0758
| 6
| 2
| 23
| 101.98
|
CC(C#C)C1CNCC1NC(N)=S
|
C#CC(C)C1CNCC1NC(N)=S
| false
|
CCC(C)C1CCCC1CC(C)C
|
C1CCNC1
| 197.307
| 58.0658
| -0.3231
| 2
| 3
| 28
| 50.08
|
O=C1CC2CC11C(O2)=CNS1(=O)=O
|
O=C1CC2CC13C(=CNS3(=O)=O)O2
| false
|
CC1CC2CC3CCC(C)(C)C13C2
|
O=C1CC2CC13C(=CNS3(=O)=O)O2
| 201.203
| 41.9835
| -0.7387
| 4
| 1
| 20
| 72.47
|
CCCOCCC1=CC(C)=C(O)S1
|
CCCOCCc1cc(C)c(O)s1
| false
|
CCCCCCC1CC(C)C(C)C1
|
c1ccsc1
| 200.303
| 55.5348
| 2.73122
| 3
| 1
| 29
| 29.46
|
O=COCCS(=O)(=O)C(C=O)C#C
|
C#CC(C=O)S(=O)(=O)CCOC=O
| false
|
CCCCCC(C)(C)C(CC)CC
| 204.203
| 44.4878
| -1.2251
| 5
| 0
| 21
| 77.51
|
|
CC12CCN1S(=O)(=O)C=CC21CN1
|
CC12CCN1S(=O)(=O)C=CC21CN1
| true
|
CC1(C)CCC2(CC2)C2(C)CCC12
|
O=S1(=O)C=CC2(CN2)C2CCN21
| 200.263
| 48.5215
| -0.3501
| 3
| 1
| 25
| 59.32
|
CC=CC1=CS(=O)(=O)C(=C)C2CN12
|
C=C1C2CN2C(C=CC)=CS1(=O)=O
| false
|
CCCC1CC(C)(C)C(C)C2CC12
|
C=C1C2CN2C=CS1(=O)=O
| 197.259
| 51.4508
| 1.0302
| 3
| 0
| 24
| 37.15
|
OC1=C2CS(=O)(=O)NC(=O)N2N=C1
|
O=C1NS(=O)(=O)Cc2c(O)cnn21
| false
|
CC1CC(C)(C)CC2C(C)CCC12
|
O=C1NS(=O)(=O)Cc2ccnn21
| 203.179
| 40.4453
| -1.0102
| 6
| 2
| 18
| 101.29
|
NC=C1C=NC2=C1C(=O)S(=O)(=O)O2
|
NC=C1C=NC2=C1C(=O)S(=O)(=O)O2
| true
|
CCC1CCC2CC(C)(C)C(C)C12
|
C=C1C=NC2=C1C(=O)S(=O)(=O)O2
| 200.175
| 42.8002
| -0.9884
| 6
| 1
| 17
| 98.82
|
CCC(=NC1=C(O)SN=C1)N(C)C
|
CCC(=Nc1cnsc1O)N(C)C
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1cnsc1
| 199.279
| 54.8518
| 1.8503
| 4
| 1
| 26
| 48.72
|
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