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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCC2C1CC1=C2C(C)=CS1
|
Cc1csc2c1C1CNC(C)C1C2
| false
|
CC1CCC2C1CC1CCC(C)C12
|
c1cc2c(s1)CC1CNCC21
| 193.315
| 56.4557
| 2.30412
| 2
| 1
| 28
| 12.03
|
NCC(C=C)N(C=C)C(=S)NC=C
|
C=CNC(=S)N(C=C)C(C=C)CN
| false
|
CCCC(C)C(CC)C(CC)CC
| 197.307
| 61.0061
| 0.9632
| 2
| 2
| 28
| 41.29
|
|
CC1=C(OCC2OCC2O)SN=C1
|
Cc1cnsc1OCC1OCC1O
| false
|
CC1CCCC1CCC1CCC1C
|
c1cc(OCC2CCO2)sn1
| 201.247
| 48.0928
| 0.59002
| 5
| 1
| 24
| 51.58
|
NCC1CC2=C(SN=C2)C1CCO
|
NCC1Cc2cnsc2C1CCO
| false
|
CCCC1C(CC)CC2CCCC21
|
c1nsc2c1CCC2
| 198.291
| 52.8062
| 0.7401
| 4
| 2
| 27
| 59.14
|
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
|
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
| true
|
CC1C2C(C3CC3)C2C(C)C1(C)C
|
O=C1C2C(C3CN3)N2C(=O)S1(=O)=O
| 202.191
| 40.5285
| -1.914
| 5
| 1
| 19
| 93.23
|
CNN(CC1=NSC(C)=C1Cl)C=O
|
CNN(C=O)Cc1nsc(C)c1Cl
| false
|
CCC(CC)CC1CCC(C)C1C
|
c1cnsc1
| 219.697
| 52.5277
| 1.19772
| 4
| 1
| 23
| 45.23
|
CC(C=CS(=O)(=O)COC=C)C#N
|
C=COCS(=O)(=O)C=CC(C)C#N
| false
|
CCCCC(C)(C)CCC(C)CC
| 201.247
| 48.9858
| 1.19218
| 4
| 0
| 24
| 67.16
|
|
O=CC=C1N=CC2=C1C(C=O)=CS2
|
O=CC=C1N=Cc2scc(C=O)c21
| false
|
CCCC1CCC2CCC(CC)C12
|
C=C1N=Cc2sccc21
| 191.211
| 51.3415
| 1.5329
| 4
| 0
| 18
| 46.5
|
C(CC1CC1)C=CCC1=CSN=C1
|
C(=CCc1cnsc1)CCC1CC1
| false
|
C(CCC1CCCC1)CCC1CC1
|
C(=CCc1cnsc1)CCC1CC1
| 193.315
| 56.916
| 3.432
| 2
| 0
| 28
| 12.89
|
O=CS(=O)(=O)C1OC=NNC2CC12
|
O=CS(=O)(=O)C1OC=NNC2CC21
| false
|
CCC(C)(C)C1CCCCC2CC21
|
C1=NNC2CC2CO1
| 204.207
| 44.066
| -1.1309
| 6
| 1
| 21
| 84.83
|
CC1(C)C2C1S(=O)(=O)N(N)C2=NO
|
CC1(C)C2C(=NO)N(N)S(=O)(=O)C21
| false
|
CCC1C(C)C(C)(C)C2C1C2(C)C
|
N=C1NS(=O)(=O)C2CC12
| 205.239
| 45.2267
| -0.6822
| 5
| 2
| 24
| 95.99
|
OCC1=C(NC=C1Cl)C1=CC=CN1
|
OCc1c(Cl)c[nH]c1-c1ccc[nH]1
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1c[nH]c(-c2ccc[nH]2)c1
| 196.637
| 51.5122
| 2.1555
| 1
| 3
| 22
| 51.81
|
CC=CC(C=O)C1=CCCS1(=O)=O
|
CC=CC(C=O)C1=CCCS1(=O)=O
| true
|
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)C=CCC1
| 200.259
| 50.8548
| 1.08
| 3
| 0
| 25
| 51.21
|
CN1CCC2C3OS(=O)(=O)C(C1)C23
|
CN1CCC2C3OS(=O)(=O)C(C1)C23
| true
|
CC1CCC2C3CC(C)(C)C(C1)C23
|
O=S1(=O)OC2C3CCNCC1C32
| 203.263
| 46.6748
| -0.3349
| 4
| 0
| 26
| 46.61
|
CC1=C(O)C=C(S1)N(CCO)C=N
|
Cc1sc(N(C=N)CCO)cc1O
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
c1ccsc1
| 200.263
| 53.9363
| 1.16789
| 4
| 3
| 25
| 67.55
|
CC(C)C(CC=C(C)C)NC(N)=S
|
CC(C)=CCC(NC(N)=S)C(C)C
| false
|
CC(C)CCC(CC(C)C)C(C)C
| 200.351
| 62.5951
| 2.2005
| 1
| 2
| 33
| 38.05
|
|
CC1=NOC2C1S(=O)(=O)ON=C2C
|
CC1=NOS(=O)(=O)C2C(C)=NOC12
| false
|
CC1CCC(C)(C)C2C(C)CCC12
|
O=S1(=O)ON=CC2ON=CC21
| 204.207
| 44.8838
| -0.1344
| 6
| 0
| 21
| 77.32
|
C=CC1NC(=S)N2CC=CC12C=C
|
C=CC1NC(=S)N2CC=CC12C=C
| true
|
CCC1CC(C)C2CCCC12CC
|
S=C1NCC2C=CCN12
| 192.287
| 58.4927
| 1.2257
| 1
| 1
| 25
| 15.27
|
CN1OC2=C(N(C=C)C=C2Cl)C1=N
|
C=Cn1cc(Cl)c2on(C)c(=N)c21
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
N=c1[nH]oc2cc[nH]c12
| 197.625
| 50.4267
| 1.80617
| 4
| 1
| 21
| 46.85
|
C=CCC1=C(C=NS1)C1COC1=O
|
C=CCc1sncc1C1COC1=O
| false
|
CCCC1CCCC1C1CCC1C
|
O=C1OCC1c1cnsc1
| 195.243
| 49.715
| 1.512
| 4
| 0
| 22
| 39.19
|
CC=C1CC(=C)CS(=O)(=O)C(C)=C1
|
C=C1CC(=CC)C=C(C)S(=O)(=O)C1
| false
|
CCC1CC(C)CC(C)(C)C(C)C1
|
C=C1C=CS(=O)(=O)CC(=C)C1
| 198.287
| 55.0578
| 2.2112
| 2
| 0
| 27
| 34.14
|
CC1C2CC(C3OC1S3(=O)=O)C2=O
|
CC1C2CC(C2=O)C2OC1S2(=O)=O
| false
|
CC1C2CC1C1CC(C2C)C1(C)C
|
O=C1C2CC1C1OC(C2)S1(=O)=O
| 202.231
| 43.3488
| -0.0615
| 4
| 0
| 23
| 60.44
|
CC1N2CC(C1=O)C1=C2SNC1=O
|
CC1C(=O)C2CN1c1s[nH]c(=O)c12
| false
|
CC1CCC2C3CC(C(C)C3C)C12
|
O=C1CN2CC1c1c2s[nH]c1=O
| 196.231
| 49.4957
| 0.3112
| 4
| 1
| 21
| 53.17
|
NCCC1COS(=O)(=O)CC11CO1
|
NCCC1COS(=O)(=O)CC12CO2
| false
|
CCCC1CCC(C)(C)CC12CC2
|
O=S1(=O)CC2(CCO1)CO2
| 207.251
| 45.5832
| -0.9196
| 5
| 1
| 26
| 81.92
|
CC1(C)C(CC=C)NNC(=S)N1N
|
C=CCC1NNC(=S)N(N)C1(C)C
| false
|
CCCC1CCC(C)C(C)C1(C)C
|
S=C1NCCNN1
| 200.311
| 57.5768
| 0.2781
| 3
| 3
| 29
| 53.32
|
CC(O)C(C)C(N)C1=C(N)N=NS1
|
CC(O)C(C)C(N)c1snnc1N
| false
|
CC(C)C(C)C(C)C1CCCC1C
|
c1csnn1
| 202.283
| 52.0946
| 0.137
| 6
| 3
| 27
| 98.05
|
CC1(OCS1(=O)=O)C=CC=CC#C
|
C#CC=CC=CC1(C)OCS1(=O)=O
| false
|
CCCCCCC1(C)CCC1(C)C
|
O=S1(=O)COC1
| 198.243
| 50.3898
| 0.8507
| 3
| 0
| 23
| 43.37
|
O=CC12CC1S(=O)(=O)C1NCC=C21
|
O=CC12CC1S(=O)(=O)C1NCC=C12
| false
|
CCC12CC1C(C)(C)C1CCCC12
|
O=S1(=O)C2NCC=C2C2CC21
| 199.231
| 45.6955
| -0.7719
| 4
| 1
| 22
| 63.24
|
CN=C1N2N=CC=C2OC(C)=C1Cl
|
CN=c1c(Cl)c(C)oc2ccnn12
| false
|
CCC1C(C)C(C)CC2CCCC21
|
N=c1ccoc2ccnn12
| 197.625
| 48.692
| 1.41962
| 4
| 0
| 21
| 42.8
|
NC1C=NOC1C1=C(C=NS1)C#C
|
C#Cc1cnsc1C1ON=CC1N
| false
|
CCC1CCCC1C1CCCC1C
|
C1=NOC(c2ccns2)C1
| 193.231
| 50.3424
| 0.5088
| 5
| 1
| 20
| 60.5
|
CNN=CNCC1=CN=C(S1)C=C
|
C=Cc1ncc(CNC=NNC)s1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cscn1
| 196.279
| 56.5964
| 1.0384
| 4
| 2
| 25
| 49.31
|
CCC(O)C(O)=C(O)C1=CSC=C1
|
CCC(O)C(O)=C(O)c1ccsc1
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1ccsc1
| 200.259
| 52.7944
| 2.3036
| 4
| 3
| 25
| 60.69
|
OC1(CC1ON=C)C1=C(Cl)C=CN1
|
C=NOC1CC1(O)c1[nH]ccc1Cl
| false
|
CCCC1CC1(C)C1CCCC1C
|
c1c[nH]c(C2CC2)c1
| 200.625
| 48.7385
| 1.2602
| 3
| 2
| 22
| 57.61
|
CC1=CC(OCCC1)S(=O)(=O)NN
|
CC1=CC(S(=O)(=O)NN)OCCC1
| false
|
CCC(C)(C)C1CCCCC(C)C1
|
C1=CCOCCC1
| 206.267
| 48.9739
| -0.1377
| 4
| 2
| 27
| 81.42
|
CNCC1OC1CCC1=CSC=C1
|
CNCC1OC1CCc1ccsc1
| false
|
CCCC1CC1CCC1CCCC1
|
c1cc(CCC2CO2)cs1
| 197.303
| 55.2277
| 1.6675
| 3
| 1
| 28
| 24.56
|
NC1=CC(=O)C(=C)C2NC2S1(=O)=O
|
C=C1C(=O)C=C(N)S(=O)(=O)C2NC12
| false
|
CC1CC(C)C(C)(C)C2CC2C1C
|
C=C1C(=O)C=CS(=O)(=O)C2NC12
| 200.219
| 46.0489
| -1.3619
| 5
| 2
| 21
| 99.17
|
CC1CN2N(O1)C(=O)C=C(Cl)C2=N
|
CC1Cn2c(=N)c(Cl)cc(=O)n2O1
| false
|
CC1CC2C(C)CC(C)C(C)C2C1
|
N=c1ccc(=O)n2n1CCO2
| 201.613
| 45.5987
| -0.38663
| 5
| 1
| 21
| 60.01
|
NCC12CC(N1)C1=C(C=CS1)C2O
|
NCC12CC(N1)c1sccc1C2O
| false
|
CCC12CC(C1)C1CCCC1C2C
|
c1cc2c(s1)C1CC(C2)N1
| 196.275
| 51.5579
| 0.527
| 4
| 3
| 25
| 58.28
|
O=S1(=O)C2OC1(CC#C)C1NCC21
|
C#CCC12OC(C3CNC31)S2(=O)=O
| false
|
CCCC12CC(C3CCC31)C2(C)C
|
O=S1(=O)C2OC1C1NCC12
| 199.231
| 45.2545
| -0.9213
| 4
| 1
| 22
| 55.4
|
CCC#CC1=C(C)SN(C=C)C1=O
|
C=Cn1sc(C)c(C#CCC)c1=O
| false
|
CCCCC1C(C)CC(CC)C1C
|
O=c1ccs[nH]1
| 193.271
| 56.872
| 2.08022
| 3
| 0
| 24
| 22
|
ClC1=COC2=NOC3CC(C3)C2=C1
|
ClC1=COC2=NOC3CC(C3)C2=C1
| true
|
CC1CCC2CCC3CC(C3)C2C1
|
C1=COC2=NOC3CC(C3)C2=C1
| 197.621
| 48.136
| 2.1455
| 3
| 0
| 21
| 30.82
|
CC1OCC2OCC1N(N)S2(=O)=O
|
CC1OCC2OCC1N(N)S2(=O)=O
| true
|
CC1CCC2CCC1C(C)C2(C)C
|
O=S1(=O)NC2COCC1OC2
| 208.239
| 43.8882
| -1.3645
| 5
| 1
| 25
| 81.86
|
CC12C=CS(=O)(=O)OC1C(N)C2N
|
CC12C=CS(=O)(=O)OC1C(N)C2N
| true
|
CC1C(C)C2(C)CCC(C)(C)CC12
|
O=S1(=O)C=CC2CCC2O1
| 204.251
| 46.9906
| -1.0968
| 5
| 2
| 25
| 95.41
|
CCN(C)CCC(=C)C1=CN=NS1
|
C=C(CCN(C)CC)c1cnns1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1csnn1
| 197.307
| 56.731
| 1.8931
| 4
| 0
| 28
| 29.02
|
O=CC1=C(C=C(CC2CC2)S1)C#N
|
N#Cc1cc(CC2CC2)sc1C=O
| false
|
CCC1CC(CC2CC2)CC1CC
|
c1csc(CC2CC2)c1
| 191.255
| 50.8495
| 2.38478
| 3
| 0
| 22
| 40.86
|
OCC1CN2C(=O)SC(C#N)=C2C1
|
N#Cc1sc(=O)n2c1CC(CO)C2
| false
|
CCC1CC2C(C)CC(CC)C2C1
|
O=c1scc2n1CCC2
| 196.231
| 47.5738
| -0.05392
| 5
| 1
| 21
| 66.02
|
CC1NC2C3OC(C13)C1=CSN=C21
|
CC1NC2c3nscc3C3OC2C13
| false
|
CC1CC2C3CCCC3C3CC2C13
|
c1snc2c1C1OC3C2NCC13
| 194.259
| 48.5567
| 1.2456
| 4
| 1
| 23
| 34.15
|
CC12CC3OC(C1=NO)S(=O)(=O)C23
|
CC12CC3OC(C1=NO)S(=O)(=O)C32
| false
|
CCC1C2CC3CC1(C)C3C2(C)C
|
N=C1C2CC3OC1S(=O)(=O)C32
| 203.219
| 43.3143
| -0.2515
| 5
| 1
| 22
| 75.96
|
CC(CC(C)S(N)(=O)=O)NC(N)=N
|
CC(CC(C)S(N)(=O)=O)NC(=N)N
| false
|
CC(C)CC(C)CC(C)C(C)(C)C
| 208.287
| 51.698
| -1.07493
| 3
| 4
| 29
| 122.06
|
|
CCCC1(C)N(N)C(=S)NC=C1C
|
CCCC1(C)C(C)=CNC(=S)N1N
| false
|
CCCC1(C)C(C)CCC(C)C1C
|
S=C1NC=CCN1
| 199.323
| 58.8301
| 1.5128
| 2
| 2
| 30
| 41.29
|
NC(CCO)C1COC2=CSN=C12
|
NC(CCO)C1COc2csnc21
| false
|
CCCC(C)C1CCC2CCCC21
|
c1snc2c1OCC2
| 200.263
| 50.0282
| 0.3288
| 5
| 2
| 25
| 68.37
|
CCC1(O)CN(C1)N=C1OC=NS1
|
CCC1(O)CN(N=c2ocns2)C1
| false
|
CCC1(C)CC(CC2CCCC2)C1
|
c1nsc(=NN2CCC2)o1
| 201.251
| 46.7568
| 0.0085
| 6
| 1
| 24
| 61.86
|
CN(C)C(CO)C=CC1=NSC=C1
|
CN(C)C(C=Cc1ccsn1)CO
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1cnsc1
| 198.291
| 55.7088
| 1.0788
| 4
| 1
| 27
| 36.36
|
C#CC1=CC2=C(O1)C1=C(N2)SC=N1
|
C#Cc1cc2[nH]c3scnc3c2o1
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1cc2[nH]c3scnc3c2o1
| 188.211
| 51.6777
| 2.3519
| 3
| 1
| 17
| 41.82
|
O=CNOC1CC2CS(=O)(=O)CC12
|
O=CNOC1CC2CS(=O)(=O)CC21
| false
|
CCCCC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CCC2C1
| 205.235
| 44.3235
| -0.9029
| 4
| 1
| 24
| 72.47
|
CC1C(N)C(CN)S(=O)(=O)N1C=N
|
CC1C(N)C(CN)S(=O)(=O)N1C=N
| true
|
CCC1C(C)C(C)C(CC)C1(C)C
|
O=S1(=O)CCCN1
| 206.271
| 49.8223
| -1.71803
| 5
| 3
| 27
| 113.27
|
O=C1CS(=O)(=O)N2CC2(CN1)C#N
|
N#CC12CNC(=O)CS(=O)(=O)N1C2
| false
|
CCC12CCC(C)CC(C)(C)C1C2
|
O=C1CS(=O)(=O)N2CC2CN1
| 201.207
| 41.8465
| -1.97602
| 4
| 1
| 20
| 90.04
|
CCC1(N)CC2=C(OC1=C)SC=C2
|
C=C1Oc2sccc2CC1(N)CC
| false
|
CCC1(C)CC2CCCC2CC1C
|
C=C1CCc2ccsc2O1
| 195.287
| 55.0004
| 2.3042
| 3
| 1
| 26
| 35.25
|
CC(C=C)C(N)CC(=C)NC(N)=S
|
C=CC(C)C(N)CC(=C)NC(N)=S
| false
|
CCC(C)C(C)CC(C)CC(C)C
| 199.323
| 61.0145
| 0.8728
| 2
| 3
| 30
| 64.07
|
|
COCC(C)(C)C1OC1S(C)(=O)=O
|
COCC(C)(C)C1OC1S(C)(=O)=O
| true
|
CCCC(C)(C)C1CC1C(C)(C)C
|
C1CO1
| 208.279
| 49.1618
| 0.4285
| 4
| 0
| 29
| 55.9
|
NCC(=O)OC1=C(CC=C)C=CS1
|
C=CCc1ccsc1OC(=O)CN
| false
|
CCCC1CCCC1CC(C)CC
|
c1ccsc1
| 197.259
| 52.9094
| 1.3407
| 4
| 1
| 24
| 52.32
|
CC=C(C1COCO1)S(=O)(=O)C#N
|
CC=C(C1COCO1)S(=O)(=O)C#N
| true
|
CCC(C1CCCC1)C(C)(C)CC
|
C1COCO1
| 203.219
| 43.9818
| 0.15898
| 5
| 0
| 22
| 76.39
|
OC1C2C3CC(=O)C(CN23)S1(=O)=O
|
O=C1CC2C3C(O)S(=O)(=O)C1CN23
| false
|
CC1CC2C3CC1C(C)(C)C(C)C23
|
O=C1CC2C3CS(=O)(=O)C1CN23
| 203.219
| 42.6206
| -1.8726
| 5
| 1
| 22
| 74.45
|
O=CCNC1=NC(CNC=O)=CS1
|
O=CCNc1nc(CNC=O)cs1
| false
|
CCCCC1CCC(CCCC)C1
|
c1cscn1
| 199.235
| 49.5714
| -0.0001
| 5
| 2
| 22
| 71.09
|
CCCNC(C1CN1)S(=O)(=O)CC
|
CCCNC(C1CN1)S(=O)(=O)CC
| true
|
CCCCC(C1CC1)C(C)(C)CC
|
C1CN1
| 206.311
| 53.3332
| -0.2814
| 4
| 2
| 31
| 68.11
|
CC1CN(C1)C(C(C)=C)S(N)(=O)=O
|
C=C(C)C(N1CC(C)C1)S(N)(=O)=O
| false
|
CC1CC(C(C(C)C)C(C)(C)C)C1
|
C1CNC1
| 204.295
| 52.4462
| 0.1288
| 3
| 1
| 29
| 63.4
|
CC1=CSC2=C1C(COC2=C)=CO
|
C=C1OCC(=CO)c2c(C)csc21
| false
|
CCC1CCC(C)C2CCC(C)C12
|
C=C1COC(=C)c2sccc21
| 194.255
| 54.6478
| 2.95632
| 3
| 1
| 23
| 29.46
|
ClC1=C(ON=C1)C12CC3C(C1)C3N2
|
Clc1cnoc1C12CC3C(C1)C3N2
| false
|
CC1CCCC1C12CC3C(C1)C3C2
|
c1cc(C23CC4C(C2)C4N3)on1
| 196.637
| 46.3287
| 1.5349
| 3
| 1
| 22
| 38.06
|
O=S1(=O)OC2=C1NOC2=NC1CC1
|
O=S1(=O)Oc2c1[nH]oc2=NC1CC1
| false
|
CC1(C)CC2C(CC3CC3)CCC21
|
O=S1(=O)Oc2c1[nH]oc2=NC1CC1
| 202.191
| 39.4575
| -0.2481
| 5
| 1
| 19
| 84.66
|
COCCOC1=NS(=O)(=O)C=C1C
|
COCCOC1=NS(=O)(=O)C=C1C
| true
|
CCCCCC1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 205.235
| 47.9398
| 0.2951
| 4
| 0
| 24
| 64.96
|
C1CC2=CC(=CS2)C=CC#CCN1
|
C1#CCNCCc2cc(cs2)C=C1
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1#CCNCCc2cc(cs2)C=C1
| 189.283
| 57.7027
| 1.9104
| 2
| 1
| 24
| 12.03
|
OC1C2C(=O)CS(=O)(=O)NC12C=C
|
C=CC12NS(=O)(=O)CC(=O)C1C2O
| false
|
CCC12CC(C)(C)CC(C)C1C2C
|
O=C1CS(=O)(=O)NC2CC12
| 203.219
| 44.3543
| -1.596
| 4
| 2
| 22
| 83.47
|
NCC1(CNS1(=O)=O)C(=C)OC=O
|
C=C(OC=O)C1(CN)CNS1(=O)=O
| false
|
CCCC(C)C1(CC)CCC1(C)C
|
O=S1(=O)CCN1
| 206.223
| 44.9969
| -1.6964
| 5
| 2
| 23
| 98.49
|
CC1C2CCCCON2C(=S)N1N
|
CC1C2CCCCON2C(=S)N1N
| true
|
CC1C(C)C2CCCCCC2C1C
|
S=C1NCC2CCCCON12
| 201.295
| 53.5164
| 0.6352
| 3
| 1
| 28
| 41.73
|
CCC1=C(OC(C)C)C(C)=C(C)S1
|
CCc1sc(C)c(C)c1OC(C)C
| false
|
CCC1CC(C)C(C)C1CC(C)C
|
c1ccsc1
| 198.331
| 58.935
| 3.71454
| 2
| 0
| 31
| 9.23
|
CC1(CNS(N)(=O)=O)CNN=CC1
|
CC1(CNS(N)(=O)=O)CC=NNC1
| false
|
CC(C)(C)CCC1(C)CCCCC1
|
C1=NNCCC1
| 206.271
| 50.3286
| -1.2351
| 4
| 3
| 27
| 96.58
|
CC1OCC2NC2C1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1C(C)OCC2NC21
| false
|
CCC(C)(C)C1C(C)CCC2CC21
|
C1CC2NC2CO1
| 201.247
| 47.6665
| -0.8804
| 4
| 1
| 24
| 65.31
|
O=CCC=C1OC2=C(C=NS2)C=C1
|
O=CCC=C1C=Cc2cnsc2O1
| false
|
CCCCC1CCC2CCCC2C1
|
C=C1C=Cc2cnsc2O1
| 193.227
| 50.54
| 2.0216
| 4
| 0
| 20
| 39.19
|
COC1=C(CN(C)C=NO)C=NS1
|
COc1sncc1CN(C)C=NO
| false
|
CCCC(C)CC1CCCC1CC
|
c1cnsc1
| 201.251
| 50.4115
| 1.001
| 5
| 1
| 24
| 57.95
|
COC1COC(CO)S(=O)(=O)C=C1
|
COC1C=CS(=O)(=O)C(CO)OC1
| false
|
CCC1CCC(CC)C(C)(C)CC1
|
O=S1(=O)C=CCCOC1
| 208.235
| 45.6826
| -0.7215
| 5
| 1
| 25
| 72.83
|
CCC1(CNC(=S)N1)C1NC1CN
|
CCC1(C2NC2CN)CNC(=S)N1
| false
|
CCC1CC1C1(CC)CCC(C)C1
|
S=C1NCC(C2CN2)N1
| 200.311
| 56.5245
| -1.088
| 3
| 4
| 29
| 72.02
|
NCC1ONC2=C(SC(N)=C2)C1=C
|
C=C1c2sc(N)cc2NOC1CN
| false
|
CCC1CCC2CC(C)CC2C1C
|
C=C1CONc2ccsc21
| 197.263
| 55.3155
| 1.0279
| 5
| 3
| 24
| 73.3
|
CN(C=CC1CNS1(=O)=O)C(C)=O
|
CC(=O)N(C)C=CC1CNS1(=O)=O
| false
|
CC(C)C(C)CCC1CCC1(C)C
|
O=S1(=O)CCN1
| 204.251
| 48.2945
| -0.72
| 3
| 1
| 25
| 66.48
|
O=C1NCC1(C#N)S(=O)(=O)C1CN1
|
N#CC1(S(=O)(=O)C2CN2)CNC1=O
| false
|
CCC1(C(C)(C)C2CC2)CCC1C
|
O=C1NCC1S(=O)(=O)C1CN1
| 201.207
| 42.0642
| -2.27732
| 5
| 2
| 20
| 108.97
|
CNCC(=COC)S(=O)(=O)N(C)N
|
CNCC(=COC)S(=O)(=O)N(C)N
| true
|
CCCC(CCC)C(C)(C)C(C)C
| 209.271
| 49.8889
| -1.1711
| 5
| 2
| 28
| 84.66
|
|
NC1=C2OC3ONC(=O)C3C2=CS1
|
Nc1scc2c1OC1ONC(=O)C21
| false
|
CC1CCC2C1CC1CCC(C)C12
|
O=C1NOC2Oc3cscc3C12
| 198.203
| 45.1161
| 0.1938
| 5
| 2
| 19
| 73.58
|
CC1(C(N)C1N)N1C(=O)SC=C1O
|
CC1(n2c(O)csc2=O)C(N)C1N
| false
|
CC1CCC(C)C1C1(C)C(C)C1C
|
O=c1sccn1C1CC1
| 201.251
| 49.8426
| -1.0012
| 6
| 3
| 24
| 94.27
|
NC1COC(C1)C1=C(Cl)C(Cl)=CN1
|
NC1COC(c2[nH]cc(Cl)c2Cl)C1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
c1c[nH]c(C2CCCO2)c1
| 221.087
| 52.0981
| 2.1102
| 2
| 2
| 23
| 51.04
|
C=C1C=CCC2CN2S(=O)(=O)C#C1
|
C=C1C#CS(=O)(=O)N2CC2CC=C1
| false
|
CC1CCCC2CC2C(C)(C)CC1
|
C=C1C#CS(=O)(=O)N2CC2CC=C1
| 195.243
| 50.0868
| 0.4774
| 2
| 0
| 22
| 37.15
|
CC1OC(C=C)=CC1C1=NSN=N1
|
C=CC1=CC(c2nnsn2)C(C)O1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
C1=CC(c2nnsn2)CO1
| 195.247
| 49.272
| 1.5053
| 5
| 0
| 22
| 47.9
|
CN=C1N=C(N)C2C1C2S(N)(=O)=O
|
CN=C1N=C(N)C2C1C2S(N)(=O)=O
| true
|
CCC1CC(C)C2C1C2C(C)(C)C
|
N=C1N=CC2CC12
| 202.239
| 48.8566
| -1.7114
| 4
| 2
| 23
| 110.9
|
CNCC1OCS(=O)(=O)CC1=NO
|
CNCC1OCS(=O)(=O)CC1=NO
| true
|
CCCC1CCC(C)(C)CC1CC
|
N=C1COCS(=O)(=O)C1
| 208.239
| 46.675
| -1.1929
| 6
| 2
| 25
| 87.99
|
CCC=NN1SN=C2C=CCN=C12
|
CCC=NN1SN=C2C=CCN=C21
| false
|
CCCCC1CCC2CCCCC12
|
C1=CC2=NSNC2=NC1
| 194.263
| 57.09
| 1.6703
| 5
| 0
| 23
| 40.32
|
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
|
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
| true
|
CC1CCC2C(C)CC(C)(C)C2C1
|
C=C1OS(=O)(=O)C2=C1OCC(=N)N2
| 202.191
| 42.9852
| -0.37373
| 5
| 2
| 19
| 88.48
|
CC1=CS(=O)(=O)OC1C1(CO)CO1
|
CC1=CS(=O)(=O)OC1C1(CO)CO1
| true
|
CCC1(C2CC(C)(C)CC2C)CC1
|
O=S1(=O)C=CC(C2CO2)O1
| 206.219
| 43.3186
| -0.6199
| 5
| 1
| 23
| 76.13
|
O=CC1=C2OC=CCC#CC(S2)=C1
|
O=Cc1cc2sc1OC=CCC#C2
| false
|
CCC1CC2CCCCCCC1C2
|
C1#Cc2ccc(s2)OC=CC1
| 190.223
| 50.9695
| 2.2083
| 3
| 0
| 19
| 26.3
|
OC1=C(CC=CC2CCN2)SN=C1
|
Oc1cnsc1CC=CC1CCN1
| false
|
CC1CCCC1CCCC1CCC1
|
C(=CC1CCN1)Cc1ccns1
| 196.275
| 53.0305
| 1.3093
| 4
| 2
| 25
| 45.15
|
CC1OC2CN3C(=O)SC=C3C12O
|
CC1OC2Cn3c(csc3=O)C12O
| false
|
CC1CCC2C1CC1CC(C)C12C
|
O=c1scc2n1CC1OCC21
| 199.231
| 46.8108
| -0.1017
| 5
| 1
| 22
| 51.46
|
OC12CNC(CC1N1CC1)S2(=O)=O
|
O=S1(=O)C2CC(N3CC3)C1(O)CN2
| false
|
CC1(C)C2CCC1(C)C(C1CC1)C2
|
O=S1(=O)C2CC(N3CC3)C1CN2
| 204.251
| 45.6383
| -1.893
| 5
| 2
| 25
| 69.41
|
CC1=CC2=C(S1)C=CCC=CC#C2
|
Cc1cc2c(s1)C=CCC=CC#C2
| false
|
CC1CC2CCCCCCCC2C1
|
C1#Cc2ccsc2C=CCC=C1
| 186.279
| 58.725
| 3.38112
| 1
| 0
| 23
| 0
|
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