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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)OC=CC1=CSC(C)=C1O
|
C=C(C)OC=Cc1csc(C)c1O
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1ccsc1
| 196.271
| 55.6538
| 3.28302
| 3
| 1
| 25
| 29.46
|
CC(CC1=C(N)C(CO)=NS1)C#C
|
C#CC(C)Cc1snc(CO)c1N
| false
|
CCC(C)CC1CCC(CC)C1C
|
c1cnsc1
| 196.275
| 54.1502
| 1.0294
| 4
| 2
| 25
| 59.14
|
CC1C=CC(=O)N1NC(=S)N1CC1
|
CC1C=CC(=O)N1NC(=S)N1CC1
| true
|
CC(CC1C(C)CCC1C)C1CC1
|
O=C1C=CCN1NC(=S)N1CC1
| 197.263
| 52.7547
| -0.1216
| 2
| 1
| 24
| 35.35
|
CC1C=CS(=O)(=O)C2OCC3CC123
|
CC1C=CS(=O)(=O)C2OCC3CC132
| false
|
CC1CCC(C)(C)C2CCC3CC132
|
O=S1(=O)C=CCC23CC2COC31
| 200.259
| 47.5038
| 0.9272
| 3
| 0
| 25
| 43.37
|
CCOCC(C)(CN)C1=CC=CS1
|
CCOCC(C)(CN)c1cccs1
| false
|
CCCCC(C)(CC)C1CCCC1
|
c1ccsc1
| 199.319
| 57.2184
| 2.001
| 3
| 1
| 30
| 35.25
|
CC1OC(=C)C=C1N(N=C)C(N)=S
|
C=NN(C(N)=S)C1=CC(=C)OC1C
| false
|
CCC(C(C)C)C1CC(C)CC1C
|
C=C1C=CCO1
| 197.263
| 55.9434
| 0.9639
| 3
| 1
| 24
| 50.85
|
NN1C(COC=NOS1(=O)=O)C=C
|
C=CC1COC=NOS(=O)(=O)N1N
| false
|
CCC1CCCCCC(C)(C)C1C
|
O=S1(=O)NCCOC=NO1
| 207.211
| 44.4602
| -1.0484
| 6
| 1
| 22
| 94.22
|
CC1=C(Cl)C(=NN)C(Cl)=C(C)N1N
|
Cc1c(Cl)c(=NN)c(Cl)c(C)n1N
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
N=c1cc[nH]cc1
| 221.091
| 53.8268
| 0.89994
| 4
| 2
| 23
| 69.33
|
CCC1C2CC1(C#C)S(=O)(=O)CO2
|
C#CC12CC(OCS1(=O)=O)C2CC
| false
|
CCC1C2CCC(C)(C)C1(CC)C2
|
O=S1(=O)COC2CC1C2
| 200.259
| 48.6218
| 0.5594
| 3
| 0
| 25
| 43.37
|
O=S1(=O)C2NC3CC4OC4C1CC23
|
O=S1(=O)C2CC3C(CC4OC42)NC31
| false
|
CC1(C)C2CC3CC4CC4C1CC32
|
O=S1(=O)C2CC3C(CC4OC42)NC31
| 201.247
| 44.8045
| -0.7413
| 4
| 1
| 24
| 58.7
|
O=S1(=O)C2CC1OCC1(CC1)CC2
|
O=S1(=O)C2CCC3(CC3)COC1C2
| false
|
CC1(C)C2CCC3(CCC1C2)CC3
|
O=S1(=O)C2CCC3(CC3)COC1C2
| 202.275
| 47.9658
| 1.0902
| 3
| 0
| 27
| 43.37
|
CC(C)(O)C1C2N1S(=O)(=O)NC2=C
|
C=C1NS(=O)(=O)N2C1C2C(C)(C)O
| false
|
CC1CC(C)(C)C2C1C2C(C)(C)C
|
C=C1NS(=O)(=O)N2CC12
| 204.251
| 46.9083
| -0.8282
| 3
| 2
| 25
| 69.41
|
CC1(C)CCC2C(CO)S(=O)(=O)N12
|
CC1(C)CCC2C(CO)S(=O)(=O)N21
| false
|
CCC1C2CCC(C)(C)C2C1(C)C
|
O=S1(=O)CC2CCCN21
| 205.279
| 48.7336
| -0.0663
| 3
| 1
| 28
| 57.61
|
CC1=NN=CC2=NN(OC1)C=C2Cl
|
CC1=NN=Cc2nn(cc2Cl)OC1
| false
|
CC1CCCC2CC(CC1)CC2C
|
C1=NN=Cc2ccn(n2)OC1
| 198.613
| 49.387
| 0.7735
| 5
| 0
| 20
| 51.77
|
CC(=O)C(CC1=NSC=C1)C1CO1
|
CC(=O)C(Cc1ccsn1)C1CO1
| false
|
CC(C)C(CC1CCCC1)C1CC1
|
c1cc(CCC2CO2)ns1
| 197.259
| 49.729
| 1.2896
| 4
| 0
| 24
| 42.49
|
C=CS(=O)(=O)CC1CCOC(=O)N1
|
C=CS(=O)(=O)CC1CCOC(=O)N1
| true
|
CCC(C)(C)CC1CCCC(C)C1
|
O=C1NCCCO1
| 205.235
| 46.8725
| 0.0432
| 4
| 1
| 24
| 72.47
|
CCNC1=C(C=CN1)C1=CN=CS1
|
CCNc1[nH]ccc1-c1cncs1
| false
|
CCCC1CCCC1C1CCCC1
|
c1cc(-c2cncs2)c[nH]1
| 193.275
| 56.0644
| 2.57
| 3
| 2
| 24
| 40.71
|
CCC=C1C=CS(=O)(=O)C11CNC1
|
CCC=C1C=CS(=O)(=O)C12CNC2
| false
|
CCCC1CCC(C)(C)C12CCC2
|
C=C1C=CS(=O)(=O)C12CNC2
| 199.275
| 52.0345
| 0.6069
| 3
| 1
| 26
| 46.17
|
CC1(CC1C(N)=N)OS(=O)(=O)NO
|
CC1(OS(=O)(=O)NO)CC1C(=N)N
| false
|
CCC(C)(C)CC1(C)CC1C(C)C
|
C1CC1
| 209.227
| 43.3531
| -1.05883
| 5
| 4
| 24
| 125.5
|
CC(C=C)C1=CC(C)NS(=O)(=O)C1
|
C=CC(C)C1=CC(C)NS(=O)(=O)C1
| false
|
CCC(C)C1CC(C)CC(C)(C)C1
|
O=S1(=O)CC=CCN1
| 201.291
| 53.8285
| 1.0564
| 2
| 1
| 28
| 46.17
|
CC1=C(SC=C1N)C(CCO)C#N
|
Cc1c(N)csc1C(C#N)CCO
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1ccsc1
| 196.275
| 53.5252
| 1.6283
| 4
| 2
| 25
| 70.04
|
CC1C=CC2=CN=C(S2)C#CC1=C
|
C=C1C#Cc2ncc(s2)C=CC1C
| false
|
CC1CCC2CCC(CCC1C)C2
|
C=C1C#Cc2ncc(s2)C=CC1
| 187.267
| 56.33
| 2.7137
| 2
| 0
| 22
| 12.89
|
NN=CC1CN2C=CC(Cl)=C2CO1
|
NN=CC1Cn2ccc(Cl)c2CO1
| false
|
CCCC1CCC2C(C)CCC2C1
|
c1cc2n(c1)CCOC2
| 199.641
| 50.6984
| 0.9848
| 4
| 1
| 23
| 52.54
|
C=CC1C2C(CC2=O)S(=O)(=O)C1=C
|
C=CC1C(=C)S(=O)(=O)C2CC(=O)C12
| false
|
CCC1C2C(C)CC2C(C)(C)C1C
|
C=C1CC2C(=O)CC2S1(=O)=O
| 198.243
| 48.6488
| 0.6883
| 3
| 0
| 23
| 51.21
|
CC1=NOCC2OS(=O)(=O)C(N)C12
|
CC1=NOCC2OS(=O)(=O)C(N)C12
| true
|
CC1CCCC2CC(C)(C)C(C)C12
|
O=S1(=O)CC2C=NOCC2O1
| 206.223
| 44.3192
| -0.9779
| 6
| 1
| 23
| 90.98
|
CC(C)(NN=C)C1=C(CO)SN=C1
|
C=NNC(C)(C)c1cnsc1CO
| false
|
CCCC(C)(C)C1CCCC1CC
|
c1cnsc1
| 199.279
| 53.7475
| 1.0757
| 5
| 2
| 26
| 57.51
|
CCN1C(=O)C(=C)C=C1S(C)(=O)=O
|
C=C1C=C(S(C)(=O)=O)N(CC)C1=O
| false
|
CCC1C(C)C(C)CC1C(C)(C)C
|
C=C1C=CNC1=O
| 201.247
| 49.4538
| 0.2907
| 3
| 0
| 24
| 54.45
|
C1NC11CNC2C1=CC1=C2SC=N1
|
C1=C2C(NCC23CN3)c2scnc21
| false
|
C1CC2CC3C(CCC34CC4)C2C1
|
C1=C2C(NCC23CN3)c2scnc21
| 191.259
| 51.5684
| 0.5264
| 4
| 2
| 22
| 46.86
|
CC1N(NC2(CC12C)C#N)C(N)=S
|
CC1N(C(N)=S)NC2(C#N)CC12C
| false
|
CCC12CC(C(C)C)C(C)C1(C)C2
|
C1NNC2CC12
| 196.279
| 52.2901
| 0.11108
| 3
| 2
| 25
| 65.08
|
ClC1=C(OC=O)OC(C=C)=C1C=C
|
C=Cc1oc(OC=O)c(Cl)c1C=C
| false
|
CCCC1CC(CC)C(CC)C1C
|
c1ccoc1
| 198.605
| 50.592
| 2.7542
| 3
| 0
| 20
| 39.44
|
CC1CCN(C=O)C(=S)NN=C1C
|
CC1=NNC(=S)N(C=O)CCC1C
| false
|
CCC1CCC(C)C(C)CCC1C
|
S=C1NCCCC=NN1
| 199.279
| 55.3937
| 0.735
| 3
| 1
| 26
| 44.7
|
C=CC1CC(=C)C=C1C1=CSN=C1
|
C=CC1CC(=C)C=C1c1cnsc1
| false
|
CCC1CC(C)CC1C1CCCC1
|
C=C1C=C(c2cnsc2)CC1
| 189.283
| 57.535
| 3.2886
| 2
| 0
| 24
| 12.89
|
C1ON=CC1C1CN=C2SC=NN12
|
C1=NOCC1C1CN=C2SC=NN21
| false
|
C1CCC(C2CCC3CCCC32)C1
|
C1=NOCC1C1CN=C2SC=NN21
| 196.235
| 51.946
| 0.3489
| 6
| 0
| 21
| 49.55
|
CC1CC11CC(C(=O)O1)S(O)(=O)=O
|
CC1CC12CC(S(=O)(=O)O)C(=O)O2
| false
|
CC1CC2(CC1C(C)(C)C)CC2C
|
O=C1CCC2(CC2)O1
| 206.219
| 42.5576
| -0.0317
| 4
| 1
| 23
| 80.67
|
COCC1=NC(=NN)N(C)C=C1Cl
|
COCc1nc(=NN)n(C)cc1Cl
| false
|
CCCC1CC(CC)C(C)CC1C
|
N=c1nccc[nH]1
| 202.645
| 48.6814
| -0.0057
| 5
| 1
| 24
| 65.43
|
CC(=O)N1N=C(CO)C(Cl)=C1C#C
|
C#Cc1c(Cl)c(CO)nn1C(C)=O
| false
|
CCC1CC(C(C)C)C(CC)C1C
|
c1cn[nH]c1
| 198.609
| 47.3953
| 0.6702
| 4
| 1
| 20
| 55.12
|
O=CCCC1=CC2=C(S1)C1OC1C2
|
O=CCCc1cc2c(s1)C1OC1C2
| false
|
CCCCC1CC2CC3CC3C2C1
|
c1cc2c(s1)C1OC1C2
| 194.255
| 50.022
| 1.8756
| 3
| 0
| 23
| 29.6
|
CC1=CN(C(=S)NC1=C)S(C)(=O)=O
|
C=C1NC(=S)N(S(C)(=O)=O)C=C1C
| false
|
CC1CC(C)C(C(C)(C)C)CC1C
|
C=C1C=CNC(=S)N1
| 218.303
| 55.3135
| 0.5536
| 3
| 1
| 23
| 49.41
|
CC=C1NC(=S)NC2=C1C(N)=NO2
|
CC=C1NC(=S)Nc2onc(N)c21
| false
|
CCC1CC(C)CC2CCC(C)C12
|
C=C1NC(=S)Nc2oncc21
| 196.235
| 53.9228
| 0.9176
| 4
| 3
| 21
| 76.11
|
O=C1CCC(C1)NNS(=O)(=O)C#N
|
N#CS(=O)(=O)NNC1CCC(=O)C1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
O=C1CCCC1
| 203.223
| 43.4502
| -0.98692
| 5
| 2
| 22
| 99.06
|
CC(=C)CC1=CC(N)=C(C)C=C1Cl
|
C=C(C)Cc1cc(N)c(C)cc1Cl
| false
|
CC(C)CC1CC(C)C(C)CC1C
|
c1ccccc1
| 195.693
| 59.1194
| 3.34922
| 1
| 1
| 27
| 26.02
|
C=C1CC2=C(O1)C(=NS2(=O)=O)C#N
|
C=C1CC2=C(O1)C(C#N)=NS2(=O)=O
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
C=C1CC2=C(C=NS2(=O)=O)O1
| 196.187
| 43.8358
| 0.43998
| 4
| 0
| 17
| 79.52
|
CC1=COC(=O)C11NC(=S)NC1=N
|
CC1=COC(=O)C12NC(=S)NC2=N
| false
|
CC1CC(C)C2(C1)C(C)CCC2C
|
N=C1NC(=S)NC12C=COC2=O
| 197.219
| 49.1761
| -0.35923
| 4
| 3
| 20
| 74.21
|
COC1=C2C(CC=C2NC=N)=CS1
|
COc1scc2c1C(NC=N)=CC2
| false
|
CCCC1CCC2CCC(CC)C12
|
C1=Cc2cscc2C1
| 194.259
| 54.4714
| 1.85037
| 3
| 2
| 23
| 45.11
|
O=S1(=O)NC2C3OC3C=C2C2CC12
|
O=S1(=O)NC2C(=CC3OC32)C2CC21
| false
|
CC1(C)CC2C3CC3CC2C2CC21
|
O=S1(=O)NC2C(=CC3OC32)C2CC21
| 199.231
| 44.4825
| -0.6161
| 3
| 1
| 22
| 58.7
|
CC1(COC(O1)C1=CSC=N1)C#C
|
C#CC1(C)COC(c2cscn2)O1
| false
|
CCC1(C)CCC(C2CCCC2)C1
|
c1nc(C2OCCO2)cs1
| 195.243
| 49.13
| 1.5804
| 4
| 0
| 22
| 31.35
|
CC(=C)C1=CC(Cl)=C(C)C(=N1)C#C
|
C#Cc1nc(C(=C)C)cc(Cl)c1C
| false
|
CCC1CC(C(C)C)CC(C)C1C
|
c1ccncc1
| 191.661
| 56.627
| 3.05782
| 1
| 0
| 23
| 12.89
|
CN1C=C(OC2=CN=CS2)OC1=O
|
Cn1cc(Oc2cncs2)oc1=O
| false
|
CC1CC(CC2CCCC2)CC1C
|
O=c1[nH]cc(Oc2cncs2)o1
| 198.203
| 46.137
| 1.2271
| 6
| 0
| 19
| 57.26
|
CCCC1OC1CN=C1SNC=N1
|
CCCC1OC1CN=c1nc[nH]s1
| false
|
CCCC1CC1CCC1CCCC1
|
c1nc(=NCC2CO2)s[nH]1
| 199.279
| 50.4637
| 0.9394
| 4
| 1
| 26
| 53.57
|
CCC1=CN(N2CCC2)C(N)=C1Cl
|
CCc1cn(N2CCC2)c(N)c1Cl
| false
|
CCC1CC(C2CCC2)C(C)C1C
|
c1ccn(N2CCC2)c1
| 199.685
| 55.8004
| 1.6278
| 3
| 1
| 27
| 34.19
|
CC1C2CCN2C2=C(C=NS2)N1C
|
CC1C2CCN2c2sncc2N1C
| false
|
CC1C(C)C2CCC2C2CCCC12
|
c1nsc2c1NCC1CCN21
| 195.291
| 55.73
| 1.5601
| 4
| 0
| 26
| 19.37
|
OCC1=C(Cl)C=C2OCOC(=N)N12
|
N=C1OCOc2cc(Cl)c(CO)n21
| false
|
CCC1C(C)CC2CCCC(C)C21
|
N=C1OCOc2cccn21
| 202.597
| 45.0695
| 0.78317
| 5
| 2
| 20
| 67.47
|
CC(=NN)C1=CSC=C1C=CNN
|
CC(=NN)c1cscc1C=CNN
| false
|
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 196.279
| 57.0745
| 0.8648
| 5
| 3
| 25
| 76.43
|
CC(C)C(=N)NC1CCS(=O)(=O)C1
|
CC(C)C(=N)NC1CCS(=O)(=O)C1
| true
|
CC(C)C(C)CC1CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 204.295
| 52.7592
| 0.39637
| 3
| 2
| 29
| 70.02
|
CCC1=COC2=CC=C(Cl)C(C)=C12
|
CCc1coc2ccc(Cl)c(C)c12
| false
|
CCC1CCC2CCC(C)C(C)C12
|
c1ccc2occc2c1
| 194.661
| 55.339
| 3.95702
| 1
| 0
| 24
| 13.14
|
OC(CC=C)C1=C(Cl)C=CN1C=O
|
C=CCC(O)c1c(Cl)ccn1C=O
| false
|
CCCC(C)C1C(C)CCC1CC
|
c1cc[nH]c1
| 199.637
| 51.3643
| 1.7893
| 3
| 1
| 23
| 42.23
|
C=NNC1(CCOS1(=O)=O)C1CC1
|
C=NNC1(C2CC2)CCOS1(=O)=O
| false
|
CCCC1(C2CC2)CCCC1(C)C
|
O=S1(=O)OCCC1C1CC1
| 204.251
| 47.6285
| 0.048
| 5
| 1
| 25
| 67.76
|
COCC=CN(C(N)=S)C(=N)C#N
|
COCC=CN(C(=N)C#N)C(N)=S
| false
|
CCCCCC(C(C)C)C(C)CC
| 198.251
| 52.9801
| 0.19295
| 4
| 2
| 23
| 86.13
|
|
CN1C(=N)C=C2C(OS2(=O)=O)=C1N
|
Cn1c(N)c2c(cc1=N)S(=O)(=O)O2
| false
|
CC1CC2C(CC2(C)C)C(C)C1C
|
N=c1cc2c(c[nH]1)OS2(=O)=O
| 201.207
| 43.4939
| -0.83213
| 6
| 2
| 20
| 98.17
|
CC1N2CC2(CS(N)(=O)=O)C=C1C
|
CC1=CC2(CS(N)(=O)=O)CN2C1C
| false
|
CC1CC2(CC(C)(C)C)CC2C1C
|
C1=CC2CN2C1
| 202.279
| 50.6302
| -0.3223
| 3
| 1
| 27
| 63.17
|
NN=C(CO)CCC1CS(=O)(=O)N1
|
NN=C(CO)CCC1CS(=O)(=O)N1
| true
|
CCC(CC)CCC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 207.255
| 48.6527
| -1.6248
| 5
| 3
| 26
| 104.78
|
CCC1NC(C(C)S(N)(=O)=O)C1N
|
CCC1NC(C(C)S(N)(=O)=O)C1N
| true
|
CCC1CC(C(C)C(C)(C)C)C1C
|
C1CNC1
| 207.299
| 51.5473
| -1.2589
| 4
| 3
| 30
| 98.21
|
CC1=C(C)C(Cl)=C(NC=N)NC1=O
|
Cc1c(Cl)c(NC=N)[nH]c(=O)c1C
| false
|
CCCC1CC(C)C(C)C(C)C1C
|
O=c1cccc[nH]1
| 199.641
| 53.9531
| 1.66411
| 2
| 3
| 23
| 68.74
|
CC1NC11CNC(=S)N2CC(N)C12
|
CC1NC12CNC(=S)N1CC(N)C12
| false
|
CC1CCC2(CC2C)C2C(C)CC12
|
S=C1NCC2(CN2)C2CCN12
| 198.295
| 54.3988
| -1.3835
| 3
| 3
| 27
| 63.23
|
C1C2C3=CC1(CNC3)C1=C2SC=N1
|
C1=C2CNCC13CC2c1scnc13
| false
|
C1CC2C3CC4(CCCC3C4)C2C1
|
C1=C2CNCC13CC2c1scnc13
| 190.271
| 52.1027
| 1.4114
| 3
| 1
| 23
| 24.92
|
O=CS(=O)(=O)C1=C2C=CCN2C=C1
|
O=CS(=O)(=O)c1ccn2c1C=CC2
| false
|
CCC(C)(C)C1CCC2CCCC21
|
C1=Cc2cccn2C1
| 197.215
| 47.4023
| 0.4788
| 4
| 0
| 20
| 56.14
|
CC(=O)NC1=CSC(N)=C1CC=C
|
C=CCc1c(NC(C)=O)csc1N
| false
|
CCCC1C(C)CCC1CC(C)C
|
c1ccsc1
| 196.275
| 56.9361
| 2.0172
| 3
| 2
| 25
| 55.12
|
CN(C(=N)S(C)(=O)=O)C1=CNC=N1
|
CN(C(=N)S(C)(=O)=O)c1c[nH]cn1
| false
|
CC(C1CCCC1)C(C)C(C)(C)C
|
c1c[nH]cn1
| 202.239
| 49.5612
| -0.17473
| 4
| 2
| 23
| 89.91
|
CCON=C(N)S(=O)(=O)CC(C)O
|
CCON=C(N)S(=O)(=O)CC(C)O
| true
|
CCCCC(C)C(C)(C)CC(C)C
| 210.255
| 48.716
| -0.9518
| 5
| 2
| 27
| 101.98
|
|
NC1CN(C=N)C1C1CNS1(=O)=O
|
N=CN1CC(N)C1C1CNS1(=O)=O
| false
|
CCC1CC(C)C1C1CCC1(C)C
|
O=S1(=O)NCC1C1CCN1
| 204.255
| 47.9636
| -2.09343
| 4
| 3
| 25
| 99.28
|
CC1C2=C(NC11CCC1=O)N=NS2
|
CC1c2snnc2NC12CCC2=O
| false
|
CC1CCC12CC1CCCC1C2C
|
O=C1CCC12Cc1snnc1N2
| 195.247
| 48.9187
| 1.1688
| 5
| 1
| 22
| 54.88
|
CCCNN=C1SC=C(CC)N1C
|
CCCNN=c1scc(CC)n1C
| false
|
CCCCCC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 199.323
| 56.5247
| 1.4643
| 4
| 1
| 30
| 29.32
|
CC1C(CN=C(N)CO)CS1(=O)=O
|
CC1C(CN=C(N)CO)CS1(=O)=O
| true
|
CCC(C)CCC1CC(C)(C)C1C
|
O=S1(=O)CCC1
| 206.267
| 50.314
| -1.231
| 4
| 2
| 27
| 92.75
|
CC1=CC2(C)C3NC2S(=O)(=O)C3C1
|
CC1=CC2(C)C3NC2S(=O)(=O)C3C1
| true
|
CC1CC2C3CC(C2(C)C)C3(C)C1
|
O=S1(=O)C2CC=CC3C2NC31
| 199.275
| 49.9005
| 0.4376
| 3
| 1
| 26
| 46.17
|
ON=CCC(C#C)N1SN=CC1=O
|
C#CC(CC=NO)n1sncc1=O
| false
|
CCCCC(CC)C1CCCC1C
|
O=c1cns[nH]1
| 197.219
| 49.1395
| 0.3292
| 6
| 1
| 20
| 67.48
|
CNS(=O)(=O)C1CCC1NC(C)=O
|
CNS(=O)(=O)C1CCC1NC(C)=O
| true
|
CCC(C)(C)C1CCC1CC(C)C
|
C1CCC1
| 206.267
| 48.6062
| -0.7973
| 3
| 2
| 27
| 75.27
|
COC1C2OS(=O)(=O)C(C)=C(C)C12
|
COC1C2OS(=O)(=O)C(C)=C(C)C12
| true
|
CCC1C2CC(C)(C)C(C)C(C)C12
|
O=S1(=O)C=CC2CC2O1
| 204.247
| 46.4538
| 0.6537
| 4
| 0
| 25
| 52.6
|
CCC1(CN)OC2=C(O1)C(Cl)=CN2
|
CCC1(CN)Oc2[nH]cc(Cl)c2O1
| false
|
CCC1(CC)CC2CCC(C)C2C1
|
c1cc2c([nH]1)OCO2
| 202.641
| 49.1351
| 1.5043
| 3
| 2
| 24
| 60.27
|
CC1CC(O)S(=O)(=O)N2C1C2(C)C
|
CC1CC(O)S(=O)(=O)N2C1C2(C)C
| true
|
CC1CC(C)C(C)(C)C2C1C2(C)C
|
O=S1(=O)CCCC2CN21
| 205.279
| 48.4136
| 0.1372
| 3
| 1
| 28
| 57.38
|
CC(C(O)=O)=C1CCC2=C1SN=C2
|
CC(C(=O)O)=C1CCc2cnsc21
| false
|
CC(C)C(C)C1CCC2CCCC21
|
C=C1CCc2cnsc21
| 195.243
| 50.6648
| 1.9474
| 3
| 1
| 22
| 50.19
|
O=S1(=O)C=NN=CC23CN2C=NC13
|
O=S1(=O)C=NN=CC23CN2C=NC31
| false
|
CC1(C)CCCCC23CC2CCC13
|
O=S1(=O)C=NN=CC23CN2C=NC31
| 198.207
| 47.6208
| -1.1487
| 6
| 0
| 19
| 74.23
|
CCC1=CC(OCCNC=O)=NS1
|
CCc1cc(OCCNC=O)ns1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cnsc1
| 200.263
| 51.0537
| 0.8303
| 4
| 1
| 25
| 51.22
|
COCC=C1C(=O)N=C2SNN=C12
|
COCC=C1C(=O)N=C2SNN=C12
| true
|
CCCCC1C(C)CC2CCCC21
|
C=C1C(=O)N=C2SNN=C12
| 197.219
| 50.5627
| 0.1053
| 5
| 1
| 20
| 63.05
|
CN1C2C1C1(CO1)C1=C(O)SC=C21
|
CN1C2c3csc(O)c3C3(CO3)C21
| false
|
CC1CCC2C3C(C)C3C3(CC3)C12
|
c1scc2c1C1NC1C21CO1
| 195.243
| 47.9058
| 1.0479
| 4
| 1
| 22
| 35.77
|
CC12C3COC(C13)C1N2CS1(=O)=O
|
CC12C3COC(C31)C1N2CS1(=O)=O
| false
|
CC1(C)CC2C1C1CCC3C1C23C
|
O=S1(=O)CN2C3C4COC(C43)C21
| 201.247
| 44.5388
| -0.5825
| 4
| 0
| 24
| 46.61
|
CC(=N)N1CCC2=C(CC1)C=CS2
|
CC(=N)N1CCc2ccsc2CC1
| false
|
CC(C)C1CCC2CCCC2CC1
|
c1cc2c(s1)CCNCC2
| 194.303
| 56.7007
| 2.14587
| 2
| 1
| 27
| 27.09
|
ON=C1SN2C(=C1)C1NC1CC2=N
|
N=C1CC2NC2c2cc(=NO)sn21
| false
|
CCC1CC2C(C)CC3CC3C2C1
|
N=C1CC2NC2c2cc(=N)sn21
| 196.235
| 47.0649
| 0.08147
| 6
| 3
| 21
| 83.31
|
CC(=O)CC1CN2C=C(Cl)C=C2N1
|
CC(=O)CC1Cn2cc(Cl)cc2N1
| false
|
CC(C)CC1CC2CC(C)CC2C1
|
c1cc2n(c1)CCN2
| 198.653
| 52.1507
| 1.9147
| 3
| 1
| 24
| 34.03
|
ON=C1COC2=C1S(=O)(=O)NC2=N
|
N=C1NS(=O)(=O)C2=C1OCC2=NO
| false
|
CCC1CCC2C(C)CC(C)(C)C12
|
N=C1COC2=C1S(=O)(=O)NC2=N
| 203.179
| 41.9817
| -1.03133
| 6
| 3
| 18
| 111.84
|
OC1=C2CC3C=COC=C3C2=CS1
|
Oc1scc2c1CC1C=COC=C21
| false
|
CC1CCC2C1CC1CCCCC12
|
C1=CC2Cc3cscc3C2=CO1
| 192.239
| 51.3798
| 2.5108
| 3
| 1
| 21
| 29.46
|
CC1CC2=C(C(CO2)C#N)S1(=O)=O
|
CC1CC2=C(C(C#N)CO2)S1(=O)=O
| false
|
CCC1CCC2CC(C)C(C)(C)C12
|
O=S1(=O)CCC2=C1CCO2
| 199.231
| 45.0798
| 0.57498
| 4
| 0
| 22
| 67.16
|
CC(CO)C1=C(C=NN)C(O)=CS1
|
CC(CO)c1scc(O)c1C=NN
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 200.263
| 53.266
| 0.8421
| 5
| 3
| 25
| 78.84
|
CC=C1OC2=NSC(CCC=C1)=N2
|
CC=C1C=CCCc2nc(ns2)O1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C=C1C=CCCc2nc(ns2)O1
| 194.259
| 51.755
| 2.3231
| 4
| 0
| 23
| 35.01
|
COC(CO)CC(C)C1=NN=NS1
|
COC(CO)CC(C)c1nnns1
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1nnns1
| 203.267
| 48.6188
| 0.434
| 6
| 1
| 26
| 68.13
|
NC(=S)N1C=CC(CNCC=C)=C1
|
C=CCNCc1ccn(C(N)=S)c1
| false
|
CCCCCC1CCC(C(C)C)C1
|
c1cc[nH]c1
| 195.291
| 58.5191
| 0.8554
| 3
| 2
| 26
| 42.98
|
C#CC1=NSC2=C1CC=COCO2
|
C#Cc1nsc2c1CC=COCO2
| false
|
CCC1CCC2CCCCCCC12
|
C1=COCOc2sncc2C1
| 193.227
| 49.473
| 1.5471
| 4
| 0
| 20
| 31.35
|
CC1NNC(=O)ON2C=CC(Cl)=C12
|
CC1NNC(=O)On2ccc(Cl)c21
| false
|
CC1CCC(C)C2C(C)CCC2C1
|
O=C1NNCc2cccn2O1
| 201.613
| 46.1044
| 0.8589
| 4
| 2
| 21
| 55.29
|
CN1C(C2CO2)C(NC(N)=S)C1=O
|
CN1C(=O)C(NC(N)=S)C1C1CO1
| false
|
CC(C)CC1C(C)C(C)C1C1CC1
|
O=C1CC(C2CO2)N1
| 201.251
| 50.0071
| -1.5724
| 3
| 2
| 24
| 70.89
|
S=C1NC2=NC=COC=CN=C2N1
|
S=c1[nH]c2nccoccnc2[nH]1
| false
|
CC1CC2CCCCCCCC2C1
|
S=c1[nH]c2nccoccnc2[nH]1
| 194.219
| 48.9674
| 1.73289
| 4
| 2
| 19
| 70.5
|
O=C1C2OCC3CC2S(=O)(=O)C1C3
|
O=C1C2OCC3CC1S(=O)(=O)C2C3
| false
|
CC1C2CCC3CC1C(C)(C)C2C3
|
O=C1C2OCC3CC1S(=O)(=O)C2C3
| 202.231
| 43.9668
| -0.4701
| 4
| 0
| 23
| 60.44
|
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