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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC2=C1C13CCC(C1)C2O3
|
Cc1nsc2c1C13CCC(C1)C2O3
| false
|
CC1CCC2C3CC4(CCC3C4)C12
|
c1nsc2c1C13CCC(C1)C2O3
| 193.271
| 49.696
| 2.53182
| 3
| 0
| 24
| 22.12
|
CN1N=CC2=C1C1=C(COC1=O)S2
|
Cn1ncc2sc3c(c21)C(=O)OC3
| false
|
CC1CCC2CC3CCC(C)C3C12
|
O=C1OCc2sc3cn[nH]c3c21
| 194.215
| 47.7105
| 1.3052
| 5
| 0
| 19
| 44.12
|
CC(NC1=NN2SC=NC2=C1)C=C
|
C=CC(C)Nc1cc2ncsn2n1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1cc2ncsn2n1
| 194.263
| 54.1457
| 1.7772
| 5
| 1
| 23
| 42.22
|
COC(C)=CC#CC1=CSC(N)=N1
|
COC(C)=CC#Cc1csc(N)n1
| false
|
CCC(C)CCCC1CCC(C)C1
|
c1cscn1
| 194.259
| 54.1704
| 1.627
| 4
| 1
| 23
| 48.14
|
CC12CCC3C1C1=C(C=C(O)S1)N23
|
CC12CCC3C1c1sc(O)cc1N32
| false
|
CC1CC2C(C1)C1C3CCC1(C)C23
|
c1cc2c(s1)C1C3CCC1N23
| 193.271
| 52.6308
| 2.292
| 3
| 1
| 24
| 23.47
|
COC(=C(N)C=C)C(=O)S(C)(=O)=O
|
C=CC(N)=C(OC)C(=O)S(C)(=O)=O
| false
|
CCC(C)C(CC)C(C)C(C)(C)C
| 205.235
| 48.2702
| -0.4397
| 5
| 1
| 24
| 86.46
|
|
CNC(C)C(CO)C1=NC(=N)NS1
|
CNC(C)C(CO)c1nc(=N)[nH]s1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
N=c1ncs[nH]1
| 202.283
| 50.6679
| -0.36553
| 5
| 4
| 27
| 84.79
|
OCCC12CN1NC(=S)NC(=N)C2
|
N=C1CC2(CCO)CN2NC(=S)N1
| false
|
CCCC12CC(C)CC(C)CC1C2
|
N=C1CC2CN2NC(=S)N1
| 200.267
| 52.3529
| -0.81673
| 4
| 4
| 25
| 71.15
|
CNC1=NC(NC)=C(S1)C1COC1
|
CNc1nc(NC)c(C2COC2)s1
| false
|
CCC1CC(CC)C(C2CCC2)C1
|
c1ncc(C2COC2)s1
| 199.279
| 54.7674
| 1.3403
| 5
| 2
| 26
| 46.18
|
NC1=C(Cl)C2=C(N1)OC1=C2OC=C1
|
Nc1[nH]c2oc3ccoc3c2c1Cl
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2c([nH]1)oc1ccoc12
| 196.593
| 49.7591
| 2.7427
| 3
| 2
| 18
| 68.09
|
C=CN(C(=N)N1CC1)C1=CC=CS1
|
C=CN(C(=N)N1CC1)c1cccs1
| false
|
CCC(C1CCCC1)C(C)C1CC1
|
N=C(Nc1cccs1)N1CC1
| 193.275
| 56.2947
| 1.94837
| 2
| 1
| 24
| 30.1
|
OCCC=CC1=CCS(=O)(=O)C1=O
|
O=C1C(C=CCCO)=CCS1(=O)=O
| false
|
CCCCCC1CCC(C)(C)C1C
|
O=C1C=CCS1(=O)=O
| 202.231
| 47.7196
| -0.1936
| 4
| 1
| 23
| 71.44
|
CS(=O)(=O)CC#CC1CC2CN2C1
|
CS(=O)(=O)CC#CC1CC2CN2C1
| true
|
CC(C)(C)CCCC1CC2CC2C1
|
C1CC2CN2C1
| 199.275
| 50.9548
| -0.2615
| 3
| 0
| 26
| 37.15
|
CC1=COC2=C(COCS2(=O)=O)C1
|
CC1=COC2=C(COCS2(=O)=O)C1
| true
|
CC1CCC2C(CCCC2(C)C)C1
|
O=S1(=O)COCC2=C1OC=CC2
| 202.231
| 46.2238
| 0.9246
| 4
| 0
| 23
| 52.6
|
CC1(O)CCCC1=CC1=CSN=N1
|
CC1(O)CCCC1=Cc1csnn1
| false
|
CC1(C)CCCC1CC1CCCC1
|
C(=C1CCCC1)c1csnn1
| 196.275
| 52.3608
| 1.8564
| 4
| 1
| 25
| 46.01
|
CC1=CC(C(=C)C(=C)CN)=C(N)S1
|
C=C(CN)C(=C)c1cc(C)sc1N
| false
|
CCC(C)C(C)C1CC(C)CC1C
|
c1ccsc1
| 194.303
| 60.6968
| 2.16682
| 3
| 2
| 27
| 52.04
|
CC(=C)C(NC(N)=S)=NOC1CC1
|
C=C(C)C(=NOC1CC1)NC(N)=S
| false
|
CC(C)CC(CCC1CC1)C(C)C
|
C1CC1
| 199.279
| 56.2771
| 0.8882
| 3
| 2
| 26
| 59.64
|
COC1=C(Cl)C2=C(O1)C(C=C2)=NO
|
COc1oc2c(c1Cl)C=CC2=NO
| false
|
CCC1CC2C(CC)CCC2C1C
|
N=C1C=Cc2ccoc21
| 199.593
| 47.6275
| 2.1467
| 4
| 1
| 19
| 54.96
|
CN(CC(=O)C#N)C1=NN=C(C)S1
|
Cc1nnc(N(C)CC(=O)C#N)s1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1nncs1
| 196.235
| 48.536
| 0.3754
| 6
| 0
| 21
| 69.88
|
CC(NC1=C(O)C(C)=CS1)C=NO
|
Cc1csc(NC(C)C=NO)c1O
| false
|
CCCC(C)CC1CCC(C)C1C
|
c1ccsc1
| 200.263
| 54.084
| 2.02252
| 5
| 3
| 25
| 64.85
|
CC1C(N)C2=NSN=C2CC11CN1
|
CC1C(N)c2nsnc2CC12CN2
| false
|
CC1C2CCCC2CC2(CC2)C1C
|
C1CC2(CN2)Cc2nsnc21
| 196.279
| 50.4391
| 0.0721
| 5
| 2
| 25
| 73.74
|
OC(C=C)C(O)C1=C(C=NS1)C#C
|
C#Cc1cnsc1C(O)C(O)C=C
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1cnsc1
| 195.243
| 51.2126
| 0.7047
| 4
| 2
| 22
| 53.35
|
OCCC1=NSC(=C1)N=CN1CC1
|
OCCc1cc(N=CN2CC2)sn1
| false
|
CCCC1CCC(CCC2CC2)C1
|
C(=Nc1ccns1)N1CC1
| 197.263
| 52.6288
| 0.6533
| 4
| 1
| 24
| 48.49
|
CC=C(NC(=S)NCC(C)C)C=O
|
CC=C(C=O)NC(=S)NCC(C)C
| false
|
CCC(CC)CC(C)CCC(C)C
| 200.307
| 58.3954
| 1.2092
| 2
| 2
| 29
| 41.13
|
|
CNC1=CSC=C1C1=CN=CC1=O
|
CNc1cscc1C1=CN=CC1=O
| false
|
CCC1CCCC1C1CCCC1C
|
O=C1C=NC=C1c1ccsc1
| 192.243
| 55.3417
| 1.7842
| 4
| 1
| 21
| 41.46
|
C1C2C=CC3(NC3C3=NSC=C3)C12
|
C1=CC2(NC2c2ccsn2)C2CC12
| false
|
C1CCC(C2CC23CCC2CC23)C1
|
C1=CC2(NC2c2ccsn2)C2CC12
| 190.271
| 51.4587
| 1.7321
| 3
| 1
| 23
| 34.83
|
CON=CC1=C2SC=CN2N=C1N
|
CON=Cc1c(N)nn2ccsc12
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2sccn2n1
| 196.235
| 52.0844
| 0.9583
| 6
| 1
| 21
| 64.91
|
ClC1=CNC2=C1NC(=N)N2C1CC1
|
N=c1[nH]c2c(Cl)c[nH]c2n1C1CC1
| false
|
CC1CCC2C1CC(C)C2C1CC1
|
N=c1[nH]c2cc[nH]c2n1C1CC1
| 196.641
| 49.7751
| 1.76527
| 2
| 3
| 22
| 60.36
|
NCC(=C)N1C(=O)C(=C)CS1(=O)=O
|
C=C1CS(=O)(=O)N(C(=C)CN)C1=O
| false
|
CCC(C)C1C(C)C(C)CC1(C)C
|
C=C1CS(=O)(=O)NC1=O
| 202.235
| 47.9672
| -0.813
| 4
| 1
| 23
| 80.47
|
CCNCCCC1CNS(=O)(=O)C1
|
CCNCCCC1CNS(=O)(=O)C1
| true
|
CCCCCCC1CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 206.311
| 53.0572
| -0.0747
| 3
| 2
| 31
| 58.2
|
ON=C1OCOC2=C(SC=C12)C#C
|
C#Cc1scc2c1OCOC2=NO
| false
|
CCC1CCC2C(CC)CCCC12
|
N=C1OCOc2cscc21
| 195.199
| 47.1575
| 1.2317
| 5
| 1
| 18
| 51.05
|
CON=CNC1C(O)C2=CSN=C12
|
CON=CNC1c2nscc2C1O
| false
|
CCCCCC1C(C)C2CCCC12
|
c1snc2c1CC2
| 199.235
| 48.4515
| 0.4105
| 5
| 2
| 22
| 66.74
|
NC1CC11C2C(CC1=C)N2C(N)=S
|
C=C1CC2C(N2C(N)=S)C12CC2N
| false
|
CC(C)C1C2CC(C)C3(CC3C)C21
|
C=C1CC2NC2C12CC2
| 195.291
| 54.9828
| -0.0399
| 2
| 2
| 26
| 55.05
|
CC=C1CNC2=NN=C(OC=C1)S2
|
CC=C1C=COc2nnc(s2)NC1
| false
|
CCC1CCCC2CCC(CC1)C2
|
C=C1C=COc2nnc(s2)NC1
| 195.247
| 51.9237
| 1.8024
| 5
| 1
| 22
| 47.04
|
CC1N2C(=O)SC=C2OC11COC1
|
CC1n2c(csc2=O)OC12COC2
| false
|
CC1CCC2CC3(CCC3)C(C)C12
|
O=c1scc2n1CC1(COC1)O2
| 199.231
| 47.468
| 0.6322
| 5
| 0
| 22
| 40.46
|
CC1NC(=O)C2C1C1=CSC(O)=C21
|
CC1NC(=O)C2c3c(csc3O)C12
| false
|
CC1CCC2C1C1C(C)CC(C)C21
|
O=C1NCC2c3cscc3C12
| 195.243
| 49.0705
| 1.1528
| 3
| 2
| 22
| 49.33
|
COC(=O)C(=CN)C1=C(C)SC=N1
|
COC(=O)C(=CN)c1ncsc1C
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1cscn1
| 198.247
| 51.0314
| 0.92412
| 5
| 1
| 23
| 65.21
|
CCOC(=C(NC)C=C)S(C)(=O)=O
|
C=CC(NC)=C(OCC)S(C)(=O)=O
| false
|
CCCC(C(CC)CC)C(C)(C)C
| 205.279
| 52.7525
| 0.642
| 4
| 1
| 28
| 55.4
|
|
CC1=CCC(CC1O)C1=NC=NS1
|
CC1=CCC(c2ncns2)CC1O
| false
|
CC1CCC(C2CCCC2)CC1C
|
C1=CCC(c2ncns2)CC1
| 196.275
| 51.6478
| 1.7227
| 4
| 1
| 25
| 46.01
|
CC1C(OC(C)=O)C=CCS1(=O)=O
|
CC(=O)OC1C=CCS(=O)(=O)C1C
| false
|
CC(C)CC1CCCC(C)(C)C1C
|
O=S1(=O)CC=CCC1
| 204.247
| 47.9428
| 0.2912
| 4
| 0
| 25
| 60.44
|
CC1ON=C(CC2=CC(N)=CS2)O1
|
CC1ON=C(Cc2cc(N)cs2)O1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
c1csc(CC2=NOCO2)c1
| 198.247
| 51.5024
| 1.5791
| 5
| 1
| 23
| 56.84
|
NN1C(=C)C2=CC(=C)CCN2C1=S
|
C=C1C=c2c(=C)n(N)c(=S)n2CC1
| false
|
CC1CCC2C(C)C(C)C(C)C2C1
|
C=C1C=c2c(=C)[nH]c(=S)n2CC1
| 193.275
| 56.4004
| -0.11641
| 4
| 1
| 24
| 35.88
|
COC1CN(CC1N)C(=S)NC=N
|
COC1CN(C(=S)NC=N)CC1N
| false
|
CCCC(C)C1CC(C)C(CC)C1
|
C1CCNC1
| 202.283
| 54.8628
| -0.87413
| 4
| 3
| 27
| 74.37
|
COCC(C)OC1=C(N)SNC1=O
|
COCC(C)Oc1c(N)s[nH]c1=O
| false
|
CCCC(C)CC1C(C)CCC1C
|
O=c1ccs[nH]1
| 204.251
| 51.3181
| 0.4323
| 5
| 2
| 25
| 77.34
|
COC(C)C1=NC(C#C)=C(S1)C=C
|
C#Cc1nc(C(C)OC)sc1C=C
| false
|
CCC(C)C1CC(CC)C(CC)C1
|
c1cscn1
| 193.271
| 55.564
| 2.4748
| 3
| 0
| 24
| 22.12
|
OC1=C(SN=N1)C(=C)C1=NNCC1
|
C=C(C1=NNCC1)c1snnc1O
| false
|
CC1CCCC1C(C)C1CCCC1
|
C=C(C1=NNCC1)c1cnns1
| 196.235
| 50.6625
| 0.6062
| 6
| 2
| 21
| 70.4
|
COC1C(NS(C)(=O)=O)C1C=NN
|
COC1C(C=NN)C1NS(C)(=O)=O
| false
|
CCCC1C(CC)C1CC(C)(C)C
|
C1CC1
| 207.255
| 48.7339
| -1.5065
| 5
| 2
| 26
| 93.78
|
NC(=O)N(CC#CCC#C)C(N)=S
|
C#CCC#CCN(C(N)=O)C(N)=S
| false
|
CCCCCCC(C(C)C)C(C)C
| 195.247
| 54.3008
| -0.3626
| 2
| 2
| 22
| 72.35
|
|
NC(=S)NC1(CCC1C=C)C(N)=N
|
C=CC1CCC1(NC(N)=S)C(=N)N
| false
|
CCC1CCC1(CC(C)C)C(C)C
|
C1CCC1
| 198.295
| 57.4872
| 0.09037
| 2
| 4
| 27
| 87.92
|
CCC(CO)C1=CC=C(CC=C)S1
|
C=CCc1ccc(C(CC)CO)s1
| false
|
CCCC1CCC(C(CC)CC)C1
|
c1ccsc1
| 196.315
| 58.3378
| 2.9625
| 2
| 1
| 29
| 20.23
|
O=S1(=O)NC2C3CC4C=CC(C12)N34
|
O=S1(=O)NC2C3CC4C=CC(C21)N43
| false
|
CC1(C)CC2C3CC4CCC(C43)C21
|
O=S1(=O)NC2C3CC4C=CC(C21)N43
| 198.247
| 46.5915
| -0.9485
| 3
| 1
| 23
| 49.41
|
CCS(=O)(=O)NCCOCC=CC
|
CC=CCOCCNS(=O)(=O)CC
| false
|
CCCCCCCCC(C)(C)CC
| 207.295
| 53.0965
| 0.5184
| 3
| 1
| 30
| 55.4
|
|
CC1=NC2=C(S1)C=C(O2)C1CCN1
|
Cc1nc2oc(C3CCN3)cc2s1
| false
|
CC1CC2CC(C3CCC3)CC2C1
|
c1nc2oc(C3CCN3)cc2s1
| 194.259
| 51.9837
| 2.23212
| 4
| 1
| 23
| 38.06
|
CC1CC2OC1(C=C)C1=C2SN=N1
|
C=CC12OC(CC1C)c1snnc12
| false
|
CCC12CC(CC1C)C1CCCC12
|
C1CC2OC1c1nnsc12
| 194.259
| 49.391
| 2.0305
| 4
| 0
| 23
| 35.01
|
NC1=CS(=O)(=O)CC11OCC1CO
|
NC1=CS(=O)(=O)CC12OCC2CO
| false
|
CCC1CCC12CC(C)(C)CC2C
|
O=S1(=O)C=CC2(CCO2)C1
| 205.235
| 45.316
| -1.4076
| 5
| 2
| 24
| 89.62
|
C=C1CS(=O)(=O)NN2CC(C#N)C12
|
C=C1CS(=O)(=O)NN2CC(C#N)C12
| true
|
CCC1CC2CC(C)(C)CC(C)C12
|
C=C1CS(=O)(=O)NN2CCC12
| 199.235
| 45.6595
| -0.78542
| 4
| 1
| 22
| 73.2
|
CNN1CC(CS(N)(=O)=O)N=C1C
|
CNN1CC(CS(N)(=O)=O)N=C1C
| true
|
CCC1CC(CC(C)(C)C)CC1C
|
C1=NCCN1
| 206.271
| 50.6369
| -1.4881
| 5
| 2
| 27
| 87.79
|
CC12COCC3C(N13)C1=C2N=CS1
|
CC12COCC3C(c4scnc41)N32
| false
|
CC12CCCC3C(C4CCCC41)C32
|
c1nc2c(s1)C1C3COCC2N31
| 194.259
| 48.653
| 1.1274
| 4
| 0
| 23
| 25.13
|
CS(=O)(=O)CCNC1=CC(=O)NO1
|
CS(=O)(=O)CCNc1cc(=O)[nH]o1
| false
|
CC1CCC(CCCC(C)(C)C)C1
|
O=c1cco[nH]1
| 206.223
| 47.5292
| -0.5756
| 5
| 2
| 23
| 92.17
|
COC1=C(N)N2N(SC=C2C)C1=N
|
COc1c(N)n2c(C)csn2c1=N
| false
|
CCC1C(C)C2CCC(C)C2C1C
|
N=c1ccn2ccsn12
| 198.251
| 50.2791
| 0.47899
| 6
| 2
| 23
| 67.92
|
C=CC1OCCOC(=C)CS1(=O)=O
|
C=CC1OCCOC(=C)CS1(=O)=O
| true
|
CCC1CCCCC(C)CC1(C)C
|
C=C1CS(=O)(=O)COCCO1
| 204.247
| 48.8158
| 0.4738
| 4
| 0
| 25
| 52.6
|
CNC1=CSN(CC(=O)OC)C1=N
|
CNc1csn(CC(=O)OC)c1=N
| false
|
CCC(C)CC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 201.251
| 49.7264
| 0.24377
| 6
| 2
| 24
| 67.11
|
CC(CO)C1CNCC2=NSC=C12
|
CC(CO)C1CNCc2nscc21
| false
|
CCC(C)C1CCCC2CCCC21
|
c1snc2c1CCNC2
| 198.291
| 52.8115
| 0.9583
| 4
| 2
| 27
| 45.15
|
CC1=CC2N(CS2(=O)=O)CCC1=O
|
CC1=CC2N(CCC1=O)CS2(=O)=O
| false
|
CC1CCC2CC(C)(C)C2CC1C
|
O=C1C=CC2N(CC1)CS2(=O)=O
| 201.247
| 47.6618
| -0.0805
| 4
| 0
| 24
| 54.45
|
O=CC1C2NC(=S)N(C=O)C12C=O
|
O=CC1C2NC(=S)N(C=O)C12C=O
| true
|
CCC1C(C)CC2C(CC)C12CC
|
S=C1NC2CC2N1
| 198.203
| 45.7737
| -1.5321
| 4
| 1
| 19
| 66.48
|
CC1CCNC(=S)N(CC#C)N=C1
|
C#CCN1N=CC(C)CCNC1=S
| false
|
CCCC1CCC(C)CCCC1C
|
S=C1NCCCC=NN1
| 195.291
| 58.4127
| 0.8217
| 2
| 1
| 26
| 27.63
|
NC(=S)NC1=C(CC#N)C(N)=CS1
|
N#CCc1c(N)csc1NC(N)=S
| false
|
CCCC1C(C)CCC1CC(C)C
|
c1ccsc1
| 212.303
| 58.4565
| 1.05188
| 4
| 3
| 21
| 87.86
|
CC1=CS(=O)(=O)OC2COCC=C12
|
CC1=CS(=O)(=O)OC2COCC=C12
| true
|
CC1CC(C)(C)CC2CCCCC12
|
O=S1(=O)C=CC2=CCOCC2O1
| 202.231
| 46.4518
| 0.5754
| 4
| 0
| 23
| 52.6
|
CC1=CC2=C(NC3CNC13)N=NS2
|
CC1=Cc2snnc2NC2CNC12
| false
|
CC1CC2CCCC2CC2CCC12
|
C1=CC2NCC2Nc2nnsc21
| 194.263
| 52.7614
| 0.7073
| 5
| 2
| 23
| 49.84
|
CC1C2CN2N=C1OC1=CN=NS1
|
CC1C(Oc2cnns2)=NN2CC12
| false
|
CC1C(CC2CCCC2)CC2CC21
|
c1nnsc1OC1=NN2CC2C1
| 196.235
| 47.63
| 0.5643
| 6
| 0
| 21
| 50.38
|
C=CC12NC(=S)NC3C1CCOC23
|
C=CC12NC(=S)NC3C1CCOC32
| false
|
CCC12CC(C)CC3C1CCCC32
|
S=C1NC2C3CCOC2C3N1
| 196.275
| 53.4324
| 0.1762
| 2
| 2
| 25
| 33.29
|
N=C(NCC=O)S(=O)(=O)C1CCO1
|
N=C(NCC=O)S(=O)(=O)C1CCO1
| true
|
CCCCC(C)C(C)(C)C1CCC1
|
C1COC1
| 206.223
| 45.0702
| -1.12913
| 5
| 2
| 23
| 96.32
|
CC1CCN(C1)N=C1SN(O)C=N1
|
CC1CCN(N=c2ncn(O)s2)C1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
c1nc(=NN2CCCC2)s[nH]1
| 200.267
| 48.2055
| 0.3394
| 6
| 1
| 25
| 53.65
|
CC1=CSC2=C1C1C(O)CC1C=C2
|
Cc1csc2c1C1C(O)CC1C=C2
| false
|
CC1CCC2CCC3CC(C)C3C12
|
C1=CC2CCC2c2ccsc21
| 192.283
| 54.9448
| 2.54772
| 2
| 1
| 25
| 20.23
|
CCCC(=C)CCC(O)S(C)(=O)=O
|
C=C(CCC)CCC(O)S(C)(=O)=O
| false
|
CCCC(C)CCC(C)C(C)(C)C
| 206.307
| 54.1326
| 1.4859
| 3
| 1
| 31
| 54.37
|
|
NCC1=CC=C(OC1=C)S(N)(=O)=O
|
C=C1OC(S(N)(=O)=O)=CC=C1CN
| false
|
CCC1CCC(C(C)(C)C)CC1C
|
C=C1C=CC=CO1
| 202.235
| 48.5526
| -0.4547
| 4
| 2
| 23
| 95.41
|
CC1=C(C(C)(CN1)C=C)S(N)(=O)=O
|
C=CC1(C)CNC(C)=C1S(N)(=O)=O
| false
|
CCC1(C)CCC(C)C1C(C)(C)C
|
C1=CNCC1
| 202.279
| 52.1139
| 0.3019
| 3
| 2
| 27
| 72.19
|
CNC1=C(N)C(Cl)=C(O1)C=CCO
|
CNc1oc(C=CCO)c(Cl)c1N
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1ccoc1
| 202.641
| 53.7969
| 1.5624
| 4
| 3
| 24
| 71.42
|
CC(C)NC1=NC=C(N)C(O)=C1Cl
|
CC(C)Nc1ncc(N)c(O)c1Cl
| false
|
CC(C)CC1CCC(C)C(C)C1C
|
c1ccncc1
| 201.657
| 54.0829
| 1.8431
| 4
| 3
| 25
| 71.17
|
OC(C#C)C1C(O)C2=NSC(O)=C12
|
C#CC(O)C1c2c(nsc2O)C1O
| false
|
CCC(C)C1C(C)C2CCC(C)C21
|
c1snc2c1CC2
| 197.215
| 46.3194
| -0.0266
| 5
| 3
| 20
| 73.58
|
OC1CC2=CN=C(S2)C=NNC1=O
|
O=C1NN=Cc2ncc(s2)CC1O
| false
|
CC1CCCC2CCC(C2)CC1C
|
O=C1CCc2cnc(s2)C=NN1
| 197.219
| 47.5615
| -0.4898
| 5
| 2
| 20
| 74.58
|
C=C1OCS(=O)(=O)NC1C#CC#N
|
C=C1OCS(=O)(=O)NC1C#CC#N
| true
|
CCCCC1CC(C)(C)CCC1C
|
C=C1CNS(=O)(=O)CO1
| 198.203
| 44.3245
| -0.69722
| 4
| 1
| 19
| 79.19
|
CCC=NOCC1=CSC(O)=C1N
|
CCC=NOCc1csc(O)c1N
| false
|
CCCCCCC1CCC(C)C1C
|
c1ccsc1
| 200.263
| 53.9682
| 1.9483
| 5
| 2
| 25
| 67.84
|
CCON(C)S(=O)(=O)C(C)C1CC1
|
CCON(C)S(=O)(=O)C(C)C1CC1
| true
|
CCCC(C)C(C)(C)C(C)C1CC1
|
C1CC1
| 207.295
| 50.4948
| 0.998
| 3
| 0
| 30
| 46.61
|
CC1(CO)CNC(C)(C1)S(N)(=O)=O
|
CC1(CO)CNC(C)(S(N)(=O)=O)C1
| false
|
CCC1(C)CCC(C)(C(C)(C)C)C1
|
C1CCNC1
| 208.283
| 49.3247
| -1.017
| 4
| 3
| 29
| 92.42
|
NS(=O)(=O)CCC(O)CCCC#N
|
N#CCCCC(O)CCS(N)(=O)=O
| false
|
CCCCCC(C)CCC(C)(C)C
| 206.267
| 48.062
| -0.28022
| 4
| 2
| 27
| 104.18
|
|
O=C(C1CCOC=C1)C1=NSC=N1
|
O=C(c1ncsn1)C1C=COCC1
| false
|
CC(C1CCCCC1)C1CCCC1
|
O=C(c1ncsn1)C1C=COCC1
| 196.231
| 47.4385
| 1.271
| 5
| 0
| 21
| 52.08
|
COC1=NNS(=O)(=O)C(CN1)C=O
|
COC1=NNS(=O)(=O)C(C=O)CN1
| false
|
CCC1CCC(CC)C(C)(C)CC1
|
O=S1(=O)CCNC=NN1
| 207.211
| 44.3542
| -2.0061
| 6
| 2
| 22
| 96.86
|
CCC1=C(NCC=NO)C=C(N)S1
|
CCc1sc(N)cc1NCC=NO
| false
|
CCCCCC1CC(C)CC1CC
|
c1ccsc1
| 199.279
| 56.8776
| 1.7646
| 5
| 3
| 26
| 70.64
|
O=CC1C2N1C(=S)NC21CC(=O)C1
|
O=CC1C2N1C(=S)NC21CC(=O)C1
| true
|
CCC1C2C(C)CC3(CC(C)C3)C12
|
O=C1CC2(C1)NC(=S)N1CC12
| 196.231
| 48.1847
| -0.7721
| 3
| 1
| 21
| 49.18
|
CNC(=O)NS(=O)(=O)C1(N)CC1O
|
CNC(=O)NS(=O)(=O)C1(N)CC1O
| true
|
CCC(C)CC(C)(C)C1(C)CC1C
|
C1CC1
| 209.227
| 44.0534
| -2.3352
| 5
| 4
| 24
| 121.52
|
CC(=CC(O)C#C)C1=NC=C(O)S1
|
C#CC(O)C=C(C)c1ncc(O)s1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1cscn1
| 195.243
| 52.2696
| 1.2461
| 4
| 2
| 22
| 53.35
|
O=S(=O)(OC1=COCCC=C1)C#C
|
C#CS(=O)(=O)OC1=COCCC=C1
| false
|
CCC(C)(C)CC1CCCCCC1
|
C1=CCCOC=C1
| 200.215
| 46.6298
| 0.7414
| 4
| 0
| 21
| 52.6
|
CC=C1C(CN)NC(=S)NC=C1C
|
CC=C1C(C)=CNC(=S)NC1CN
| false
|
CCC1CC(C)CCC(C)C1CC
|
C=C1C=CNC(=S)NC1
| 197.307
| 59.2258
| 0.6415
| 2
| 3
| 28
| 50.08
|
OC1=C2C=CN=C3C=COC(S1)=C23
|
Oc1sc2c3c(nccc13)C=CO2
| false
|
CC1CC2CCCC3CCCC1C32
|
C1=Cc2nccc3csc(c23)O1
| 191.211
| 50.9468
| 2.365
| 4
| 1
| 18
| 42.35
|
CCCC=C(C)C1=C(O)C(Cl)=CO1
|
CCCC=C(C)c1occ(Cl)c1O
| false
|
CCCCC(C)C1CCC(C)C1C
|
c1ccoc1
| 200.665
| 53.9418
| 3.842
| 2
| 1
| 26
| 33.37
|
CC=CC1C=CN(CC1=O)C(N)=S
|
CC=CC1C=CN(C(N)=S)CC1=O
| false
|
CCCC1CCC(C(C)C)CC1C
|
O=C1CC=CNC1
| 196.275
| 55.9424
| 0.8207
| 2
| 1
| 25
| 46.33
|
CCS(=O)(=O)C1=COC(=NC)N1O
|
CCS(=O)(=O)c1coc(=NC)n1O
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
N=c1[nH]cco1
| 206.223
| 43.0963
| -0.3575
| 6
| 1
| 23
| 84.8
|
CNC1=C(C=C)C(C=C)=C(NC)S1
|
C=Cc1c(NC)sc(NC)c1C=C
| false
|
CCC1CC(CC)C(CC)C1CC
|
c1ccsc1
| 194.303
| 63.5944
| 3.1175
| 3
| 2
| 27
| 24.06
|
CCOC(C)CNN1SC=CC1=O
|
CCOC(C)CNn1sccc1=O
| false
|
CCCC(C)CCC1CCCC1C
|
O=c1ccs[nH]1
| 202.279
| 53.8947
| 0.8783
| 5
| 1
| 27
| 43.26
|
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