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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)N(OC(=NN)C#C)C=O
|
C#CC(=NN)ON(C=O)S(C)(=O)=O
| false
|
CCC(CC)CC(CC)C(C)(C)C
| 205.195
| 44.2872
| -1.7586
| 6
| 1
| 20
| 102.06
|
|
CC12CCC(O1)C1=C(Cl)C(Cl)=C2N1
|
CC12CCC(O1)c1[nH]c2c(Cl)c1Cl
| false
|
CC1C(C)C2CC1C1CCC2(C)C1
|
c1cc2[nH]c1C1CCC2O1
| 218.083
| 51.2247
| 3.4018
| 1
| 1
| 22
| 25.02
|
CN(C(=S)NCC#N)C1=CNC=C1
|
CN(C(=S)NCC#N)c1cc[nH]c1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1cc[nH]c1
| 194.263
| 55.4094
| 0.84898
| 2
| 2
| 23
| 54.85
|
CC(=O)C(C=O)S(=O)(=O)C=CCO
|
CC(=O)C(C=O)S(=O)(=O)C=CCO
| true
|
CCCCC(C)(C)C(CC)C(C)C
| 206.219
| 45.6786
| -0.9363
| 5
| 1
| 23
| 88.51
|
|
CC1OC2C1C1=C(O)SC=C1C2=C
|
C=C1c2csc(O)c2C2C(C)OC12
| false
|
CC1CCC2C(C)C3CC(C)C3C12
|
C=C1c2cscc2C2COC12
| 194.255
| 52.0938
| 2.3514
| 3
| 1
| 23
| 29.46
|
CN1SC(C)=C(C(C=O)=CO)C1=N
|
Cc1sn(C)c(=N)c1C(C=O)=CO
| false
|
CCC(CC)C1C(C)CC(C)C1C
|
N=c1ccs[nH]1
| 198.247
| 50.5515
| 0.97229
| 5
| 2
| 23
| 66.08
|
C=CC1CC(O1)C1=CS(=O)(=O)CC1
|
C=CC1CC(C2=CS(=O)(=O)CC2)O1
| false
|
CCC1CC(C2CCC(C)(C)C2)C1
|
O=S1(=O)C=C(C2CCO2)CC1
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 43.37
|
COC1=CC2=C(OC1)SN=C2C=C
|
C=Cc1nsc2c1C=C(OC)CO2
| false
|
CCC1CCC2CCC(CC)C2C1
|
C1=Cc2cnsc2OC1
| 195.243
| 52.686
| 2.1658
| 4
| 0
| 22
| 31.35
|
CCCC1=C2CNN=CN=C2SN1
|
CCCC1=C2CNN=CN=C2SN1
| true
|
CCCC1CCC2CCCCCC12
|
C1=NNCC2=CNSC2=N1
| 196.279
| 56.5904
| 1.237
| 5
| 2
| 25
| 48.78
|
CC1=NOC2CC1CS(=O)(=O)C2=C
|
C=C1C2CC(CS1(=O)=O)C(C)=NO2
| false
|
CC1CCC2CC1CC(C)(C)C2C
|
C=C1C2CC(C=NO2)CS1(=O)=O
| 201.247
| 49.0158
| 0.7095
| 4
| 0
| 24
| 55.73
|
ClC1=COC=C1C=NNCC1CN1
|
Clc1cocc1C=NNCC1CN1
| false
|
CC1CCCC1CCCCC1CC1
|
C(=NNCC1CN1)c1ccoc1
| 199.641
| 51.1054
| 0.8283
| 4
| 2
| 23
| 59.47
|
CCN(C(C)C#C)S(=O)(=O)C=NO
|
C#CC(C)N(CC)S(=O)(=O)C=NO
| false
|
CCCC(C)(C)C(CC)C(C)CC
| 204.251
| 49.8733
| 0.0773
| 4
| 1
| 25
| 69.97
|
|
OCC1C2CS(=O)(=O)CC1(CO)O2
|
O=S1(=O)CC2OC(CO)(C1)C2CO
| false
|
CCC1C2CC(C)(C)CC1(CC)C2
|
O=S1(=O)CC2CC(C1)O2
| 208.235
| 43.9194
| -1.8468
| 5
| 2
| 25
| 83.83
|
CCCC(C)OCS(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)COC(C)CCC
| false
|
CCCC(C)CCC(C)(C)C(C)C
| 206.307
| 54.0558
| 2.0975
| 3
| 0
| 31
| 43.37
|
|
NN=C1CNS(=O)(=O)CC=CC1O
|
NN=C1CNS(=O)(=O)CC=CC1O
| true
|
CCC1CCC(C)(C)CCCC1C
|
N=C1CC=CCS(=O)(=O)NC1
| 205.239
| 48.5587
| -1.8488
| 5
| 3
| 24
| 104.78
|
COC1=C(C=CC)C(=CS1)[N+]([O-])=O
|
CC=Cc1c([N+](=O)[O-])csc1OC
| false
|
CCCC1C(CC)CCC1C(C)C
|
c1ccsc1
| 199.231
| 52.2334
| 2.698
| 4
| 0
| 22
| 52.37
|
NC1CC2=C(CCC1=C)C(=O)NS2
|
C=C1CCc2c(s[nH]c2=O)CC1N
| false
|
CC1CCC2C(C)CCC2CC1C
|
C=C1CCc2s[nH]c(=O)c2CC1
| 196.275
| 54.0801
| 0.8086
| 3
| 2
| 25
| 58.88
|
CC(C)(CS(N)(=O)=O)N(C=O)C=O
|
CC(C)(CS(N)(=O)=O)N(C=O)C=O
| true
|
CCC(CC)C(C)(C)CC(C)(C)C
| 208.239
| 46.0202
| -1.3317
| 4
| 1
| 25
| 97.54
|
|
C1NCC1C1C2N=C3SC=NN3C12
|
C1=NN2C(=NC3C(C4CNC4)C32)S1
| false
|
C1CC(C2C3CC4CCCC4C32)C1
|
C1=NN2C(=NC3C(C4CNC4)C32)S1
| 194.263
| 52.7827
| -0.0655
| 5
| 1
| 23
| 39.99
|
NCC1=C2CC(CNN=C)C2=NS1
|
C=NNCC1Cc2c1nsc2CN
| false
|
CCCCC1CC2C(CC)CCC12
|
c1snc2c1CC2
| 196.279
| 54.0021
| 0.4467
| 5
| 2
| 25
| 63.3
|
CN1C(=S)N(N)CC11COCC=C1
|
CN1C(=S)N(N)CC12C=CCOC2
| false
|
CC1CC2(CCCCC2)C(C)C1C
|
S=C1NCC2(C=CCOC2)N1
| 199.279
| 53.9444
| -0.2824
| 3
| 1
| 26
| 41.73
|
CNC1=C2NCC2=C(NC(N)=O)S1
|
CNc1sc(NC(N)=O)c2c1NC2
| false
|
CCC1CC(CC(C)C)C2CCC12
|
c1scc2c1CN2
| 198.251
| 54.3985
| 1.2059
| 4
| 4
| 23
| 79.18
|
CC12CC(OC3CCC3N1)S2(=O)=O
|
CC12CC(OC3CCC3N1)S2(=O)=O
| true
|
CC12CC3CCC3CC(C1)C2(C)C
|
O=S1(=O)C2CC1OC1CCC1N2
| 203.263
| 46.7605
| -0.002
| 4
| 1
| 26
| 55.4
|
CCC1=CC=C(C1C)C1=CSN=N1
|
CCC1=CC=C(c2csnn2)C1C
| false
|
CCC1CCC(C2CCCC2)C1C
|
C1=CCC(c2csnn2)=C1
| 192.287
| 55.424
| 2.9076
| 3
| 0
| 25
| 25.78
|
CCOC1=NC=C(COCCO)S1
|
CCOc1ncc(COCCO)s1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cscn1
| 203.263
| 50.0248
| 1.0507
| 5
| 1
| 26
| 51.58
|
CC=COC1=CC(=CS1)C(=C)C#C
|
C#CC(=C)c1csc(OC=CC)c1
| false
|
CCCCC1CCC(C(C)CC)C1
|
c1ccsc1
| 190.267
| 57.628
| 3.3069
| 2
| 0
| 23
| 9.23
|
OCC12CNC1C(=C)C1=C2SC=C1
|
C=C1c2ccsc2C2(CO)CNC12
| false
|
CCC12CCC1C(C)C1CCCC12
|
C=C1c2ccsc2C2CNC12
| 193.271
| 53.9075
| 0.9768
| 3
| 2
| 24
| 32.26
|
NC1(C2NC1C(=C)C=C2)S(O)(=O)=O
|
C=C1C=CC2NC1C2(N)S(=O)(=O)O
| false
|
CC1CCC2CC1C2(C)C(C)(C)C
|
C=C1C=CC2CC1N2
| 202.235
| 47.4587
| -1.0044
| 4
| 3
| 23
| 92.42
|
CCON(C(N)=S)C1(COC1)C=C
|
C=CC1(N(OCC)C(N)=S)COC1
| false
|
CCCC(C(C)C)C1(CC)CCC1
|
C1COC1
| 202.279
| 53.9974
| 0.4385
| 3
| 1
| 27
| 47.72
|
CC(C)C#CC=CC1=CSC(O)=C1
|
CC(C)C#CC=Cc1csc(O)c1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1ccsc1
| 192.283
| 57.6318
| 3.1263
| 2
| 1
| 25
| 20.23
|
CNN1C(=S)N(C)C(C)C1=COC
|
CNN1C(=S)N(C)C(C)C1=COC
| true
|
CCCC1C(C)C(C)C(C)C1CC
|
C=C1CNC(=S)N1
| 201.295
| 55.8137
| 0.5294
| 3
| 1
| 28
| 27.74
|
CC1OC(CC1=O)C1=CC(O)=CS1
|
CC1OC(c2cc(O)cs2)CC1=O
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
O=C1COC(c2cccs2)C1
| 198.243
| 48.8958
| 1.8727
| 4
| 1
| 23
| 46.53
|
CCC(N)C1=CC=C(Cl)C(O1)=NO
|
CCC(N)c1ccc(Cl)c(=NO)o1
| false
|
CCC(C)C1CCC(C)C(CC)C1
|
N=c1cccco1
| 202.641
| 48.2869
| 1.6327
| 4
| 2
| 24
| 71.75
|
CN=C1CNCC2=CSC=C2NN1
|
CN=C1CNCc2cscc2NN1
| false
|
CCC1CCCC2CCCC2CC1
|
N=C1CNCc2cscc2NN1
| 196.279
| 56.1431
| 0.7961
| 4
| 3
| 25
| 48.45
|
ON1C2C3CC2C(C=O)C3NC1=S
|
O=CC1C2CC3C1NC(=S)N(O)C23
| false
|
CCC1C2CC(C)C(C)C3C1CC23
|
S=C1NC2CC3CC2C3N1
| 198.247
| 48.0862
| -0.2323
| 3
| 2
| 23
| 52.57
|
COCCC1C(N)=CS(=O)(=O)C1=O
|
COCCC1C(=O)S(=O)(=O)C=C1N
| false
|
CCCCC1C(C)CC(C)(C)C1C
|
O=C1CC=CS1(=O)=O
| 205.235
| 46.1802
| -0.6058
| 5
| 1
| 24
| 86.46
|
CNS(=O)(=O)C(C)CCC=NOC
|
CNS(=O)(=O)C(C)CCC=NOC
| true
|
CCCCCCC(C)C(C)(C)CC
| 208.283
| 52.1765
| 0.3365
| 4
| 1
| 29
| 67.76
|
|
CC1=C(N)C(=O)SN1NC=CC=O
|
Cc1c(N)c(=O)sn1NC=CC=O
| false
|
CCCCCC1CC(C)C(C)C1C
|
O=c1cc[nH]s1
| 199.235
| 52.2931
| 0.05652
| 6
| 2
| 22
| 77.12
|
C=C1COC=C2CS(=O)(=O)NC=C12
|
C=C1COC=C2CS(=O)(=O)NC=C12
| true
|
CC1CCCC2CC(C)(C)CCC12
|
C=C1COC=C2CS(=O)(=O)NC=C12
| 199.231
| 48.1805
| 0.2736
| 3
| 1
| 22
| 55.4
|
CC1C(C#C)C2=CSC=C2N1C=O
|
C#CC1c2cscc2N(C=O)C1C
| false
|
CCC1C(C)C(CC)C2CCCC12
|
c1scc2c1CCN2
| 191.255
| 53.898
| 1.8298
| 2
| 0
| 22
| 20.31
|
CCN1CC(=O)C1S(=O)(=O)C(N)=N
|
CCN1CC(=O)C1S(=O)(=O)C(=N)N
| false
|
CCC1CC(C)C1C(C)(C)C(C)C
|
O=C1CNC1
| 205.239
| 46.8759
| -1.47463
| 5
| 2
| 24
| 104.32
|
ClC1=CNC=C1C1(CCCO1)C#C
|
C#CC1(c2c[nH]cc2Cl)CCCO1
| false
|
CCC1(C2CCCC2C)CCCC1
|
c1cc(C2CCCO2)c[nH]1
| 195.649
| 51.4997
| 2.307
| 1
| 1
| 23
| 25.02
|
O=S1(=O)OC(=CC#N)C=NNC=C1
|
N#CC=C1C=NNC=CS(=O)(=O)O1
| false
|
CCCC1CCCCCC(C)(C)C1
|
C=C1C=NNC=CS(=O)(=O)O1
| 199.191
| 44.4685
| -0.19952
| 6
| 1
| 18
| 91.55
|
CN(C=N)C1=C(O)SC=C1C(C)=O
|
CC(=O)c1csc(O)c1N(C)C=N
| false
|
CCC(C)C1C(C)CCC1C(C)C
|
c1ccsc1
| 198.247
| 53.175
| 1.69957
| 4
| 2
| 23
| 64.39
|
CC=C(C)S(=O)(=O)C1=CC=CC1C
|
CC=C(C)S(=O)(=O)C1=CC=CC1C
| true
|
CCC(C)C(C)(C)C1CCCC1C
|
C1=CCC=C1
| 198.287
| 54.7378
| 2.4147
| 2
| 0
| 27
| 34.14
|
CC1N(C=O)C(=N)C2=CSC(N)=C12
|
CC1c2c(csc2N)C(=N)N1C=O
| false
|
CCC1C(C)C2CCC(C)C2C1C
|
N=C1NCc2cscc21
| 195.247
| 51.8781
| 1.18867
| 4
| 2
| 22
| 70.18
|
CC(=C)C1C2CC(=C)OC2S1(=O)=O
|
C=C1CC2C(O1)S(=O)(=O)C2C(=C)C
| false
|
CC1CC2C(C1)C(C)(C)C2C(C)C
|
C=C1CC2CS(=O)(=O)C2O1
| 200.259
| 49.6418
| 1.2358
| 3
| 0
| 25
| 43.37
|
CCCNCC1(CN1C(N)=S)C=O
|
CCCNCC1(C=O)CN1C(N)=S
| false
|
CCCCCC1(CC)CC1C(C)C
|
C1CN1
| 201.295
| 55.4471
| -0.5171
| 3
| 2
| 28
| 58.13
|
CC1C(O)C2=C(O)SC(C)=C2C1=C
|
C=C1c2c(C)sc(O)c2C(O)C1C
| false
|
CC1CC(C)C2C(C)C(C)C(C)C12
|
C=C1CCc2cscc21
| 196.271
| 53.8786
| 2.45842
| 3
| 2
| 25
| 40.46
|
CC1=C(C)C(CO1)NNS(C)(=O)=O
|
CC1=C(C)C(NNS(C)(=O)=O)CO1
| false
|
CC1CCC(CCC(C)(C)C)C1C
|
C1=COCC1
| 206.267
| 49.2292
| -0.2671
| 4
| 2
| 27
| 67.43
|
CNC(=N)C1=C(SC(C=O)=C1)C#N
|
CNC(=N)c1cc(C=O)sc1C#N
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1ccsc1
| 193.231
| 50.3099
| 0.97705
| 4
| 2
| 20
| 76.74
|
COCC(C)(O)COC1=NSN=C1
|
COCC(C)(O)COc1cnsn1
| false
|
CCCC(C)(C)CCC1CCCC1
|
c1cnsn1
| 204.251
| 47.9038
| 0.3143
| 6
| 1
| 25
| 64.47
|
CC1C(O)CN(CS1(=O)=O)C(N)=N
|
CC1C(O)CN(C(=N)N)CS1(=O)=O
| false
|
CC(C)C1CC(C)C(C)C(C)(C)C1
|
O=S1(=O)CCCNC1
| 207.255
| 47.8757
| -1.68283
| 4
| 3
| 26
| 107.48
|
CNC1(COC1)C(C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C)C1(NC)COC1
| false
|
CCC(C)(C)C(C)C1(CC)CCC1
|
C1COC1
| 203.263
| 49.8245
| -0.6312
| 4
| 1
| 26
| 55.4
|
CC=CC(C(=C)C=C)C1=CN=CS1
|
C=CC(=C)C(C=CC)c1cncs1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cscn1
| 191.299
| 59.006
| 3.545
| 2
| 0
| 26
| 12.89
|
CN=C1SN=CN1CC1=CC=NS1
|
CN=c1sncn1Cc1ccns1
| false
|
CCC1CCCC1CC1CCCC1
|
N=c1sncn1Cc1ccns1
| 212.303
| 52.807
| 0.9799
| 6
| 0
| 21
| 43.07
|
CC1OCOC2=CSC(C3CC3)=C12
|
CC1OCOc2csc(C3CC3)c21
| false
|
CC1CCCC2CCC(C3CC3)C12
|
c1sc(C2CC2)c2c1OCOC2
| 196.271
| 51.289
| 3.053
| 3
| 0
| 25
| 18.46
|
CONS(=O)(=O)C12NC(C=C1)C2=O
|
CONS(=O)(=O)C12C=CC(N1)C2=O
| false
|
CCCC(C)(C)C12CCC(C1)C2C
|
O=C1C2C=CC1N2
| 204.207
| 42.8662
| -1.7258
| 5
| 2
| 21
| 84.5
|
CC#CC(=O)C1=C(C)C(NO)=NS1
|
CC#CC(=O)c1snc(NO)c1C
| false
|
CCCC(C)C1CCC(CC)C1C
|
c1cnsc1
| 196.231
| 50.0407
| 1.45862
| 5
| 2
| 21
| 62.22
|
ClC1=CN2C(=N)C3ON=CC3C2=C1
|
N=C1C2ON=CC2c2cc(Cl)cn21
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
N=C1C2ON=CC2c2cccn21
| 195.609
| 48.6727
| 1.44867
| 4
| 1
| 19
| 50.37
|
CC1=CSC2=C1C=CC1NC2C=C1
|
Cc1csc2c1C=CC1C=CC2N1
| false
|
CC1CCC2C3CCC(CCC12)C3
|
C1=CC2C=CC(N2)c2sccc21
| 189.283
| 56.8947
| 2.65242
| 2
| 1
| 24
| 12.03
|
S1C=CC(=C1)C#CC1=NC=CC=N1
|
C(#Cc1ncccn1)c1ccsc1
| false
|
C1CCC(CCC2CCCC2)CC1
|
C(#Cc1ncccn1)c1ccsc1
| 186.239
| 52.331
| 1.9379
| 3
| 0
| 19
| 25.78
|
NCC1OCC(O)CC1S(N)(=O)=O
|
NCC1OCC(O)CC1S(N)(=O)=O
| true
|
CCC1CCC(C)CC1C(C)(C)C
|
C1CCOCC1
| 210.255
| 46.3134
| -2.248
| 5
| 3
| 27
| 115.64
|
CC1=CC2=C(N1)C(C=C)=CS2(=O)=O
|
C=CC1=CS(=O)(=O)c2cc(C)[nH]c21
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
O=S1(=O)C=Cc2[nH]ccc21
| 195.243
| 50.8895
| 1.63732
| 2
| 1
| 22
| 49.93
|
CC(C)NC(=S)NCCC(=C)CO
|
C=C(CO)CCNC(=S)NC(C)C
| false
|
CCC(C)CCCC(C)CC(C)C
| 202.323
| 59.7152
| 0.7975
| 2
| 3
| 31
| 44.29
|
|
CC1=CCC2C3CC3CS(=O)(=O)N12
|
CC1=CCC2C3CC3CS(=O)(=O)N12
| true
|
CC1CCC2C3CC3CC(C)(C)C12
|
O=S1(=O)CC2CC2C2CC=CN21
| 199.275
| 49.3848
| 0.944
| 2
| 0
| 26
| 37.38
|
CN1C=C(C=O)C(C)(C=O)S1(=O)=O
|
CN1C=C(C=O)C(C)(C=O)S1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1(C)CC
|
O=S1(=O)CC=CN1
| 203.219
| 45.2988
| -0.698
| 4
| 0
| 22
| 71.52
|
CC1CC(=C)C23NNC(=S)NC2C13
|
C=C1CC(C)C2C3NC(=S)NNC132
| false
|
CC1CCC23C(C)CC(C)C2C3C1
|
C=C1CCC2C3NC(=S)NNC123
| 195.291
| 54.9351
| 0.3019
| 2
| 3
| 26
| 36.09
|
CC1(N)CN=C2N(NSC2=O)C=C1
|
CC1(N)C=CN2NSC(=O)C2=NC1
| false
|
CC1CCC2CCC(C)(C)CCC12
|
O=C1SNN2C=CCCN=C12
| 198.251
| 51.6071
| -0.3754
| 6
| 2
| 23
| 70.72
|
NCC1(CC=CCN1)C1=CSC=C1
|
NCC1(c2ccsc2)CC=CCN1
| false
|
CCC1(C2CCCC2)CCCCC1
|
C1=CCC(c2ccsc2)NC1
| 194.303
| 56.8111
| 1.4516
| 3
| 2
| 27
| 38.05
|
NC1=NN=C(CCC#CCC=O)S1
|
Nc1nnc(CCC#CCC=O)s1
| false
|
CCCCCCCC1CCC(C)C1
|
c1nncs1
| 195.247
| 51.0994
| 0.6453
| 5
| 1
| 22
| 68.87
|
C=CC1=CC2N(CS2(=O)=O)C1C=O
|
C=CC1=CC2N(CS2(=O)=O)C1C=O
| true
|
CCC1CC2C(CC2(C)C)C1CC
|
O=S1(=O)CN2CC=CC21
| 199.231
| 47.5458
| -0.3061
| 4
| 0
| 22
| 54.45
|
COC=CCN1C=C(SC1=N)C=C
|
C=Cc1cn(CC=COC)c(=N)s1
| false
|
CCCCCC1CC(CC)CC1C
|
N=c1[nH]ccs1
| 196.275
| 54.4037
| 1.83217
| 4
| 1
| 25
| 38.01
|
NC(=O)C1CS(=O)(=O)NC(=N)C1O
|
N=C1NS(=O)(=O)CC(C(N)=O)C1O
| false
|
CC(C)C1CC(C)(C)CC(C)C1C
|
N=C1CCCS(=O)(=O)N1
| 207.211
| 43.3404
| -2.64093
| 5
| 4
| 22
| 133.34
|
NC1=CSC2=C1C1(O)C(O)CC1N2
|
Nc1csc2c1C1(O)C(O)CC1N2
| false
|
CC1CCC2CC3CC(C)C3(C)C12
|
c1cc2c(s1)NC1CCC21
| 198.247
| 50.6627
| 0.0766
| 5
| 4
| 23
| 78.51
|
CCCOC(C#N)C1=CC=C(C)S1
|
CCCOC(C#N)c1ccc(C)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1ccsc1
| 195.287
| 53.653
| 3.0478
| 3
| 0
| 26
| 33.02
|
O=CN1CC2NC(=S)NC2CCN1
|
O=CN1CC2NC(=S)NC2CCN1
| true
|
CCC1CCCC2CC(C)CC2C1
|
S=C1NC2CCNNCC2N1
| 200.267
| 51.8351
| -1.432
| 3
| 3
| 25
| 56.4
|
CC1CNCC(N)C2=C(O1)SN=C2
|
CC1CNCC(N)c2cnsc2O1
| false
|
CC1CCCC(C)C2CCCC2C1
|
c1nsc2c1CCNCCO2
| 199.279
| 52.0021
| 0.5134
| 5
| 2
| 26
| 60.17
|
NCC1=NC2=C(S1)C1(CC2C1)C=C
|
C=CC12CC(C1)c1nc(CN)sc12
| false
|
CCC1CC2C3CC(CC)(C3)C2C1
|
c1nc2c(s1)C1CC2C1
| 192.287
| 53.8554
| 1.9166
| 3
| 1
| 25
| 38.91
|
NCC#CC=CS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)C=CC#CCN
| false
|
CCCCCCC(C)(C)CCCC
| 198.247
| 51.7259
| -0.9852
| 3
| 2
| 23
| 72.19
|
|
OS(=O)(=O)CC1CC(=C)C2CCN12
|
C=C1CC(CS(=O)(=O)O)N2CCC12
| false
|
CC1CC(CC(C)(C)C)C2CCC12
|
C=C1CCN2CCC12
| 203.263
| 49.0716
| 0.277
| 3
| 1
| 26
| 57.61
|
CN(C1C=NN2CC12)C(=S)NC=C
|
C=CNC(=S)N(C)C1C=NN2CC12
| false
|
CCCC(C)C(C)C1CCC2CC21
|
C1=NN2CC2C1
| 196.279
| 56.4677
| -0.0116
| 3
| 1
| 25
| 30.64
|
NCC(=C)CCC1CS(=O)(=O)NN1
|
C=C(CN)CCC1CS(=O)(=O)NN1
| false
|
CCC(C)CCC1CCC(C)(C)C1
|
O=S1(=O)CCNN1
| 205.283
| 51.2746
| -0.9123
| 4
| 3
| 28
| 84.22
|
O=C1SN=C2CCC=C(ON12)C#N
|
N#CC1=CCCc2nsc(=O)n2O1
| false
|
CCC1CCCC2CCC(C)C2C1
|
O=c1snc2n1OC=CCC2
| 195.203
| 44.971
| 0.08708
| 6
| 0
| 18
| 67.91
|
CN=CNN1C=NC2=C1C(Cl)=CS2
|
CN=CNn1cnc2scc(Cl)c21
| false
|
CCCCC1CCC2CCC(C)C12
|
c1nc2sccc2[nH]1
| 214.681
| 56.3967
| 1.9528
| 4
| 1
| 20
| 42.21
|
C=C1CN2C(NC(=S)NS2(=O)=O)=C1
|
C=C1C=C2NC(=S)NS(=O)(=O)N2C1
| false
|
CC1CC2CC(C)CC(C)(C)C2C1
|
C=C1C=C2NC(=S)NS(=O)(=O)N2C1
| 217.275
| 51.7182
| -0.5779
| 3
| 2
| 20
| 61.44
|
OC1=C2OC(NC=N)=C(O)C2=CS1
|
N=CNc1oc2c(O)scc2c1O
| false
|
CCCC1CC2C(C)CCC2C1C
|
c1cc2cscc2o1
| 198.203
| 49.827
| 1.92447
| 5
| 4
| 19
| 89.48
|
O=CC1NCCN2C(=S)NCC=C12
|
O=CC1NCCN2C(=S)NCC=C12
| true
|
CCC1CCCC2C(C)CCCC12
|
S=C1NCC=C2CNCCN12
| 197.263
| 53.2444
| -0.7689
| 3
| 2
| 24
| 44.37
|
NCC(N1C=CSC1=N)C(=C)C=C
|
C=CC(=C)C(CN)n1ccsc1=N
| false
|
CCC(C)C(CC)C1CCCC1C
|
N=c1[nH]ccs1
| 195.291
| 55.5921
| 1.27107
| 4
| 2
| 26
| 54.8
|
CC1=C2C=CSC2=C2N1NCC2=C
|
C=C1CNn2c(C)c3ccsc3c21
| false
|
CC1CCC2C(C)C3CCCC3C12
|
C=C1CNn2cc3ccsc3c21
| 190.271
| 57.8137
| 2.58152
| 3
| 1
| 23
| 16.96
|
ON1CS(=O)(=O)OC(=C)C=CC1=N
|
C=C1C=CC(=N)N(O)CS(=O)(=O)O1
| false
|
CC1CCC(C)C(C)CC(C)(C)C1
|
C=C1C=CC(=N)NCS(=O)(=O)O1
| 204.207
| 44.504
| 0.04227
| 5
| 2
| 21
| 90.69
|
CC(C)N1NCCCC(=C)S1(=O)=O
|
C=C1CCCNN(C(C)C)S1(=O)=O
| false
|
CC(C)C1CCCCC(C)C1(C)C
|
C=C1CCCNNS1(=O)=O
| 204.295
| 52.2715
| 0.8387
| 3
| 1
| 29
| 49.41
|
CC1ON2C(O1)=C(Cl)C(O)=C2C=C
|
C=Cc1c(O)c(Cl)c2n1OC(C)O2
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
c1cc2n(c1)OCO2
| 201.609
| 47.8678
| 1.6571
| 4
| 1
| 21
| 43.62
|
CC1CC2NC(=S)N(C)N=CC12N
|
CC1CC2NC(=S)N(C)N=CC12N
| true
|
CC1CCC2(C)C(C)CC2CC1C
|
S=C1NN=CC2CCC2N1
| 198.295
| 56.4761
| -0.102
| 3
| 2
| 27
| 53.65
|
CCNC1=C(Cl)C2=NOCCN2O1
|
CCNC1=C(Cl)C2=NOCCN2O1
| true
|
CCCC1CC2CCCCC2C1C
|
C1=CC2=NOCCN2O1
| 203.629
| 47.7337
| 0.5947
| 5
| 1
| 23
| 46.09
|
NC(CC1CCC1)C1=C(N)N=CS1
|
Nc1ncsc1C(N)CC1CCC1
| false
|
CC1CCCC1C(C)CC1CCC1
|
c1ncc(CCC2CCC2)s1
| 197.307
| 55.4128
| 1.9153
| 4
| 2
| 28
| 64.93
|
CCC1=CCN(N=CC#N)C(=S)N1
|
CCC1=CCN(N=CC#N)C(=S)N1
| true
|
CCCCC1CCC(CC)CC1C
|
S=C1NC=CCN1
| 194.263
| 54.9187
| 0.97978
| 3
| 1
| 23
| 51.42
|
OCC1NC2C3CC1NC3S2(=O)=O
|
O=S1(=O)C2NC(CO)C3CC2C1N3
| false
|
CCC1CC2C3CC1CC3C2(C)C
|
O=S1(=O)C2NCC3CC2C1N3
| 204.251
| 45.536
| -1.9908
| 5
| 3
| 25
| 78.43
|
C1CN2C(SC3=C2C2NC2CO3)=N1
|
C1CN2C(=N1)SC1=C2C2NC2CO1
| false
|
C1CC2CC3CCC4CC4C3C2C1
|
C1CN2C(=N1)SC1=C2C2NC2CO1
| 195.247
| 50.2887
| -0.0555
| 5
| 1
| 22
| 46.77
|
C#CC1CC1C1=NC(=CS1)C1CC1
|
C#CC1CC1c1nc(C2CC2)cs1
| false
|
CCC1CC1C1CCC(C2CC2)C1
|
c1sc(C2CC2)nc1C1CC1
| 189.283
| 53.77
| 2.7572
| 2
| 0
| 24
| 12.89
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.