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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=COC2CCC1(O)S2(=O)=O
|
CC1C=COC2CCC1(O)S2(=O)=O
| true
|
CC1CCCC2CCC1(C)C2(C)C
|
O=S1(=O)C2CC=COC1CC2
| 204.247
| 46.2806
| 0.3897
| 4
| 1
| 25
| 63.6
|
CCC(CC1=C(SC=C1)C#N)C#N
|
CCC(C#N)Cc1ccsc1C#N
| false
|
CCC(CC)CC1CCCC1CC
|
c1ccsc1
| 190.271
| 52.132
| 2.71206
| 3
| 0
| 23
| 47.58
|
CCC(=O)S(=O)(=O)C1C2CCC1O2
|
CCC(=O)S(=O)(=O)C1C2CCC1O2
| true
|
CCC(C)C(C)(C)C1C2CCC1C2
|
C1CC2CC1O2
| 204.247
| 45.9008
| 0.2676
| 4
| 0
| 25
| 60.44
|
OC1=CSC(=C1N1CCC1)[N+]([O-])=O
|
O=[N+]([O-])c1scc(O)c1N1CCC1
| false
|
CC(C)C1CCC(C)C1C1CCC1
|
c1cc(N2CCC2)cs1
| 200.219
| 49.4682
| 1.572
| 5
| 1
| 21
| 66.61
|
CC1=CSC(=C1)C(O)C(C#N)C#N
|
Cc1csc(C(O)C(C#N)C#N)c1
| false
|
CCC(CC)C(C)C1CCC(C)C1
|
c1ccsc1
| 192.243
| 48.7318
| 1.75328
| 4
| 1
| 21
| 67.81
|
O=C1SN=C(NCCC#CC#N)S1
|
N#CC#CCCNc1nsc(=O)s1
| false
|
CCCCCCCC1CCC(C)C1
|
O=c1scns1
| 211.271
| 52.7567
| 0.89378
| 6
| 1
| 18
| 65.78
|
CC1=CC(=C)OC2=C(CC1)C=CS2
|
C=C1C=C(C)CCc2ccsc2O1
| false
|
CC1CCC2CCCC2CC(C)C1
|
C=C1C=CCCc2ccsc2O1
| 192.283
| 56.165
| 3.5331
| 2
| 0
| 25
| 9.23
|
CC1CC11CCS(=O)(=O)N=CN1O
|
CC1CC12CCS(=O)(=O)N=CN2O
| false
|
CC1CCC(C)(C)CCC12CC2C
|
O=S1(=O)CCC2(CC2)NC=N1
| 204.251
| 47.0333
| 0.218
| 4
| 1
| 25
| 69.97
|
CCN1C=CN(N)S(=O)(=O)C=C1N
|
CCN1C=CN(N)S(=O)(=O)C=C1N
| true
|
CCC1CCC(C)C(C)(C)CC1C
|
O=S1(=O)C=CNC=CN1
| 204.255
| 48.7366
| -0.9438
| 5
| 2
| 25
| 92.66
|
COCC1=NC(C2CNC2)=C(N)S1
|
COCc1nc(C2CNC2)c(N)s1
| false
|
CCCC1CC(C)C(C2CCC2)C1
|
c1nc(C2CNC2)cs1
| 199.279
| 52.8501
| 0.5585
| 5
| 2
| 26
| 60.17
|
CNN=C(CC#CC)C1=CC=CS1
|
CC#CCC(=NNC)c1cccs1
| false
|
CCCCC(CCC)C1CCCC1
|
c1ccsc1
| 192.287
| 57.9827
| 2.085
| 3
| 1
| 25
| 24.39
|
CCC1(C)CCCOS(=O)(=O)C1C
|
CCC1(C)CCCOS(=O)(=O)C1C
| true
|
CCC1(C)CCCCC(C)(C)C1C
|
O=S1(=O)CCCCCO1
| 206.307
| 51.9658
| 1.9314
| 3
| 0
| 31
| 43.37
|
OS(=O)(=O)C1OCC11C=CC2CN12
|
O=S(=O)(O)C1OCC12C=CC1CN12
| false
|
CC(C)(C)C1CCC12CCC1CC12
|
C1=CC2(COC2)N2CC12
| 203.219
| 43.6536
| -0.7767
| 4
| 1
| 22
| 66.61
|
OC1C2=C(CCCCC1=O)C=NS2
|
O=C1CCCCc2cnsc2C1O
| false
|
CC1CCCCC2CCCC2C1C
|
O=C1CCCCc2cnsc2C1
| 197.259
| 49.6358
| 1.472
| 4
| 1
| 24
| 50.19
|
CC1CC(C)(NC(C)S1(=O)=O)C=O
|
CC1CC(C)(C=O)NC(C)S1(=O)=O
| false
|
CCC1(C)CC(C)C(C)(C)C(C)C1
|
O=S1(=O)CCCNC1
| 205.279
| 50.0655
| 0.0866
| 4
| 1
| 28
| 63.24
|
OC1(CC(C1C#N)S(O)(=O)=O)C#C
|
C#CC1(O)CC(S(=O)(=O)O)C1C#N
| false
|
CCC1C(C(C)(C)C)CC1(C)CC
|
C1CCC1
| 201.203
| 42.8394
| -0.84942
| 4
| 2
| 20
| 98.39
|
C=NNS(=O)(=O)CN=C1CCCN1
|
C=NNS(=O)(=O)CN=C1CCCN1
| true
|
CCCC(C)(C)CCC1CCCC1
|
N=C1CCCN1
| 204.255
| 51.1432
| -0.7392
| 4
| 2
| 25
| 82.92
|
CCCN=C1SN2C(N)=CSC2=N1
|
CCCN=c1nc2scc(N)n2s1
| false
|
CCCCC1CC2CCC(C)C2C1
|
N=c1nc2sccn2s1
| 214.319
| 56.0794
| 1.3502
| 6
| 1
| 23
| 55.68
|
CC1CC(=O)C=CC2=NSC=C2N1
|
CC1CC(=O)C=Cc2nscc2N1
| false
|
CC1CCC2CCCC2CC(C)C1
|
O=C1C=Cc2nscc2NCC1
| 194.259
| 53.8567
| 1.9295
| 4
| 1
| 23
| 41.99
|
CC1(C=O)C(C=C)C=NOS1(=O)=O
|
C=CC1C=NOS(=O)(=O)C1(C)C=O
| false
|
CCC1CCCC(C)(C)C1(C)CC
|
O=S1(=O)CCC=NO1
| 203.219
| 46.6528
| 0.092
| 5
| 0
| 22
| 72.8
|
CC1C2CON=C(C12)N(N)C(N)=S
|
CC1C2CON=C(N(N)C(N)=S)C12
| false
|
CC(C)C(C)C1CCCC2C(C)C12
|
C1=NOCC2CC12
| 200.267
| 52.3428
| -0.3685
| 4
| 2
| 25
| 76.87
|
CC1=C(O)N=NC(=N)C(C=C)=C1Cl
|
C=Cc1c(Cl)c(C)c(O)nnc1=N
| false
|
CCC1C(C)CCC(C)C(C)C1C
|
N=c1ccccnn1
| 197.625
| 49.3895
| 1.26649
| 4
| 2
| 21
| 69.86
|
OC1=CC(CN=C2SNC=N2)=CO1
|
Oc1cc(CN=c2nc[nH]s2)co1
| false
|
CC1CCC(CCC2CCCC2)C1
|
c1nc(=NCc2ccoc2)s[nH]1
| 197.219
| 46.1045
| 0.8707
| 5
| 2
| 20
| 74.41
|
C=COC=CN=CNC1=CN=CS1
|
C=COC=CN=CNc1cncs1
| false
|
CCCCCCCCC1CCCC1
|
c1cscn1
| 195.247
| 54.6507
| 2.2146
| 4
| 1
| 22
| 46.51
|
OC1C(C#N)N2C(CNC2=S)C1=O
|
N#CC1C(O)C(=O)C2CNC(=S)N21
| false
|
CCC1C(C)C(C)C2CCC(C)C12
|
O=C1CCN2C(=S)NCC12
| 197.219
| 46.6425
| -1.61912
| 4
| 2
| 20
| 76.36
|
NC1CC2=C(C1)N=C(S2)C1COC1
|
NC1Cc2nc(C3COC3)sc2C1
| false
|
CC1CC2CC(C3CCC3)CC2C1
|
C1Cc2nc(C3COC3)sc2C1
| 196.275
| 51.0574
| 0.6828
| 4
| 1
| 25
| 48.14
|
O=C1CC(=O)C(=C1)C1=NC(=O)NS1
|
O=C1C=C(c2nc(=O)[nH]s2)C(=O)C1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
O=C1C=C(c2nc(=O)[nH]s2)C(=O)C1
| 196.187
| 45.3427
| -0.2433
| 5
| 1
| 17
| 79.89
|
CNC(=S)NC1(C=NN2CC12)C#N
|
CNC(=S)NC1(C#N)C=NN2CC21
| false
|
CCC(C)CC1(CC)CCC2CC21
|
C1=NN2CC2C1
| 195.251
| 52.1234
| -0.97372
| 4
| 2
| 22
| 63.22
|
CNC1CC(OC)C2=C1SC(N)=C2
|
CNC1CC(OC)c2cc(N)sc21
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1cc2c(s1)CCC2
| 198.291
| 54.8991
| 1.682
| 4
| 2
| 27
| 47.28
|
CC(=O)N(O)C1=C(Cl)C(=CN1)C#N
|
CC(=O)N(O)c1[nH]cc(C#N)c1Cl
| false
|
CCC1CCC(C(C)C(C)C)C1C
|
c1cc[nH]c1
| 199.597
| 45.4642
| 1.28188
| 3
| 2
| 19
| 80.12
|
CCC1=NC(=CS1)C(C)(CO)C=O
|
CCc1nc(C(C)(C=O)CO)cs1
| false
|
CCC1CCC(C(C)(CC)CC)C1
|
c1cscn1
| 199.275
| 51.9938
| 1.1544
| 4
| 1
| 26
| 50.19
|
O=S(=O)(CC=CC1=CON=C1)C#C
|
C#CS(=O)(=O)CC=Cc1cnoc1
| false
|
CCC(C)(C)CCCC1CCCC1
|
c1cnoc1
| 197.215
| 48.1568
| 0.6933
| 4
| 0
| 20
| 60.17
|
CCN1C(CC2=C1SC=C2)C(N)=O
|
CCN1c2sccc2CC1C(N)=O
| false
|
CCC1C(C(C)C)CC2CCCC21
|
c1cc2c(s1)NCC2
| 196.275
| 54.0254
| 0.9844
| 3
| 1
| 25
| 46.33
|
CC(=CC=C)N1C=C(Cl)C(O)=C1C
|
C=CC=C(C)n1cc(Cl)c(O)c1C
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
c1cc[nH]c1
| 197.665
| 55.9878
| 3.20232
| 2
| 1
| 25
| 25.16
|
CCS(=O)(=O)C1CC(=C)C2(CO2)C1
|
C=C1CC(S(=O)(=O)CC)CC12CO2
| false
|
CCC(C)(C)C1CC(C)C2(CC2)C1
|
C=C1CCCC12CO2
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 46.67
|
CC(=C1COC(C=C)=C1)S(O)(=O)=O
|
C=CC1=CC(=C(C)S(=O)(=O)O)CO1
| false
|
CCC1CCC(C(C)C(C)(C)C)C1
|
C=C1C=COC1
| 202.231
| 48.4806
| 1.2483
| 3
| 1
| 23
| 63.6
|
NC1C2OC2CN2C1COS2(=O)=O
|
NC1C2OC2CN2C1COS2(=O)=O
| true
|
CC1C2CC2CC2C1CCC2(C)C
|
O=S1(=O)OCC2CC3OC3CN21
| 206.223
| 42.0022
| -1.9597
| 5
| 1
| 23
| 85.16
|
OC1C=CC2ONC(=S)NOCC12
|
OC1C=CC2ONC(=S)NOCC12
| true
|
CC1CCCC2C(C)CCC2CC1
|
S=C1NOCC2CC=CC2ON1
| 202.235
| 48.3312
| -0.7572
| 4
| 3
| 23
| 62.75
|
NC1C2C(O)C2N2C1=CCNC2=S
|
NC1C2=CCNC(=S)N2C2C(O)C12
| false
|
CC1CCCC2C(C)C3C(C)C3C12
|
S=C1NCC=C2CC3CC3N12
| 197.263
| 51.7829
| -1.2394
| 3
| 3
| 24
| 61.52
|
CC(=C)C(=C(N)CO)S(=O)(=O)NO
|
C=C(C)C(=C(N)CO)S(=O)(=O)NO
| false
|
CCC(C)C(C(C)C)C(C)(C)CC
| 208.239
| 46.9552
| -0.9663
| 5
| 4
| 25
| 112.65
|
|
CN1C2CC22CC(=C)C(=O)N2C1=S
|
C=C1CC23CC2N(C)C(=S)N3C1=O
| false
|
CC1CC23CC2C(C)C(C)C3C1C
|
C=C1CC23CC2NC(=S)N3C1=O
| 194.259
| 52.1
| 0.5163
| 2
| 0
| 23
| 23.55
|
C=CC1C2NC3C2C2=C(SC=C2)C13
|
C=CC1C2NC3C1c1sccc1C23
| false
|
CCC1C2CC3C1C1CCCC1C23
|
c1cc2c(s1)C1CC3NC1C23
| 189.283
| 54.1997
| 2.0851
| 2
| 1
| 24
| 12.03
|
CN1C(CO)C2NNS(=O)(=O)CC12
|
CN1C(CO)C2NNS(=O)(=O)CC21
| false
|
CCC1C(C)C2CC(C)(C)CCC12
|
O=S1(=O)CC2NCC2NN1
| 207.255
| 46.271
| -2.5325
| 5
| 3
| 26
| 81.67
|
CC#CC1=NC2=C(COC(=O)O2)S1
|
CC#Cc1nc2c(s1)COC(=O)O2
| false
|
CCCC1CC2CCC(C)CC2C1
|
O=C1OCc2scnc2O1
| 195.199
| 45.479
| 1.5435
| 5
| 0
| 18
| 48.42
|
CCNCC(C=O)=COS(C)(=O)=O
|
CCNCC(C=O)=COS(C)(=O)=O
| true
|
CCCCC(CC)CCC(C)(C)C
| 207.251
| 48.6195
| -0.3451
| 5
| 1
| 26
| 72.47
|
|
CC1C(C#C)C1C1=C(C)N=C(C)S1
|
C#CC1C(C)C1c1sc(C)nc1C
| false
|
CCC1C(C)C1C1CC(C)CC1C
|
c1ncc(C2CC2)s1
| 191.299
| 55.816
| 2.74264
| 2
| 0
| 26
| 12.89
|
CC1(COC1)C1=CNC(=S)NOC1
|
CC1(C2=CNC(=S)NOC2)COC1
| false
|
CC1CCCC(C2(C)CCC2)CC1
|
S=C1NC=C(C2COC2)CON1
| 200.263
| 51.8304
| 0.3161
| 3
| 2
| 25
| 42.52
|
CC#CS(=O)(=O)C(=C)CN(C)N=C
|
C=NN(C)CC(=C)S(=O)(=O)C#CC
| false
|
CCCC(C)(C)C(C)CC(C)CC
| 200.263
| 53.6888
| 0.4431
| 4
| 0
| 25
| 49.74
|
|
OCC1(COC1)C(O)C1=CSC=N1
|
OCC1(C(O)c2cscn2)COC1
| false
|
CCC1(C(C)C2CCCC2)CCC1
|
c1nc(CC2COC2)cs1
| 201.247
| 47.4116
| 0.1854
| 5
| 2
| 24
| 62.58
|
CC1C2C3CC(C3)(N12)S(=O)(=O)C=C
|
C=CS(=O)(=O)C12CC(C1)C1C(C)N12
| false
|
CCC(C)(C)C12CC(C1)C1C(C)C12
|
C1C2CC1N1CC21
| 199.275
| 49.6608
| 0.7373
| 3
| 0
| 26
| 37.15
|
CCN=CN(N=C)C1=CNC(=O)S1
|
C=NN(C=NCC)c1c[nH]c(=O)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 198.251
| 56.0007
| 0.9066
| 4
| 1
| 23
| 60.82
|
CC1=C(N=CS1)C1(C)CNC(=S)N1
|
Cc1scnc1C1(C)CNC(=S)N1
| false
|
CC1CCC(C)(C2CCCC2C)C1
|
S=C1NCC(c2cscn2)N1
| 213.331
| 57.9394
| 1.14442
| 3
| 2
| 24
| 36.95
|
O=S1(=O)OCC2OC1C1=CCNC21
|
O=S1(=O)OCC2OC1C1=CCNC12
| false
|
CC1(C)CCC2CC1C1CCCC21
|
O=S1(=O)OCC2OC1C1=CCNC12
| 203.219
| 43.4065
| -1.0305
| 5
| 1
| 22
| 64.63
|
CC1=C(C(=N)N=CN)S(=O)(=O)C=N1
|
CC1=C(C(=N)N=CN)S(=O)(=O)C=N1
| true
|
CCCC(C)C1C(C)CCC1(C)C
|
O=S1(=O)C=CN=C1
| 200.223
| 50.5179
| -0.36113
| 4
| 2
| 21
| 108.73
|
NC1=C(SC=N1)C1CC(=N)N2CC12
|
N=C1CC(c2scnc2N)C2CN12
| false
|
CC1CCCC1C1CC(C)C2CC21
|
N=C1CC(c2cncs2)C2CN12
| 194.263
| 52.1051
| 0.87407
| 4
| 2
| 23
| 65.77
|
CN(C)N=C1OS(=O)(=O)C=CC1=C
|
C=C1C=CS(=O)(=O)OC1=NN(C)C
| false
|
CC(C)CC1CC(C)(C)CCC1C
|
C=C1C=CS(=O)(=O)OC1=N
| 202.235
| 49.4068
| 0.2914
| 5
| 0
| 23
| 58.97
|
OC1CNC1C(C=O)C1=NC=NS1
|
O=CC(c1ncns1)C1NCC1O
| false
|
CCC(C1CCCC1)C1CCC1C
|
c1nsc(CC2CCN2)n1
| 199.235
| 46.5115
| -0.8467
| 6
| 2
| 22
| 75.11
|
CCN(C)S(=O)(=O)C(C)NCC=O
|
CCN(C)S(=O)(=O)C(C)NCC=O
| true
|
CCCCC(C)C(C)(C)C(C)CC
| 208.283
| 50.7525
| -0.5976
| 4
| 1
| 29
| 66.48
|
|
CCC1=C(C=NS1)N1SC=NC1=O
|
CCc1sncc1-n1scnc1=O
| false
|
CCC1CCCC1C1CCCC1C
|
O=c1ncsn1-c1cnsc1
| 213.287
| 52.761
| 1.3129
| 6
| 0
| 20
| 47.78
|
OC1CC2=C(SC3=NC=NN23)C1O
|
OC1Cc2c(sc3ncnn23)C1O
| false
|
CC1CC2C3CCCC3CC2C1C
|
c1nc2sc3c(n2n1)CCC3
| 197.219
| 45.5346
| -0.2588
| 6
| 2
| 20
| 70.65
|
CNN=CS(=O)(=O)C1OC1CC#C
|
C#CCC1OC1S(=O)(=O)C=NNC
| false
|
CCCCC(C)(C)C1CC1CCC
|
C1CO1
| 202.235
| 48.5825
| -0.6879
| 5
| 1
| 23
| 71.06
|
CCC1OCOC(C1N)S(N)(=O)=O
|
CCC1OCOC(S(N)(=O)=O)C1N
| false
|
CCC1CCCC(C(C)(C)C)C1C
|
C1COCOC1
| 210.255
| 45.9866
| -1.2888
| 5
| 2
| 27
| 104.64
|
CCC(CC)C1CS(=O)(=O)OC1C
|
CCC(CC)C1CS(=O)(=O)OC1C
| true
|
CCC(CC)C1CC(C)(C)CC1C
|
O=S1(=O)CCCO1
| 206.307
| 51.8958
| 1.7873
| 3
| 0
| 31
| 43.37
|
NCC(CC1CC1)C(N)S(O)(=O)=O
|
NCC(CC1CC1)C(N)S(=O)(=O)O
| false
|
CCC(CC1CC1)C(C)C(C)(C)C
|
C1CC1
| 208.283
| 49.4094
| -0.466
| 4
| 3
| 29
| 106.41
|
OC1=C(C=NN1C1=CC=CS1)C#C
|
C#Cc1cnn(-c2cccs2)c1O
| false
|
CCC1CCC(C2CCCC2)C1C
|
c1csc(-n2cccn2)c1
| 190.227
| 51.0408
| 1.6207
| 4
| 1
| 19
| 38.05
|
CC(O)C12CN1C1=CSC=C1OC2
|
CC(O)C12COc3cscc3N1C2
| false
|
CC(C)C12CCC3CCCC3C1C2
|
c1scc2c1OCC1CN21
| 197.259
| 51.5718
| 1.0801
| 4
| 1
| 24
| 32.47
|
CC1(N)CN=C2NS(=O)(=O)CC2=C1
|
CC1(N)C=C2CS(=O)(=O)NC2=NC1
| false
|
CC1(C)CCC2CC(C)(C)CC2C1
|
O=S1(=O)CC2=CCCN=C2N1
| 201.251
| 49.8999
| -1.0247
| 4
| 2
| 24
| 84.55
|
CC1=CC(=CS1)C(=C)C1CC=NN1
|
C=C(c1csc(C)c1)C1CC=NN1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C=C(c1ccsc1)C1CC=NN1
| 192.287
| 58.1227
| 2.41742
| 3
| 1
| 25
| 24.39
|
CCCOC(OC)C=CS(C)(=O)=O
|
CCCOC(C=CS(C)(=O)=O)OC
| false
|
CCCCC(CC)CCC(C)(C)C
| 208.279
| 51.0238
| 0.9438
| 4
| 0
| 29
| 52.6
|
|
C=C1C2=C(CCS1(=O)=O)C1NC1C2
|
C=C1C2=C(CCS1(=O)=O)C1NC1C2
| true
|
CC1C2CC3CC3C2CCC1(C)C
|
C=C1C2=C(CCS1(=O)=O)C1NC1C2
| 197.259
| 49.8985
| 0.3593
| 3
| 1
| 24
| 56.08
|
CCC1=NN2C(C(=O)NC2=S)C1=C
|
C=C1C(CC)=NN2C(=S)NC(=O)C12
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
C=C1C=NN2C(=S)NC(=O)C12
| 195.247
| 53.2337
| 0.4075
| 3
| 1
| 22
| 44.7
|
CC1C(CS(=O)(=O)C(=O)C1=C)C=O
|
C=C1C(=O)S(=O)(=O)CC(C=O)C1C
| false
|
CCC1CC(C)(C)C(C)C(C)C1C
|
C=C1CCCS(=O)(=O)C1=O
| 202.231
| 46.6518
| -0.0512
| 4
| 0
| 23
| 68.28
|
O=S1(=O)CC2(CN1)C1COC2OC1
|
O=S1(=O)CC2(CN1)C1COC2OC1
| true
|
CC1(C)CCC2(C1)C1CCC2CC1
|
O=S1(=O)CC2(CN1)C1COC2OC1
| 205.235
| 43.4045
| -1.0915
| 4
| 1
| 24
| 64.63
|
CC1OC1C=CC1N(C)CS1(=O)=O
|
CC1OC1C=CC1N(C)CS1(=O)=O
| true
|
CC1CC1CCC1C(C)CC1(C)C
|
O=S1(=O)CNC1C=CC1CO1
| 203.263
| 48.8128
| -0.0263
| 4
| 0
| 26
| 49.91
|
CCC1=NSN(C=CC)C1=NN=C
|
C=NN=c1c(CC)nsn1C=CC
| false
|
CCCC1CCC(CC)C1CCC
|
N=c1cns[nH]1
| 196.279
| 55.598
| 1.5139
| 5
| 0
| 25
| 42.54
|
CC1(C)C2=C(OCC1=NN)N=CS2
|
CC1(C)C(=NN)COc2ncsc21
| false
|
CCC1CCC2CCCC2C1(C)C
|
N=C1COc2ncsc2C1
| 197.263
| 52.2574
| 1.1278
| 5
| 1
| 24
| 60.5
|
CC12CCC1N=C1SC(=NN21)C#N
|
CC12CCC1N=C1SC(C#N)=NN12
| false
|
CCC1CC2CC3CCC3(C)C2C1
|
C1=NN2C(=NC3CCC32)S1
| 192.247
| 51.34
| 1.16298
| 5
| 0
| 21
| 51.75
|
CC1CC1COC1=C(O)SC(O)=C1
|
CC1CC1COc1cc(O)sc1O
| false
|
CC1CC(C)C(CCC2CC2C)C1
|
c1cc(OCC2CC2)cs1
| 200.259
| 50.4146
| 2.1941
| 4
| 2
| 25
| 49.69
|
OCC1(CC1C=C)C1=C(O)C=CS1
|
C=CC1CC1(CO)c1sccc1O
| false
|
CCC1CC1(CC)C1CCCC1C
|
c1csc(C2CC2)c1
| 196.271
| 53.0516
| 1.8897
| 3
| 2
| 25
| 40.46
|
CC1COC(CC=O)=CS(=O)(=O)N1
|
CC1COC(CC=O)=CS(=O)(=O)N1
| true
|
CCCC1CCC(C)CC(C)(C)C1
|
O=S1(=O)C=COCCN1
| 205.235
| 46.2335
| -0.2451
| 4
| 1
| 24
| 72.47
|
NCC1=CN(C=C)C2=C1NC(=O)S2
|
C=Cn1cc(CN)c2[nH]c(=O)sc21
| false
|
CCC1CC(CC)C2CC(C)CC12
|
O=c1[nH]c2cc[nH]c2s1
| 195.247
| 54.7141
| 0.9503
| 4
| 2
| 22
| 63.81
|
ON1C2C3CC3CC3C2C3S1(=O)=O
|
O=S1(=O)C2C3CC4CC4C(C32)N1O
| false
|
CC1C2C3CC3CC3C2C3C1(C)C
|
O=S1(=O)NC2C3CC3CC3C2C31
| 201.247
| 43.3153
| 0.044
| 3
| 1
| 24
| 57.61
|
CC1CC2CC3N1C2S(=O)(=O)C3=O
|
CC1CC2CC3C(=O)S(=O)(=O)C2N13
| false
|
CC1CC2CC3C1C2C(C)(C)C3C
|
O=C1C2CC3CCN2C3S1(=O)=O
| 201.247
| 45.5278
| -0.2498
| 4
| 0
| 24
| 54.45
|
CC(C)=CC1CC1S(=O)(=O)C=NO
|
CC(C)=CC1CC1S(=O)(=O)C=NO
| true
|
CCCC(C)(C)C1CC1CC(C)C
|
C1CC1
| 203.263
| 50.5243
| 1.1734
| 4
| 1
| 26
| 66.73
|
NC12CS(=O)(=O)NC3CC1C3C=C2
|
NC12C=CC3C(CC31)NS(=O)(=O)C2
| false
|
CC1(C)CC2CC3C2CCC3(C)C1
|
O=S1(=O)CC2C=CC3C(CC23)N1
| 200.263
| 48.3659
| -0.8086
| 3
| 2
| 25
| 72.19
|
NC=C(C=O)S(=O)(=O)C(=C)OC=C
|
C=COC(=C)S(=O)(=O)C(C=O)=CN
| false
|
CCCC(C)C(C)(C)C(CC)CC
| 203.219
| 47.6762
| 0.0315
| 5
| 1
| 22
| 86.46
|
|
CC1=C2N(N)N=C(C2=CS1)[N+]([O-])=O
|
Cc1scc2c([N+](=O)[O-])nn(N)c12
| false
|
CC(C)C1CC(C)C2C(C)CCC12
|
c1n[nH]c2cscc12
| 198.207
| 49.1518
| 1.02822
| 6
| 1
| 19
| 86.98
|
NC(=S)NC1CC2(CC1CO2)C=O
|
NC(=S)NC1CC2(C=O)CC1CO2
| false
|
CCC12CCC(C1)C(CC(C)C)C2
|
C1CC2CC1CO2
| 200.263
| 51.1801
| -0.4339
| 3
| 2
| 25
| 64.35
|
COC1=CCN=CN2C(=N)SC=C12
|
COC1=CCN=Cn2c1csc2=N
| false
|
CCC1CCCCC2C(C)CCC12
|
N=c1scc2n1C=NCC=C2
| 195.247
| 51.9067
| 0.90637
| 5
| 1
| 22
| 50.37
|
CC1CC(C1)OC1=NC(=NS1)C#N
|
CC1CC(Oc2nc(C#N)ns2)C1
| false
|
CCC1CCC(CC2CC(C)C2)C1
|
c1nsc(OC2CCC2)n1
| 195.247
| 47.438
| 1.58708
| 5
| 0
| 22
| 58.8
|
COCCC#CC(=O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(=O)C#CCCOC
| false
|
CCCCCCC(C)C(C)(C)CC
| 202.231
| 48.3928
| 0.1112
| 4
| 0
| 23
| 60.44
|
|
C=C1N2C(CC1=O)=CC1=C2SC=C1
|
C=C1C(=O)Cc2cc3ccsc3n21
| false
|
CC1CC2CC3CCCC3C2C1C
|
C=C1C(=O)Cc2cc3ccsc3n21
| 189.239
| 53.856
| 2.2987
| 3
| 0
| 20
| 22
|
CNS(=O)(=O)NC(=CC)C=NN=C
|
C=NN=CC(=CC)NS(=O)(=O)NC
| false
|
CCCCC(CC)CC(C)(C)CC
| 204.255
| 52.9132
| -0.3696
| 4
| 2
| 25
| 82.92
|
|
NC(COC1=CC(C=C)=CS1)C=C
|
C=Cc1csc(OCC(N)C=C)c1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 195.287
| 58.0774
| 2.2832
| 3
| 1
| 26
| 35.25
|
CCC1NC2C1CC1=C2SC(=N)N1
|
CCC1NC2c3sc(=N)[nH]c3CC12
| false
|
CCC1CC2C3CC(C)CC3CC12
|
N=c1[nH]c2c(s1)C1NCC1C2
| 195.291
| 51.6741
| 1.15087
| 3
| 3
| 26
| 51.67
|
O=S1(=O)N=CN2C=CCC12CC#C
|
C#CCC12CC=CN1C=NS2(=O)=O
| false
|
CCCC12CCCC1CCC2(C)C
|
O=S1(=O)N=CN2C=CCC21
| 196.231
| 49.1888
| 0.2971
| 3
| 0
| 21
| 49.74
|
CNC1=CC2=NC(C#N)C(=N)N2S1
|
CNC1=CC2=NC(C#N)C(=N)N2S1
| true
|
CCC1CC2CC(CC)C(C)C2C1
|
N=C1CN=C2C=CSN12
| 193.235
| 51.1354
| 0.29255
| 5
| 2
| 20
| 75.27
|
CN(N=C)C1=NC(=N)C=CC=C1Cl
|
C=NN(C)c1nc(=N)cccc1Cl
| false
|
CCC(C)C1CC(C)CCCC1C
|
N=c1cccccn1
| 196.641
| 53.0537
| 1.26627
| 4
| 1
| 22
| 52.34
|
CC1=NC2=C(S1)C=CC(=O)NOC2
|
Cc1nc2c(s1)C=CC(=O)NOC2
| false
|
CC1CCCC2CC(C)CC2CC1
|
O=C1C=Cc2scnc2CON1
| 196.231
| 48.8167
| 1.02612
| 4
| 1
| 21
| 51.22
|
CN1C2CC3CC2N3C2=C1C=CS2
|
CN1c2ccsc2N2C3CC1C2C3
| false
|
CC1C2CCCC2C2C3CC1C2C3
|
c1cc2c(s1)N1C3CC(N2)C1C3
| 192.287
| 55.799
| 1.9175
| 3
| 0
| 25
| 6.48
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.