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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNS(=O)(=O)C1=CC(C)C(O)C1
|
CCNS(=O)(=O)C1=CC(C)C(O)C1
| true
|
CCCC(C)(C)C1CC(C)C(C)C1
|
C1=CCCC1
| 205.279
| 50.4673
| 0.2103
| 3
| 2
| 28
| 66.4
|
COC1=NC2=C(O1)C1=C(N2)SC=N1
|
COc1nc2[nH]c3scnc3c2o1
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1nc2[nH]c3scnc3c2o1
| 195.203
| 48.0897
| 1.7742
| 5
| 1
| 18
| 63.94
|
CC1=C(N)C2=C(S1)C1CC2(CN)O1
|
Cc1sc2c(c1N)C1(CN)CC2O1
| false
|
CCC12CC(C1)C1CC(C)C(C)C12
|
c1cc2c(s1)C1CC2O1
| 196.275
| 52.6438
| 1.26772
| 4
| 2
| 25
| 61.27
|
NS(=O)(=O)NCC(C=O)=CCC=C
|
C=CCC=C(C=O)CNS(N)(=O)=O
| false
|
CCCCC(CC)CCC(C)(C)C
| 204.251
| 50.0709
| -0.5191
| 3
| 2
| 25
| 89.26
|
|
CON1C(=O)SC2=C1C(C)=NNC2
|
COn1c2c(sc1=O)CNN=C2C
| false
|
CCC1C(C)CC2CCCC(C)C21
|
O=c1[nH]c2c(s1)CNN=C2
| 199.235
| 50.1337
| -0.2046
| 6
| 1
| 22
| 55.62
|
O=C1NN=CC11CC1C1=NSC=C1
|
O=C1NN=CC12CC2c1ccsn1
| false
|
CC1CCCC12CC2C1CCCC1
|
O=C1NN=CC12CC2c1ccsn1
| 193.231
| 48.5397
| 0.7324
| 4
| 1
| 20
| 54.35
|
OCC1=CS(=O)(=O)NC1C#CC=O
|
O=CC#CC1NS(=O)(=O)C=C1CO
| false
|
CCCCC1CC(C)(C)CC1CC
|
O=S1(=O)C=CCN1
| 201.203
| 44.8523
| -1.6335
| 4
| 2
| 20
| 83.47
|
CC1(N=CNC=O)C2NC(=S)NC12
|
CC1(N=CNC=O)C2NC(=S)NC21
| false
|
CCCCCC1(C)C2CC(C)CC21
|
S=C1NC2CC2N1
| 198.251
| 52.5421
| -1.2521
| 3
| 3
| 23
| 65.52
|
CNC1C2C1S(=O)(=O)C1C=CCN21
|
CNC1C2C1S(=O)(=O)C1C=CCN21
| true
|
CCC1C2C3CCCC3C(C)(C)C12
|
O=S1(=O)C2CC2N2CC=CC21
| 200.263
| 48.9775
| -1.0485
| 4
| 1
| 25
| 49.41
|
CCON1C(=N)C2CCC2S1(=O)=O
|
CCON1C(=N)C2CCC2S1(=O)=O
| true
|
CCCC1C(C)C2CCC2C1(C)C
|
N=C1NS(=O)(=O)C2CCC12
| 204.251
| 46.6235
| 0.33917
| 4
| 1
| 25
| 70.46
|
CC1C(N)=C(C#N)C2=C1C(=N)SN2
|
CC1C(N)=C(C#N)c2[nH]sc(=N)c21
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
N=c1s[nH]c2c1CC=C2
| 192.247
| 49.6598
| 0.86615
| 4
| 3
| 21
| 89.45
|
CC(CO)C(C=C)C1=CSC=C1C
|
C=CC(c1cscc1C)C(C)CO
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1ccsc1
| 196.315
| 58.2438
| 2.95452
| 2
| 1
| 29
| 20.23
|
CCC(NC1=CS(=O)(=O)C=C1)C#N
|
CCC(C#N)NC1=CS(=O)(=O)C=C1
| false
|
CCC(CC)CC1CCC(C)(C)C1
|
O=S1(=O)C=CC=C1
| 198.247
| 48.9705
| 0.66168
| 4
| 1
| 23
| 69.96
|
CC1CC(O)C2=CSC=C2C1=CO
|
CC1CC(O)c2cscc2C1=CO
| false
|
CCC1C(C)CC(C)C2CCCC12
|
C=C1CCCc2cscc21
| 196.271
| 53.6656
| 2.7202
| 3
| 2
| 25
| 40.46
|
CNS(=O)(=O)CC1(C)C=COC=C1
|
CNS(=O)(=O)CC1(C)C=COC=C1
| true
|
CCC(C)(C)CC1(C)CCCCC1
|
C1=COC=CC1
| 203.263
| 50.3185
| 0.5995
| 3
| 1
| 26
| 55.4
|
CC12NC3C1C=NNCC2S3(=O)=O
|
CC12NC3C1C=NNCC2S3(=O)=O
| true
|
CC1(C)C2CC3(C)C2CCCCC13
|
O=S1(=O)C2CNN=CC3C2NC31
| 201.251
| 48.0212
| -1.3234
| 5
| 2
| 24
| 70.56
|
OCC(=C)C1C2CCOC2S1(=O)=O
|
C=C(CO)C1C2CCOC2S1(=O)=O
| false
|
CCC(C)C1C2CCCC2C1(C)C
|
O=S1(=O)CC2CCOC21
| 204.247
| 46.7806
| -0.3055
| 4
| 1
| 25
| 63.6
|
CC1=CC2=C(OC1)SC(NC=O)=N2
|
CC1=Cc2nc(NC=O)sc2OC1
| false
|
CCCC1CC2CCC(C)CC2C1
|
C1=Cc2ncsc2OC1
| 196.231
| 50.9467
| 1.5071
| 4
| 1
| 21
| 51.22
|
CC#CC(=O)N1CCCN(O)C1=S
|
CC#CC(=O)N1CCCN(O)C1=S
| true
|
CCCC(C)C1CCCC(C)C1C
|
S=C1NCCCN1
| 198.247
| 50.8705
| 0.2181
| 3
| 1
| 23
| 43.78
|
C=C1N=CNC1CS(=O)(=O)NC=N
|
C=C1N=CNC1CS(=O)(=O)NC=N
| true
|
CCCC(C)(C)CC1CCCC1C
|
C=C1CNC=N1
| 202.239
| 50.2619
| -0.97333
| 5
| 3
| 23
| 94.41
|
CC12CC1NN(C(=C)O2)S(N)(=O)=O
|
C=C1OC2(C)CC2NN1S(N)(=O)=O
| false
|
CC1CC2(C)CC2CC1C(C)(C)C
|
C=C1NNC2CC2O1
| 205.239
| 45.1169
| -0.9711
| 4
| 2
| 24
| 84.66
|
CN=CC1=CNNS(=O)(=O)CC1O
|
CN=CC1=CNNS(=O)(=O)CC1O
| true
|
CCCC1CCCC(C)(C)CC1C
|
O=S1(=O)CCC=CNN1
| 205.239
| 48.564
| -1.6306
| 5
| 3
| 24
| 90.79
|
OCC1(CC=CC1)C1=CC(Cl)=CS1
|
OCC1(c2cc(Cl)cs2)CC=CC1
| false
|
CCC1(C2CCC(C)C2)CCCC1
|
C1=CCC(c2cccs2)C1
| 214.717
| 56.4668
| 2.9816
| 2
| 1
| 24
| 20.23
|
CC1=CC2CC1C1C(N)S(=O)(=O)N21
|
CC1=CC2CC1C1C(N)S(=O)(=O)N21
| true
|
CC1CC2CC1C1C(C)C(C)(C)C21
|
O=S1(=O)CC2C3C=CC(C3)N21
| 200.263
| 48.1742
| -0.3664
| 3
| 1
| 25
| 63.4
|
COC1C(=CC(C)C)C=CS1(=O)=O
|
COC1C(=CC(C)C)C=CS1(=O)=O
| true
|
CCC1C(CC(C)C)CCC1(C)C
|
C=C1C=CS(=O)(=O)C1
| 202.275
| 51.7778
| 1.4834
| 3
| 0
| 27
| 43.37
|
CCC1CN(CC1=CC#C)C(N)=S
|
C#CC=C1CN(C(N)=S)CC1CC
| false
|
CCCC1CC(C(C)C)CC1CC
|
C=C1CCNC1
| 194.303
| 59.0554
| 1.1314
| 1
| 1
| 27
| 29.26
|
C=CC1CC2=C(C3NC13)C(=N)SN2
|
C=CC1Cc2[nH]sc(=N)c2C2NC12
| false
|
CCC1CC2CCC(C)C2C2CC12
|
N=c1s[nH]c2c1C1NC1CC2
| 193.275
| 51.5801
| 0.92687
| 3
| 3
| 24
| 61.58
|
O=CC1C2CC(=O)C3C(N13)S2(=O)=O
|
O=CC1C2CC(=O)C3C(N13)S2(=O)=O
| true
|
CCC1C2C3C(C)CC1C(C)(C)C32
|
O=C1CC2CN3C1C3S2(=O)=O
| 201.203
| 41.5988
| -1.666
| 5
| 0
| 20
| 71.29
|
CCNC(=O)ON1C=CC(Cl)=C1O
|
CCNC(=O)On1ccc(Cl)c1O
| false
|
CCCC(C)CC1CCC(C)C1C
|
c1cc[nH]c1
| 204.613
| 46.7595
| 1.0052
| 4
| 2
| 22
| 63.49
|
CN1CC11CON=C(NO)S1(=O)=O
|
CN1CC12CON=C(NO)S2(=O)=O
| false
|
CCC1CCCC2(CC2C)C1(C)C
|
O=S1(=O)C=NOCC12CN2
| 207.211
| 42.59
| -1.6771
| 7
| 2
| 22
| 91
|
CCC1=C(Cl)C(C)=C(S1)C=CC=C
|
C=CC=Cc1sc(CC)c(Cl)c1C
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1ccsc1
| 212.745
| 62.675
| 4.47152
| 1
| 0
| 26
| 0
|
OC(=O)C1CC2C3CC2S(=O)(=O)C13
|
O=C(O)C1CC2C3CC2S(=O)(=O)C13
| false
|
CC(C)C1CC2C3CC2C(C)(C)C13
|
O=S1(=O)C2CCC3C2CC31
| 202.231
| 43.8356
| -0.1074
| 3
| 1
| 23
| 71.44
|
CN(C1CC1N)C(=S)NC1(C)CC1
|
CN(C(=S)NC1(C)CC1)C1CC1N
| false
|
CC(CC1(C)CC1)C(C)C1CC1C
|
S=C(NC1CC1)NC1CC1
| 199.323
| 57.5161
| 0.4448
| 2
| 2
| 30
| 41.29
|
CCC(C)=C(C#N)C1=NC(=N)SN1
|
CCC(C)=C(C#N)c1nc(=N)s[nH]1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
N=c1nc[nH]s1
| 194.263
| 50.8174
| 1.65775
| 4
| 2
| 23
| 76.32
|
CC1ONS(=O)(=O)C(C)N(C)C1C
|
CC1ONS(=O)(=O)C(C)N(C)C1C
| true
|
CC1CCC(C)(C)C(C)C(C)C1C
|
O=S1(=O)CNCCON1
| 208.283
| 49.2895
| -0.0942
| 4
| 1
| 29
| 58.64
|
NS(=O)(=O)C1CCNC(=O)CC1=C
|
C=C1CC(=O)NCCC1S(N)(=O)=O
| false
|
CC1CCCC(C(C)(C)C)C(C)C1
|
C=C1CCCNC(=O)C1
| 204.251
| 48.2789
| -0.8903
| 3
| 2
| 25
| 89.26
|
C=CC1=NC2=C(NSC2=O)S1(=O)=O
|
C=CC1=Nc2c([nH]sc2=O)S1(=O)=O
| false
|
CCC1CC2C(C)CCC2C1(C)C
|
O=c1s[nH]c2c1N=CS2(=O)=O
| 216.243
| 49.4175
| 0.4397
| 5
| 1
| 17
| 79.36
|
O=CCC1=NSN(C2CNC2)C1=O
|
O=CCc1nsn(C2CNC2)c1=O
| false
|
CCCC1CCC(C2CCC2)C1C
|
O=c1cnsn1C1CNC1
| 199.235
| 48.0487
| -0.8095
| 6
| 1
| 22
| 63.99
|
CCC1=CCC=C1S(=O)(=O)C#CC
|
CC#CS(=O)(=O)C1=CCC=C1CC
| false
|
CCCC(C)(C)C1CCCC1CC
|
C1=CCC=C1
| 196.271
| 53.4438
| 2.006
| 2
| 0
| 25
| 34.14
|
CCC1=C(Cl)C2=C(O1)C(=C)CC=C2
|
C=C1CC=Cc2c1oc(CC)c2Cl
| false
|
CCC1CC2C(C)CCCC2C1C
|
C=C1CC=Cc2ccoc21
| 194.661
| 55.781
| 3.9255
| 1
| 0
| 24
| 13.14
|
CC(C=C)(C#N)N1CCONC1=S
|
C=CC(C)(C#N)N1CCONC1=S
| false
|
CCC(C)(CC)C1CCCCC1C
|
S=C1NCCON1
| 197.263
| 52.6067
| 0.57638
| 3
| 1
| 24
| 48.29
|
OS(=O)(=O)C1(CC1)C1C2CC1OC2
|
O=S(=O)(O)C1(C2C3COC2C3)CC1
| false
|
CC(C)(C)C1(C2C3CCC2C3)CC1
|
C1CC1C1C2COC1C2
| 204.247
| 44.8506
| 0.4417
| 3
| 1
| 25
| 63.6
|
NC1=C(O)N=NC2=NSC(C#C)=C12
|
C#Cc1snc2nnc(O)c(N)c12
| false
|
CCC1CCC2CCC(C)C(C)C12
|
c1cc2csnc2nn1
| 192.203
| 49.2222
| 0.3554
| 6
| 2
| 17
| 84.92
|
O=CCC1CCC2NC1CS2(=O)=O
|
O=CCC1CCC2NC1CS2(=O)=O
| true
|
CCCC1CCC2CC1CC2(C)C
|
O=S1(=O)CC2CCCC1N2
| 203.263
| 47.9035
| -0.3019
| 4
| 1
| 26
| 63.24
|
CCNCC1=CCNC2=C1N=NS2
|
CCNCC1=CCNc2snnc21
| false
|
CCCCC1CCCC2CCCC12
|
C1=Cc2nnsc2NC1
| 196.279
| 54.9194
| 0.9565
| 5
| 2
| 25
| 49.84
|
C=C1CC(=O)NC(=N1)C1=NSN=C1
|
C=C1CC(=O)NC(c2cnsn2)=N1
| false
|
CC1CC(C)CC(C2CCCC2)C1
|
C=C1CC(=O)NC(c2cnsn2)=N1
| 194.219
| 48.3457
| 0.3183
| 5
| 1
| 19
| 67.24
|
COC1=NN=C(S1)C(C)CC(C)=O
|
COc1nnc(C(C)CC(C)=O)s1
| false
|
CCC1CCC(C(C)CC(C)C)C1
|
c1nncs1
| 200.263
| 50.174
| 1.6293
| 5
| 0
| 25
| 52.08
|
CN1C2CN(C2)CC1CS(C)(=O)=O
|
CN1C2CN(C2)CC1CS(C)(=O)=O
| true
|
CC1C2CC(C2)CC1CC(C)(C)C
|
C1CN2CC(C2)N1
| 204.295
| 51.4898
| -0.9708
| 4
| 0
| 29
| 40.62
|
CC1NS(=O)(=O)C2=C1CN=C2NN
|
CC1NS(=O)(=O)C2=C1CN=C2NN
| true
|
CCC1CCC2C(C)CC(C)(C)C12
|
O=S1(=O)NCC2=C1C=NC2
| 202.239
| 48.1686
| -1.5626
| 5
| 3
| 23
| 96.58
|
CCC1=CSN(CC(=O)NN)C1=N
|
CCc1csn(CC(=O)NN)c1=N
| false
|
CCC(C)CC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 200.267
| 49.8718
| -0.41863
| 5
| 3
| 25
| 83.9
|
CCCNN1C(=S)NOCC1=CC
|
CC=C1CONC(=S)N1NCCC
| false
|
CCCCC1C(C)CCCC1CC
|
C=C1CONC(=S)N1
| 201.295
| 55.5754
| 0.9265
| 3
| 2
| 28
| 36.53
|
CC1=CN(NC(=O)C1C#N)C(N)=S
|
CC1=CN(C(N)=S)NC(=O)C1C#N
| false
|
CCC1C(C)CC(C(C)C)CC1C
|
O=C1CC=CNN1
| 196.235
| 49.6271
| -0.37962
| 3
| 2
| 21
| 82.15
|
CC1C=CC2=C1C1=C(O)SC=C1C2
|
CC1C=CC2=C1c1c(csc1O)C2
| false
|
CC1CCC2CC3CCC(C)C3C12
|
C1=CC2=C(C1)c1cscc1C2
| 190.267
| 54.9118
| 2.9693
| 2
| 1
| 23
| 20.23
|
NC1CC(=C)CCCC2=CSC1=N2
|
C=C1CCCc2csc(n2)C(N)C1
| false
|
CC1CCCC2CCC(C2)C(C)C1
|
C=C1CCCc2csc(n2)CC1
| 194.303
| 55.7374
| 2.4255
| 3
| 1
| 27
| 38.91
|
CC(=NN=C)C1=CCNS(=O)(=O)C1
|
C=NN=C(C)C1=CCNS(=O)(=O)C1
| false
|
CCCC(C)C1CCCC(C)(C)C1
|
O=S1(=O)CC=CCN1
| 201.251
| 52.5305
| -0.0777
| 4
| 1
| 24
| 70.89
|
CC(OCC#C)C1=CCS(=O)(=O)C1
|
C#CCOC(C)C1=CCS(=O)(=O)C1
| false
|
CCCCC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=CC1
| 200.259
| 50.9838
| 0.3795
| 3
| 0
| 25
| 43.37
|
NC(C=C)C#CC1=CC(Cl)=C(O)N1
|
C=CC(N)C#Cc1cc(Cl)c(O)[nH]1
| false
|
CCC(C)CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 196.637
| 52.5179
| 1.2385
| 2
| 3
| 22
| 62.04
|
CC(CC=C)(C1(C)CN1)S(O)(=O)=O
|
C=CCC(C)(C1(C)CN1)S(=O)(=O)O
| false
|
CCCC(C)(C(C)(C)C)C1(C)CC1
|
C1CN1
| 205.279
| 51.1753
| 0.5709
| 3
| 2
| 28
| 76.31
|
NCCC1=NS(=O)(=O)COC(=O)N1
|
NCCC1=NS(=O)(=O)COC(=O)N1
| true
|
CCCC1CC(C)CCC(C)(C)C1
|
O=C1NC=NS(=O)(=O)CO1
| 207.211
| 44.5099
| -1.2392
| 5
| 2
| 22
| 110.85
|
CC1CC1(CO)N1C=NCS1(=O)=O
|
CC1CC1(CO)N1C=NCS1(=O)=O
| true
|
CCC1(C2CCCC2(C)C)CC1C
|
O=S1(=O)CN=CN1C1CC1
| 204.251
| 47.7156
| -0.6115
| 4
| 1
| 25
| 69.97
|
N=C1NN2C(C=C1)C2S(=O)(=O)C=O
|
N=C1C=CC2C(S(=O)(=O)C=O)N2N1
| false
|
CCC(C)(C)C1C2CCC(C)CC21
|
N=C1C=CC2CN2N1
| 201.207
| 45.0877
| -1.34663
| 5
| 2
| 20
| 90.1
|
OCC1(O)COC=C1C1=NC=CS1
|
OCC1(O)COC=C1c1nccs1
| false
|
CCC1(C)CCCC1C1CCCC1
|
C1=C(c2nccs2)CCO1
| 199.231
| 48.0786
| 0.2376
| 5
| 2
| 22
| 62.58
|
CC12CN1NC=CC1=C2SN=C1N
|
CC12CN1NC=Cc1c(N)nsc12
| false
|
CC1CCC2C1CCCC1CC12C
|
C1=Cc2cnsc2C2CN2N1
| 194.263
| 52.7541
| 0.745
| 5
| 2
| 23
| 53.95
|
CC1=CC2=C(S1)C1=C(CC2)ON=C1
|
Cc1cc2c(s1)-c1cnoc1CC2
| false
|
CC1CC2CCC3CCCC3C2C1
|
c1cc2c(s1)-c1cnoc1CC2
| 191.255
| 51.961
| 2.81012
| 3
| 0
| 22
| 26.03
|
CCC(=CC1=NOC=C1Cl)C(C)=O
|
CCC(=Cc1nocc1Cl)C(C)=O
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1cnoc1
| 199.637
| 50.462
| 2.7104
| 3
| 0
| 23
| 43.1
|
COC(=C)C1CN2C1=CSC2=NO
|
C=C(OC)C1Cn2c1csc2=NO
| false
|
CCC(C)C1CC2C(CC)CCC12
|
N=c1scc2n1CC2
| 198.247
| 48.5485
| 1.0968
| 5
| 1
| 23
| 46.75
|
C=C1OC2=C(C=C1)C1=C(CNC1)S2
|
C=C1C=Cc2c(sc3c2CNC3)O1
| false
|
CC1CCC2C(C1)CC1CCCC12
|
C=C1C=Cc2c(sc3c2CNC3)O1
| 191.255
| 53.6647
| 2.2706
| 3
| 1
| 22
| 21.26
|
CC1OCC=C2OS(=O)(=O)CCC12
|
CC1OCC=C2OS(=O)(=O)CCC21
| false
|
CC1CCCC2CC(C)(C)CCC12
|
O=S1(=O)CCC2COCC=C2O1
| 204.247
| 46.4758
| 0.6553
| 4
| 0
| 25
| 52.6
|
OCC1=NC2=C(S1)C=CN(N2)C=N
|
N=CN1C=Cc2sc(CO)nc2N1
| false
|
CCC1CCC2CC(CC)CC2C1
|
C1=Cc2scnc2NN1
| 196.235
| 51.3162
| 0.85567
| 5
| 3
| 21
| 72.24
|
OCC1C=CC=C1N1SC=CC1=O
|
O=c1ccsn1C1=CC=CC1CO
| false
|
CCC1CCCC1C1CCCC1C
|
O=c1ccsn1C1=CC=CC1
| 195.243
| 52.5678
| 0.929
| 4
| 1
| 22
| 42.23
|
CCNC1=CNC(C#CCO)=C1Cl
|
CCNc1c[nH]c(C#CCO)c1Cl
| false
|
CCCCC1CCC(CCC)C1C
|
c1cc[nH]c1
| 198.653
| 53.9302
| 1.4437
| 2
| 3
| 24
| 48.05
|
N=C1NC=C(NCC#CCC=O)S1
|
N=c1[nH]cc(NCC#CCC=O)s1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 195.247
| 51.4711
| 0.55997
| 4
| 3
| 22
| 68.74
|
O=S1(=O)CC23COC1C(O2)=CC=C3
|
O=S1(=O)CC23C=CC=C(O2)C1OC3
| false
|
CC1(C)CC23CCCC(C2)C1CC3
|
O=S1(=O)CC23C=CC=C(O2)C1OC3
| 200.215
| 44.5658
| -0.0198
| 4
| 0
| 21
| 52.6
|
CC=C1OC(=O)CC2=C1C(C)=CS2
|
CC=C1OC(=O)Cc2scc(C)c21
| false
|
CCC1CC(C)CC2CCC(C)C12
|
C=C1OC(=O)Cc2sccc21
| 194.255
| 52.503
| 2.51662
| 3
| 0
| 23
| 26.3
|
CC(C)=CN=CNC1=NSC(C)=C1
|
CC(C)=CN=CNc1cc(C)sn1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1cnsc1
| 195.291
| 58.3967
| 2.81542
| 3
| 1
| 26
| 37.28
|
OC(C=CC#CS(=O)(=O)C=O)C#C
|
C#CC(O)C=CC#CS(=O)(=O)C=O
| false
|
CCC(C)CCCCC(C)(C)CC
| 198.199
| 47.4261
| -0.8974
| 4
| 1
| 19
| 71.44
|
|
ON1C2C=CCS(=O)(=O)C2=CC1=N
|
N=C1C=C2C(C=CCS2(=O)=O)N1O
| false
|
CC1CC2C(CCCC2(C)C)C1C
|
N=C1C=C2C(C=CCS2(=O)=O)N1
| 200.219
| 46.15
| -0.09443
| 4
| 2
| 21
| 81.46
|
CC(O)C(N)CC1=C(N)SN=C1N
|
CC(O)C(N)Cc1c(N)nsc1N
| false
|
CC(C)C(C)CC1C(C)CCC1C
|
c1cnsc1
| 202.283
| 54.299
| -0.4419
| 6
| 4
| 27
| 111.18
|
CC1CS(=O)(=O)C2NC2CNN=C1
|
CC1C=NNCC2NC2S(=O)(=O)C1
| false
|
CC1CCCCC2CC2C(C)(C)C1
|
O=S1(=O)CCC=NNCC2NC21
| 203.267
| 50.1572
| -1.0758
| 5
| 2
| 26
| 80.47
|
OCCCC(=CS(=O)(=O)C=C)C#C
|
C#CC(=CS(=O)(=O)C=C)CCCO
| false
|
CCCCC(CC)CC(C)(C)CC
| 200.259
| 52.3526
| 0.8343
| 3
| 1
| 25
| 54.37
|
|
C=C1N=CNC(=S)NC2=CCOC12
|
C=C1N=CNC(=S)NC2=CCOC12
| true
|
CC1CCCC(C)C2CCCC2C1
|
C=C1N=CNC(=S)NC2=CCOC12
| 195.247
| 54.3244
| 0.2888
| 3
| 2
| 22
| 45.65
|
CN=CNC(=O)C1=C(C)SN=C1C
|
CN=CNC(=O)c1c(C)nsc1C
| false
|
CCCCC(C)C1C(C)CCC1C
|
c1cnsc1
| 197.263
| 53.4702
| 1.14784
| 4
| 1
| 24
| 54.35
|
COCC1CCNC(=S)NCC=C1
|
COCC1C=CCNC(=S)NCC1
| false
|
CCCC1CCCCC(C)CCC1
|
S=C1NCC=CCCCN1
| 200.307
| 57.7264
| 0.673
| 2
| 2
| 29
| 33.29
|
CN1NC2=C(OC(=O)C1=N)C=CS2
|
CN1Nc2sccc2OC(=O)C1=N
| false
|
CC1CC2CCCC2CC(C)C1C
|
N=C1NNc2sccc2OC1=O
| 197.219
| 49.0664
| 0.90307
| 5
| 2
| 20
| 65.42
|
CCNC1=C(Cl)C=C2NSC(=N)N12
|
CCNc1c(Cl)cc2[nH]sc(=N)n12
| false
|
CCCC1C(C)CC2CCC(C)C21
|
N=c1s[nH]c2cccn12
| 216.697
| 54.6531
| 1.89357
| 4
| 3
| 22
| 56.08
|
O=C1CC23CC2NC(=S)NN=C3O1
|
O=C1CC23CC2NC(=S)NN=C3O1
| true
|
CC1CCC2CC(C)CC23CC3C1
|
O=C1CC23CC2NC(=S)NN=C3O1
| 197.219
| 47.8514
| -0.5168
| 4
| 2
| 20
| 62.72
|
C=CCN(OCC1=CSC=C1)C=O
|
C=CCN(C=O)OCc1ccsc1
| false
|
CCCC(CC)CCC1CCCC1
|
c1ccsc1
| 197.259
| 52.075
| 1.8241
| 3
| 0
| 24
| 29.54
|
NC(=S)NC1=COCCNCCO1
|
NC(=S)NC1=COCCNCCO1
| true
|
CC(C)CC1CCCCCCCC1
|
C1=COCCNCCO1
| 203.267
| 52.7778
| -0.7451
| 4
| 3
| 26
| 68.54
|
CC(N)CC1=CC(Cl)=CC(C=C)=N1
|
C=Cc1cc(Cl)cc(CC(C)N)n1
| false
|
CCC1CC(C)CC(CC(C)C)C1
|
c1ccncc1
| 196.681
| 56.6914
| 2.2677
| 2
| 1
| 26
| 38.91
|
CC=CNC(=S)NN=CC1CCC1
|
CC=CNC(=S)NN=CC1CCC1
| true
|
CCCCC(C)CCCC1CCC1
|
C1CCC1
| 197.307
| 59.5164
| 1.77
| 2
| 2
| 28
| 36.42
|
CC=C1C=CC=NC2=C1SC=C2Cl
|
CC=C1C=CC=Nc2c(Cl)csc21
| false
|
CCC1CCCCC2C(C)CCC12
|
C=C1C=CC=Nc2ccsc21
| 209.701
| 60.272
| 4.0769
| 2
| 0
| 21
| 12.36
|
CCN1C=NS(=O)(=O)NC=C1OC
|
CCN1C=NS(=O)(=O)NC=C1OC
| true
|
CCC1CCC(C)(C)CCC1CC
|
O=S1(=O)N=CNC=CN1
| 205.239
| 48.0195
| -0.3701
| 4
| 1
| 24
| 71
|
CC1CN1S(=O)(=O)C1CC(C)C1=O
|
CC1CC(S(=O)(=O)N2CC2C)C1=O
| false
|
CC1CC(C(C)(C)C2CC2C)C1C
|
O=C1CCC1S(=O)(=O)N1CC1
| 203.263
| 47.6638
| -0.0022
| 3
| 0
| 26
| 54.22
|
OCCC1OS(=O)(=O)NC1=NN=C
|
C=NN=C1NS(=O)(=O)OC1CCO
| false
|
CCCC1CC(C)(C)CC1CCC
|
N=C1COS(=O)(=O)N1
| 207.211
| 45.6153
| -1.3839
| 6
| 2
| 22
| 100.35
|
CS(=O)(=O)NC(=N)NC1COC=C1
|
CS(=O)(=O)NC(=N)NC1C=COC1
| false
|
CC(CC1CCCC1)CC(C)(C)C
|
C1=COCC1
| 205.239
| 47.7219
| -1.02753
| 4
| 3
| 24
| 91.28
|
CCN1C2=CC=CC2ON(C)C1=S
|
CCN1C(=S)N(C)OC2C=CC=C21
| false
|
CCC1C(C)C(C)CC2CCCC21
|
S=C1NOC2C=CC=C2N1
| 196.275
| 54.837
| 1.2925
| 2
| 0
| 25
| 15.71
|
CC1(N)CC(O)(C#C)C2=C1SN=N2
|
C#CC1(O)CC(C)(N)c2snnc21
| false
|
CCC1(C)CC(C)(C)C2CCCC21
|
C1Cc2nnsc2C1
| 195.247
| 48.7952
| -0.0635
| 5
| 2
| 22
| 72.03
|
CC(=O)N(C=N)C1=NC=C(S1)C#C
|
C#Cc1cnc(N(C=N)C(C)=O)s1
| false
|
CCC1CCC(C(CC)C(C)C)C1
|
c1cscn1
| 193.231
| 51.9927
| 1.08437
| 4
| 1
| 20
| 57.05
|
CN1CCC2=NOS(=O)(=O)C(=C)N12
|
C=C1N2C(=NOS1(=O)=O)CCN2C
| false
|
CC1CCC2CCC(C)(C)C(C)C12
|
C=C1N2NCCC2=NOS1(=O)=O
| 203.223
| 45.6658
| -0.3164
| 6
| 0
| 22
| 62.21
|
CNC1COC1(C=C)S(=O)(=O)OC
|
C=CC1(S(=O)(=O)OC)OCC1NC
| false
|
CCC1CCC1(CC)C(C)(C)CC
|
C1COC1
| 207.251
| 47.6565
| -0.5369
| 5
| 1
| 26
| 64.63
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.