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=CCC2=C1C(=N)N(CC#N)S2
|
CC1=CCc2sn(CC#N)c(=N)c21
| false
|
CCCC1CC2CCC(C)C2C1C
|
N=c1[nH]sc2c1C=CC2
| 191.259
| 51.1317
| 1.51205
| 4
| 1
| 22
| 52.57
|
ONS(=O)(=O)C1=CC2=CC=CC2O1
|
O=S(=O)(NO)C1=CC2=CC=CC2O1
| false
|
CCC(C)(C)C1CC2CCCC2C1
|
C1=CC2OC=CC2=C1
| 201.203
| 44.021
| 0.0314
| 4
| 2
| 20
| 75.63
|
NCCC1=C(Cl)C2=C(O1)C=NN2O
|
NCCc1oc2cnn(O)c2c1Cl
| false
|
CCCC1CC2CCC(C)C2C1C
|
c1cc2[nH]ncc2o1
| 201.613
| 46.9519
| 1.0212
| 5
| 2
| 21
| 77.21
|
CC1=CC2=C(N(O)C1=O)C(O)=CS2
|
Cc1cc2scc(O)c2n(O)c1=O
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
O=c1ccc2sccc2[nH]1
| 197.215
| 49.6713
| 1.31432
| 5
| 2
| 20
| 62.46
|
CNC1=CSC2=C1CC1=NOC=C21
|
CNc1csc2c1Cc1nocc1-2
| false
|
CCC1CCC2C3CCCC3CC12
|
c1cc2c(s1)-c1conc1C2
| 192.243
| 52.1687
| 2.349
| 4
| 1
| 21
| 38.06
|
CC=CC1=CSN2CC(CO)N=C12
|
CC=CC1=CSN2CC(CO)N=C12
| true
|
CCCC1CCC2CC(CC)CC12
|
C1=CC2=NCCN2S1
| 196.275
| 55.5028
| 1.1832
| 4
| 1
| 25
| 35.83
|
OCC1=CC(=O)N2N1CCNC2=S
|
O=c1cc(CO)n2n1C(=S)NCC2
| false
|
CCC1CC(C)C2C(C)CCCC12
|
O=c1ccn2n1C(=S)NCC2
| 199.235
| 50.6135
| -1.1217
| 5
| 2
| 22
| 59.19
|
ON1C2=CCCCC2=CNS1(=O)=O
|
O=S1(=O)NC=C2CCCC=C2N1O
| false
|
CC1C2CCCCC2CCC1(C)C
|
O=S1(=O)NC=C2CCCC=C2N1
| 202.235
| 45.698
| 0.4773
| 3
| 2
| 23
| 69.64
|
NN=CCOC1=CSC(=N1)N1CC1
|
NN=CCOc1csc(N2CC2)n1
| false
|
CCCCCC1CCC(C2CC2)C1
|
c1csc(N2CC2)n1
| 198.251
| 52.5014
| 0.2864
| 6
| 1
| 23
| 63.51
|
CCC1=C(Cl)C2=C(NC(=O)N2N)N1
|
CCc1[nH]c2[nH]c(=O)n(N)c2c1Cl
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
O=c1[nH]c2cc[nH]c2[nH]1
| 200.629
| 51.4478
| 0.5873
| 3
| 3
| 22
| 79.6
|
N#CC1CC=CCN2SC=NC2=N1
|
N#CC1CC=CCN2SC=NC2=N1
| true
|
CCC1CCCCC2CCCC2C1
|
C1=CCN2SC=NC2=NCC1
| 192.247
| 53.382
| 1.18658
| 5
| 0
| 21
| 51.75
|
CCC(C)(C)N(OC)C(=S)N(C)O
|
CCC(C)(C)N(OC)C(=S)N(C)O
| true
|
CCC(C(C)C(C)C)C(C)(C)CC
| 206.311
| 55.3655
| 1.6443
| 3
| 1
| 31
| 35.94
|
|
NS(=O)(=O)C=CC(C#C)C#CC=O
|
C#CC(C#CC=O)C=CS(N)(=O)=O
| false
|
CCCCC(CC)CCC(C)(C)C
| 197.215
| 48.4102
| -0.7597
| 3
| 1
| 20
| 77.23
|
|
C1C2CN1CC(OC1=CC=CS1)=C2
|
C1=C(Oc2cccs2)CN2CC1C2
| false
|
C1CCC(CC2CC3CC(C2)C3)C1
|
C1=C(Oc2cccs2)CN2CC1C2
| 193.271
| 52.96
| 1.9562
| 3
| 0
| 24
| 12.47
|
CC1NCC1(C)N=C1SNC=C1C
|
Cc1c[nH]sc1=NC1(C)CNC1C
| false
|
CC1CCCC1CC1(C)CCC1C
|
c1cc(=NC2CNC2)s[nH]1
| 197.307
| 54.8394
| 1.03572
| 3
| 2
| 28
| 40.18
|
C=C1NC(=S)NC=C1C1=CSC=N1
|
C=C1NC(=S)NC=C1c1cscn1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
C=C1NC(=S)NC=C1c1cscn1
| 209.299
| 58.1004
| 1.4754
| 3
| 2
| 20
| 36.95
|
ON1CCC2(CC1=N)NCS2(=O)=O
|
N=C1CC2(CCN1O)NCS2(=O)=O
| false
|
CC1CCC2(CCC2(C)C)CC1C
|
N=C1CC2(CCN1)NCS2(=O)=O
| 205.239
| 45.1067
| -0.87953
| 5
| 3
| 24
| 93.49
|
ClC1=CSC2=C1C=C1C=NN=CC21
|
Clc1csc2c1C=C1C=NN=CC12
| false
|
CC1CCC2C1CC1CCCCC12
|
C1=NN=CC2C1=Cc1ccsc12
| 208.673
| 57.031
| 2.9523
| 3
| 0
| 18
| 24.72
|
CC12CC(N1)C1C2(OS1(=O)=O)C=O
|
CC12CC(N1)C1C2(C=O)OS1(=O)=O
| false
|
CCC12CC(C)(C)C1C1CC2(C)C1
|
O=S1(=O)OC2C3CC(N3)C21
| 203.219
| 42.5335
| -1.2131
| 5
| 1
| 22
| 72.47
|
CC1C(O)C11C(=O)NC(=S)NC1=O
|
CC1C(O)C12C(=O)NC(=S)NC2=O
| false
|
CC1CC(C)C2(C(C)C1)C(C)C2C
|
O=C1NC(=S)NC(=O)C12CC2
| 200.219
| 46.4872
| -1.4857
| 4
| 3
| 21
| 78.43
|
O=C1OCC(C1C#N)C1=CSC=C1
|
N#CC1C(=O)OCC1c1ccsc1
| false
|
CCC1C(C)CCC1C1CCCC1
|
O=C1CC(c2ccsc2)CO1
| 193.227
| 47.122
| 1.52828
| 4
| 0
| 20
| 50.09
|
CC1=C(SN=C1)C=CNC(=O)C#N
|
Cc1cnsc1C=CNC(=O)C#N
| false
|
CCC(C)CCCC1CCCC1C
|
c1cnsc1
| 193.231
| 49.6407
| 1.062
| 4
| 1
| 20
| 65.78
|
OC1CNC11CCNC2=C1SC=N2
|
OC1CNC12CCNc1ncsc12
| false
|
CC1CCC12CCCC1CCCC12
|
c1nc2c(s1)C1(CCN2)CCN1
| 197.263
| 50.9082
| 0.1181
| 5
| 3
| 24
| 57.18
|
CC12CC(C1S(N)(=O)=O)C(N2)=NN
|
CC12CC(C(=NN)N1)C2S(N)(=O)=O
| false
|
CCC1CC2(C)CC1C2C(C)(C)C
|
N=C1NC2CC1C2
| 204.255
| 48.1653
| -1.7025
| 4
| 3
| 25
| 110.57
|
CC1COCC(N(C)C1)S(N)(=O)=O
|
CC1COCC(S(N)(=O)=O)N(C)C1
| false
|
CC1CCCC(C(C)(C)C)C(C)C1
|
C1CNCCOC1
| 208.283
| 49.5082
| -0.8009
| 4
| 1
| 29
| 72.63
|
CN(O)C(=S)NNCC1(O)CCC1
|
CN(O)C(=S)NNCC1(O)CCC1
| true
|
CC(C)C(C)CCCC1(C)CCC1
|
C1CCC1
| 205.283
| 52.0867
| -0.3985
| 4
| 4
| 28
| 67.76
|
CCC12CC(=C)C(C1OC)S2(=O)=O
|
C=C1CC2(CC)C(OC)C1S2(=O)=O
| false
|
CCC1C2C(C)CC1(CC)C2(C)C
|
C=C1CC2CC1S2(=O)=O
| 202.275
| 50.2838
| 0.9071
| 3
| 0
| 27
| 43.37
|
CN(C1CCC11CN=CN1)C(N)=S
|
CN(C(N)=S)C1CCC12CN=CN2
| false
|
CC(C)C(C)C1CCC12CCCC2
|
C1=NCC2(CCC2)N1
| 198.295
| 56.7961
| -0.3055
| 3
| 2
| 27
| 53.65
|
CC1=C(N)C=C(Cl)C(N)=C1OC=O
|
Cc1c(N)cc(Cl)c(N)c1OC=O
| false
|
CCCC1C(C)C(C)CC(C)C1C
|
c1ccccc1
| 200.625
| 51.7058
| 1.34802
| 4
| 2
| 22
| 78.34
|
O=S1(=O)COC(C=NN=CN1)C#N
|
N#CC1C=NN=CNS(=O)(=O)CO1
| false
|
CCC1CCCCCC(C)(C)CC1
|
O=S1(=O)COCC=NN=CN1
| 202.195
| 44.3925
| -1.20022
| 6
| 1
| 19
| 103.91
|
CC(C#C)=C1CC(C=C1)S(O)(=O)=O
|
C#CC(C)=C1C=CC(S(=O)(=O)O)C1
| false
|
CCC(C)C1CCC(C(C)(C)C)C1
|
C=C1C=CCC1
| 198.243
| 50.6266
| 1.1524
| 2
| 1
| 23
| 54.37
|
CCCC1=C(Cl)C(=O)ON1C(N)=S
|
CCCc1c(Cl)c(=O)on1C(N)=S
| false
|
CCCC1C(C)C(C)CC1C(C)C
|
O=c1cc[nH]o1
| 220.681
| 54.1564
| 1.1389
| 4
| 1
| 22
| 61.16
|
CC(OS(N)(=O)=O)C(=C)C(=O)NN
|
C=C(C(=O)NN)C(C)OS(N)(=O)=O
| false
|
CCC(C)C(C)C(C)CC(C)(C)C
| 209.227
| 45.1243
| -1.8589
| 5
| 3
| 24
| 124.51
|
|
ClC1=CON=C1C(CC=O)CC=O
|
O=CCC(CC=O)c1nocc1Cl
| false
|
CCCC(CCC)C1CCCC1C
|
c1cnoc1
| 201.609
| 45.616
| 1.5896
| 4
| 0
| 21
| 60.17
|
CC(=C)CN1CC(C#N)N(O)C1=S
|
C=C(C)CN1CC(C#N)N(O)C1=S
| false
|
CCC1CC(CC(C)C)C(C)C1C
|
S=C1NCCN1
| 197.263
| 52.0115
| 0.74638
| 3
| 1
| 24
| 50.5
|
O=CC1=CC2=NSN=C2CN2CC12
|
O=CC1=Cc2nsnc2CN2CC12
| false
|
CCC1CC2CCCC2CC2CC12
|
C1=CC2CN2Cc2nsnc21
| 193.231
| 48.148
| 0.3182
| 5
| 0
| 20
| 45.86
|
CCC1=NN(CCOC=C1)C(N)=S
|
CCC1=NN(C(N)=S)CCOC=C1
| false
|
CCC1CCCCCC(C(C)C)C1
|
C1=COCCNN=C1
| 199.279
| 56.3094
| 0.8419
| 3
| 1
| 26
| 50.85
|
CC1=NSC2=C1C1CC2OC1CO
|
Cc1nsc2c1C1CC2OC1CO
| false
|
CCC1CC2CC1C1C(C)CCC21
|
c1nsc2c1C1COC2C1
| 197.259
| 48.9088
| 1.37102
| 4
| 1
| 24
| 42.35
|
NC1=CC(C=C)=C(S1)C=CCC=O
|
C=Cc1cc(N)sc1C=CCC=O
| false
|
CCCCCC1CC(C)CC1CC
|
c1ccsc1
| 193.271
| 58.5374
| 2.5755
| 3
| 1
| 24
| 43.09
|
CN1CCC2=C(CNC1=N)SC=C2
|
CN1CCc2ccsc2CNC1=N
| false
|
CC1CCC2CCCC2CCC1C
|
N=C1NCCc2ccsc2CN1
| 195.291
| 55.2194
| 1.26037
| 2
| 2
| 26
| 39.12
|
NC12CN3C(CC3=O)C1NS2(=O)=O
|
NC12CN3C(=O)CC3C1NS2(=O)=O
| false
|
CC1CC2C1CC1(C)C2CC1(C)C
|
O=C1CC2C3NS(=O)(=O)C3CN12
| 203.223
| 42.8799
| -2.4425
| 4
| 2
| 22
| 92.5
|
S=C1NC2C(C#C)C22C3OC3CN12
|
C#CC1C2NC(=S)N3CC4OC4C123
| false
|
CCC1C2CC(C)C3CC4CC4C312
|
S=C1NC2CC23C2OC2CN13
| 192.243
| 49.9427
| -0.6721
| 2
| 1
| 21
| 27.8
|
CCC(CN)C1=C(C)SC=C1NC
|
CCC(CN)c1c(NC)csc1C
| false
|
CCC(CC)C1C(C)CCC1CC
|
c1ccsc1
| 198.335
| 60.6891
| 2.55052
| 3
| 2
| 31
| 38.05
|
CON(C(=S)NN=C)C(=C)C1CC1
|
C=NNC(=S)N(OC)C(=C)C1CC1
| false
|
CCCC(C)C(CC)C(C)C1CC1
|
C1CC1
| 199.279
| 55.9947
| 1.2636
| 3
| 1
| 26
| 36.86
|
CCOC(=O)C(=O)C1=NSC(C)=N1
|
CCOC(=O)C(=O)c1nsc(C)n1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1ncsn1
| 200.219
| 45.6095
| 0.59232
| 6
| 0
| 21
| 69.15
|
CN1C(C)=NC(CN)C(O)S1(=O)=O
|
CC1=NC(CN)C(O)S(=O)(=O)N1C
| false
|
CCC1CC(C)C(C)C(C)(C)C1C
|
O=S1(=O)CCN=CN1
| 207.255
| 48.641
| -1.6743
| 5
| 2
| 26
| 95.99
|
CC(C=O)(C=CC=O)C1=CN=NS1
|
CC(C=O)(C=CC=O)c1cnns1
| false
|
CCCCC(C)(CC)C1CCCC1
|
c1csnn1
| 196.231
| 48.529
| 0.7498
| 5
| 0
| 21
| 59.92
|
CCC12CCC(C(C)OC1)S2(=O)=O
|
CCC12CCC(C(C)OC1)S2(=O)=O
| true
|
CCC12CCC(C)C(CC1)C2(C)C
|
O=S1(=O)C2CCC1COC2
| 204.291
| 50.3778
| 1.1311
| 3
| 0
| 29
| 43.37
|
CC12CC(CC=C1C#C)OS2(=O)=O
|
C#CC1=CCC2CC1(C)S(=O)(=O)O2
| false
|
CCC1CCC2CC(C)(C)C1(C)C2
|
O=S1(=O)OC2CC=CC1C2
| 198.243
| 48.3478
| 0.8271
| 3
| 0
| 23
| 43.37
|
CC1=CC2=CCON2S(=O)(=O)N=C1
|
CC1=CC2=CCON2S(=O)(=O)N=C1
| true
|
CC1CCC(C)(C)C2CCCC2C1
|
O=S1(=O)N=CC=CC2=CCON21
| 200.219
| 47.0428
| 0.393
| 3
| 0
| 21
| 58.97
|
OCC1=CC2NC(=S)NNC22CC12
|
OCC1=CC2NC(=S)NNC23CC13
| false
|
CCC1CC2CC(C)CCC23CC13
|
S=C1NNC23CC2C=CC3N1
| 197.263
| 51.7999
| -0.9717
| 3
| 4
| 24
| 56.32
|
CNN=C1OCCC1C1=NC=CS1
|
CNN=C1OCCC1c1nccs1
| false
|
CCCC1CCCC1C1CCCC1
|
N=C1OCCC1c1nccs1
| 197.263
| 51.9187
| 1.1799
| 5
| 1
| 24
| 46.51
|
CC1CCC(=O)NS(=O)(=O)C1CN
|
CC1CCC(=O)NS(=O)(=O)C1CN
| true
|
CCC1C(C)CCC(C)CC1(C)C
|
O=C1CCCCS(=O)(=O)N1
| 206.267
| 48.3029
| -0.8104
| 4
| 2
| 27
| 89.26
|
CC(C)(N=C1NN=CS1)C(=C)C=C
|
C=CC(=C)C(C)(C)N=c1[nH]ncs1
| false
|
CCC(C)C(C)(C)CC1CCCC1
|
N=c1[nH]ncs1
| 195.291
| 55.4437
| 1.8927
| 3
| 1
| 26
| 41.04
|
CON=CC(=C)C(O)C1=CC=CS1
|
C=C(C=NOC)C(O)c1cccs1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1ccsc1
| 197.259
| 53.9198
| 1.9699
| 4
| 1
| 24
| 41.82
|
O=CC=C1NC2(CC2)CNS1(=O)=O
|
O=CC=C1NC2(CC2)CNS1(=O)=O
| true
|
CCCC1CC2(CC2)CCC1(C)C
|
C=C1NC2(CC2)CNS1(=O)=O
| 202.235
| 46.1702
| -0.9181
| 4
| 2
| 23
| 75.27
|
O=CCNC(=S)N1CC(C=N1)C#C
|
C#CC1C=NN(C(=S)NCC=O)C1
| false
|
CCCCC(C)C1CCC(CC)C1
|
C1=NNCC1
| 195.247
| 54.1857
| -0.3894
| 3
| 1
| 22
| 44.7
|
C1CC2OC2CC(=C1)C1=NN=NS1
|
C1=C(c2nnns2)CC2OC2CC1
| false
|
C1CCC(C2CCCC3CC3C2)C1
|
C1=C(c2nnns2)CC2OC2CC1
| 195.247
| 48.193
| 1.2678
| 5
| 0
| 22
| 51.2
|
CC1COCC1C1=NSC(O)=C1Cl
|
CC1COCC1c1nsc(O)c1Cl
| false
|
CC1CCC(C2CCCC2C)C1C
|
c1cc(C2CCOC2)ns1
| 219.693
| 51.5128
| 2.252
| 4
| 1
| 23
| 42.35
|
CC12CC(C=C1)S(=O)(=O)C(N2)C=O
|
CC12C=CC(C1)S(=O)(=O)C(C=O)N2
| false
|
CCC1CC2(C)CCC(C2)C1(C)C
|
O=S1(=O)CNC2C=CC1C2
| 201.247
| 47.8575
| -0.3834
| 4
| 1
| 24
| 63.24
|
CC1=CN(N)S(=O)(=O)C2C=CCC12
|
CC1=CN(N)S(=O)(=O)C2C=CCC12
| true
|
CC1CC(C)C(C)(C)C2CCCC12
|
O=S1(=O)NC=CC2CC=CC21
| 200.263
| 49.7382
| 0.354
| 3
| 1
| 25
| 63.4
|
CS(=O)(=O)OC(CN)C=NN1CC1
|
CS(=O)(=O)OC(C=NN1CC1)CN
| false
|
CCC(CCC1CC1)CC(C)(C)C
|
C1CN1
| 207.255
| 48.8362
| -1.4087
| 6
| 1
| 26
| 84.76
|
OCC=CC1=CC(=O)N(CC#N)S1
|
N#CCn1sc(C=CCO)cc1=O
| false
|
CCCCC1CC(C)C(CCC)C1
|
O=c1ccs[nH]1
| 196.231
| 50.3118
| 0.43888
| 5
| 1
| 21
| 66.02
|
NC=NCC1C(O)C1CS(O)(=O)=O
|
NC=NCC1C(O)C1CS(=O)(=O)O
| false
|
CCCCC1C(C)C1CC(C)(C)C
|
C1CC1
| 208.239
| 46.9488
| -1.5319
| 4
| 3
| 25
| 112.98
|
CN1C=C2NS(=O)(=O)C(=C)C2C1=O
|
C=C1C2C(=O)N(C)C=C2NS1(=O)=O
| false
|
CC1CC2CC(C)(C)C(C)C2C1C
|
C=C1C2C(=O)NC=C2NS1(=O)=O
| 200.219
| 45.5385
| -0.6373
| 3
| 1
| 21
| 66.48
|
O=C1SC=C(S1)C#CC1CCC=C1
|
O=c1scc(C#CC2C=CCC2)s1
| false
|
CC1CCC(CCC2CCCC2)C1
|
O=c1scc(C#CC2C=CCC2)s1
| 208.307
| 57.208
| 2.4875
| 3
| 0
| 21
| 17.07
|
CCC1=C2C3C(N)C(C3N)C2=CS1
|
CCc1scc2c1C1C(N)C2C1N
| false
|
CCC1CCC2C3C(C)C(C3C)C12
|
c1scc2c1C1CC2C1
| 194.303
| 55.1298
| 1.1595
| 3
| 2
| 27
| 52.04
|
CONS(=O)(=O)C1CN1CC(C)=O
|
CONS(=O)(=O)C1CN1CC(C)=O
| true
|
CCCC(C)(C)C1CC1CC(C)C
|
C1CN1
| 208.239
| 45.1065
| -1.3021
| 5
| 1
| 25
| 75.48
|
O=S1(=O)CCC2=C1OC=C(O2)C#C
|
C#CC1=COC2=C(CCS2(=O)=O)O1
| false
|
CCC1CCC2C(CCC2(C)C)C1
|
O=S1(=O)CCC2=C1OC=CO2
| 198.199
| 44.5158
| 0.4954
| 4
| 0
| 19
| 52.6
|
CCOC1=NC2=C(S1)C(=C)C1CN21
|
C=C1c2sc(OCC)nc2N2CC12
| false
|
CCCC1CC2C(C)C3CC3C2C1
|
C=C1c2scnc2N2CC12
| 194.259
| 53.451
| 1.7572
| 4
| 0
| 23
| 25.13
|
S=C1NCCC2CC3=NC=CN3N12
|
S=C1NCCC2Cc3nccn3N12
| false
|
CC1CCCC2CC3CCCC3C12
|
S=C1NCCC2Cc3nccn3N12
| 194.263
| 53.1537
| 0.024
| 3
| 1
| 23
| 33.09
|
C1ON=CC2=NSC3=C2C1=CNO3
|
C1=NOCC2=CNOc3snc1c32
| false
|
C1CCC2CCC3CCCC(C1)C23
|
C1=NOCC2=CNOc3snc1c32
| 195.203
| 47.4007
| 0.7451
| 6
| 1
| 18
| 55.74
|
OC1C2=NSN=C2C1(O)C=CC=C
|
C=CC=CC1(O)c2nsnc2C1O
| false
|
CCCCC1(C)C(C)C2CCCC21
|
C1Cc2nsnc21
| 196.231
| 48.1026
| 0.5149
| 5
| 2
| 21
| 66.24
|
C=C1CCS(=O)(=O)N2CC2CC1=C
|
C=C1CCS(=O)(=O)N2CC2CC1=C
| true
|
CC1CCC(C)(C)C2CC2CC1C
|
C=C1CCS(=O)(=O)N2CC2CC1=C
| 199.275
| 51.7948
| 0.9066
| 2
| 0
| 26
| 37.15
|
CS(=O)(=O)C12CC3CC1C=NOC23
|
CS(=O)(=O)C12CC3CC1C=NOC32
| false
|
CC(C)(C)C12CC3CC1CCCC32
|
C1=NOC2C3CC1C2C3
| 201.247
| 47.1538
| 0.1942
| 4
| 0
| 24
| 55.73
|
NC(=N)C1=C(SC2=C1OC=N2)C#N
|
N#Cc1sc2ncoc2c1C(=N)N
| false
|
CCC1CC2CCCC2C1C(C)C
|
c1nc2sccc2o1
| 192.203
| 47.6171
| 1.04505
| 5
| 2
| 17
| 99.69
|
CC(C=C)=C(C)C(=CN)S(O)(=O)=O
|
C=CC(C)=C(C)C(=CN)S(=O)(=O)O
| false
|
CCC(C)C(C)C(CC)C(C)(C)C
| 203.263
| 52.39
| 1.1967
| 3
| 2
| 26
| 80.39
|
|
NS(=O)(=O)CCCC(=O)NCC=O
|
NS(=O)(=O)CCCC(=O)NCC=O
| true
|
CCCCC(C)CCCC(C)(C)C
| 208.239
| 46.2819
| -1.6298
| 4
| 2
| 25
| 106.33
|
|
OC1=CSN=C1C1(O)CN(C1)C=O
|
O=CN1CC(O)(c2nscc2O)C1
| false
|
CCC1CC(C)(C2CCCC2C)C1
|
c1cc(C2CNC2)ns1
| 200.219
| 45.3126
| -0.4917
| 5
| 2
| 21
| 73.66
|
ON(C=N)C1=CSC2=C1C(=C)C=N2
|
C=C1C=Nc2scc(N(O)C=N)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
C=C1C=Nc2sccc21
| 193.231
| 54.5542
| 2.27987
| 4
| 2
| 20
| 59.68
|
CN1C2C=CC3CC3C2(O)S1(=O)=O
|
CN1C2C=CC3CC3C2(O)S1(=O)=O
| true
|
CC1C2CCC3CC3C2(C)C1(C)C
|
O=S1(=O)NC2C=CC3CC3C21
| 201.247
| 46.1576
| -0.4753
| 3
| 1
| 24
| 57.61
|
CN(CCCC=C)S(=O)(=O)CCN
|
C=CCCCN(C)S(=O)(=O)CCN
| false
|
CCCCCC(C)C(C)(C)CCC
| 206.311
| 54.9022
| 0.1729
| 3
| 1
| 31
| 63.4
|
|
NC1=C2N(SC=C2O)N=C1CC#C
|
C#CCc1nn2scc(O)c2c1N
| false
|
CCCC1CC2CCC(C)C2C1C
|
c1cc2ccsn2n1
| 193.231
| 51.6832
| 0.8593
| 5
| 2
| 20
| 63.55
|
COC(C)=NN1N=NC2=C1SC=C2
|
COC(C)=Nn1nnc2ccsc21
| false
|
CCC(C)CC1CCC2CCCC21
|
c1cc2nn[nH]c2s1
| 196.235
| 50.921
| 1.3207
| 6
| 0
| 21
| 52.3
|
CC1(C)NCC2OC2C(=O)S1(=O)=O
|
CC1(C)NCC2OC2C(=O)S1(=O)=O
| true
|
CC1C2CC2CCC(C)(C)C1(C)C
|
O=C1C2OC2CNCS1(=O)=O
| 205.235
| 44.6695
| -0.9655
| 5
| 1
| 24
| 75.77
|
COC1=C2CNN=CON2C=C1Cl
|
COc1c(Cl)cn2c1CNN=CO2
| false
|
CCC1C(C)CC2CCCCCC21
|
C1=NNCc2cccn2O1
| 201.613
| 47.9057
| 0.6252
| 5
| 1
| 21
| 47.78
|
NC(=S)NC(CC#CC#C)=NC=N
|
C#CC#CCC(=NC=N)NC(N)=S
| false
|
CCCCCC(CCC)CC(C)C
| 192.247
| 57.3658
| -0.14813
| 2
| 3
| 21
| 74.26
|
|
CC1CCC(N)C1C1=NSNC1=O
|
CC1CCC(N)C1c1ns[nH]c1=O
| false
|
CC1CCCC1C1C(C)CCC1C
|
O=c1[nH]snc1C1CCCC1
| 199.279
| 51.8491
| 0.6722
| 4
| 2
| 26
| 71.77
|
OCCC(CC=O)=CC1=NSN=C1
|
O=CCC(=Cc1cnsn1)CCO
| false
|
CCCC(CCC)CC1CCCC1
|
c1cnsn1
| 198.247
| 50.2698
| 0.8929
| 5
| 1
| 23
| 63.08
|
NC1CCC2(CC12)N1N=CSC1=O
|
NC1CCC2(n3ncsc3=O)CC12
| false
|
CC1CCCC1C12CCC(C)C1C2
|
O=c1scnn1C12CCCC1C2
| 197.263
| 49.6644
| 0.1411
| 5
| 1
| 24
| 60.91
|
CC1(CC=C)CC=CNC(=S)NO1
|
C=CCC1(C)CC=CNC(=S)NO1
| false
|
CCCC1(C)CCCCC(C)CC1
|
S=C1NC=CCCON1
| 198.291
| 56.9304
| 1.6343
| 2
| 2
| 27
| 33.29
|
CN1CCC2C(CN(O)C(N)=S)C12
|
CN1CCC2C(CN(O)C(N)=S)C21
| false
|
CC(C)C(C)CC1C2CCC(C)C21
|
C1CC2CC2N1
| 201.295
| 53.2929
| -0.1287
| 3
| 2
| 28
| 52.73
|
CCC1(CC(O)C2CC12)S(C)(=O)=O
|
CCC1(S(C)(=O)=O)CC(O)C2CC21
| false
|
CCC1(C(C)(C)C)CC(C)C2CC21
|
C1CC2CC2C1
| 204.291
| 50.0866
| 0.5805
| 3
| 1
| 29
| 54.37
|
CCC1N(N)S(=O)(=O)C1(C)N(C)C
|
CCC1N(N)S(=O)(=O)C1(C)N(C)C
| true
|
CCC1C(C)C(C)(C)C1(C)C(C)C
|
O=S1(=O)CCN1
| 207.299
| 51.1172
| -0.4381
| 4
| 1
| 30
| 66.64
|
CC1(CC(C)(C#N)S1(=O)=O)NN=C
|
C=NNC1(C)CC(C)(C#N)S1(=O)=O
| false
|
CCCC1(C)CC(C)(CC)C1(C)C
|
O=S1(=O)CCC1
| 201.251
| 48.6445
| 0.00858
| 5
| 1
| 24
| 82.32
|
O=CCN1CC(=O)NNCS1(=O)=O
|
O=CCN1CC(=O)NNCS1(=O)=O
| true
|
CCCC1CC(C)CCCC1(C)C
|
O=C1CNS(=O)(=O)CNN1
| 207.211
| 42.7022
| -2.591
| 5
| 2
| 22
| 95.58
|
NCCNCCC(NC(N)=S)C=C
|
C=CC(CCNCCN)NC(N)=S
| false
|
CCCCCCC(CC)CC(C)C
| 202.327
| 60.4472
| -0.6874
| 3
| 4
| 31
| 76.1
|
|
COC=CC1=C(C)CCOS1(=O)=O
|
COC=CC1=C(C)CCOS1(=O)=O
| true
|
CCCCC1C(C)CCCC1(C)C
|
O=S1(=O)C=CCCO1
| 204.247
| 48.3378
| 1.1706
| 4
| 0
| 25
| 52.6
|
NC1CC2CC2C2OC12S(N)(=O)=O
|
NC1CC2CC2C2OC12S(N)(=O)=O
| true
|
CC1CC2CC2C2CC12C(C)(C)C
|
C1CC2OC2C2CC12
| 204.251
| 44.9006
| -1.2629
| 4
| 2
| 25
| 98.71
|
CC1=CC(Cl)=C(N)C=C1C#CC=O
|
Cc1cc(Cl)c(N)cc1C#CC=O
| false
|
CCCCC1CC(C)C(C)CC1C
|
c1ccccc1
| 193.633
| 53.5434
| 1.78102
| 2
| 1
| 21
| 43.09
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.