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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C1CCN1)C1=CSN=C1C#C
|
C#Cc1nscc1C(N)C1CCN1
| false
|
CCC1CCCC1C(C)C1CCC1
|
c1nscc1CC1CCN1
| 193.275
| 53.3851
| 0.4861
| 4
| 2
| 24
| 50.94
|
NCC1C2CN1C1=C(N)SC(O)=C21
|
NCC1C2CN1c1c(N)sc(O)c12
| false
|
CCC1C2CC1C1C(C)CC(C)C21
|
c1scc2c1C1CN2C1
| 197.263
| 53.3256
| 0.2804
| 5
| 3
| 24
| 75.51
|
C=CS(=O)(=O)C1=CC2C3OCC1C23
|
C=CS(=O)(=O)C1=CC2C3OCC1C23
| true
|
CCC(C)(C)C1CC2C3CCC1C32
|
C1=CC2C3OCC1C23
| 198.243
| 47.4098
| 0.7032
| 3
| 0
| 23
| 43.37
|
C#CC1(CCC=C1)OC1=NN=NS1
|
C#CC1(Oc2nnns2)C=CCC1
| false
|
CCC1(CC2CCCC2)CCCC1
|
C1=CC(Oc2nnns2)CC1
| 193.231
| 48.27
| 1.0339
| 5
| 0
| 20
| 47.9
|
CNC(=N)CNC(=S)N1C=CC=C1
|
CNC(=N)CNC(=S)n1cccc1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1cc[nH]c1
| 196.279
| 57.2171
| 0.40737
| 3
| 3
| 25
| 52.84
|
CCN(C=O)N1C=CCONC1=S
|
CCN(C=O)N1C=CCONC1=S
| true
|
CCC(CC)C1CCCCCC1C
|
S=C1NC=CCON1
| 201.251
| 51.1087
| 0.0151
| 3
| 1
| 24
| 44.81
|
CS(=O)(=O)NC1=C(O)C(O)=C(N)N1
|
CS(=O)(=O)Nc1[nH]c(N)c(O)c1O
| false
|
CC1CC(CC(C)(C)C)C(C)C1C
|
c1cc[nH]c1
| 207.211
| 47.0012
| -0.6204
| 5
| 5
| 22
| 128.44
|
CC1CC(O)C1C1=C2OCC2=NS1
|
CC1CC(O)C1c1snc2c1OC2
| false
|
CC1CC(C)C1C1CCC2CCC21
|
C1CC(c2snc3c2OC3)C1
| 197.259
| 48.9748
| 1.5198
| 4
| 1
| 24
| 42.35
|
N=C1SC(=O)NN1C1CC2NC2C1
|
N=c1sc(=O)[nH]n1C1CC2NC2C1
| false
|
CC1CC(C)C(C2CC3CC3C2)C1
|
N=c1sc(=O)[nH]n1C1CC2NC2C1
| 198.251
| 47.7671
| -0.60733
| 5
| 3
| 23
| 83.58
|
CC=CCN(C=N)C(=S)NCC#N
|
CC=CCN(C=N)C(=S)NCC#N
| true
|
CCCCC(C)C(CC)CCCC
| 196.279
| 56.5174
| 0.86965
| 3
| 2
| 25
| 62.91
|
|
CC1CC(O)(C=O)C2=C(O1)C=NS2
|
CC1CC(O)(C=O)c2sncc2O1
| false
|
CCC1(C)CC(C)CC2CCCC21
|
c1nsc2c1OCCC2
| 199.231
| 46.7818
| 0.7006
| 5
| 1
| 22
| 59.42
|
CC=CC(C)N1NC(=S)NC2CC12
|
CC=CC(C)N1NC(=S)NC2CC21
| false
|
CCCC(C)C1CC(C)CC2CC21
|
S=C1NNC2CC2N1
| 197.307
| 57.1774
| 0.7866
| 2
| 2
| 28
| 27.3
|
OC(C1=CSN=C1)C1=C(O)C=CO1
|
Oc1ccoc1C(O)c1cnsc1
| false
|
CC1CCCC1C(C)C1CCCC1
|
c1coc(Cc2cnsc2)c1
| 197.215
| 46.5486
| 1.5234
| 5
| 2
| 20
| 66.49
|
CC=C(C)N(C(N)=S)C1=COC=N1
|
CC=C(C)N(C(N)=S)c1cocn1
| false
|
CCC(C)C(C(C)C)C1CCCC1
|
c1cocn1
| 197.263
| 55.1984
| 1.6483
| 3
| 1
| 24
| 55.29
|
CC1=CC2C(C1=C)S(=O)(=O)N2C=N
|
C=C1C(C)=CC2C1S(=O)(=O)N2C=N
| false
|
CCC1C2CC(C)C(C)C2C1(C)C
|
C=C1C=CC2NS(=O)(=O)C12
| 198.247
| 50.0155
| 0.49217
| 3
| 1
| 23
| 61.23
|
C=C1C2CC=COS(=O)(=O)C1CO2
|
C=C1C2CC=COS(=O)(=O)C1CO2
| true
|
CC1C2CCCCC(C)(C)C1CC2
|
C=C1C2CC=COS(=O)(=O)C1CO2
| 202.231
| 46.4298
| 0.5738
| 4
| 0
| 23
| 52.6
|
CC1(N)CN(CC11CC1)C(=S)NO
|
CC1(N)CN(C(=S)NO)CC12CC2
| false
|
CCC(C)C1CC(C)(C)C2(CC2)C1
|
C1CC2(CC2)CN1
| 201.295
| 53.3526
| 0.0633
| 3
| 3
| 28
| 61.52
|
CCOC1=CN=C(S1)N1CC=CC1
|
CCOc1cnc(N2CC=CC2)s1
| false
|
CCCC1CCC(C2CCCC2)C1
|
C1=CCN(c2nccs2)C1
| 196.275
| 54.636
| 1.918
| 4
| 0
| 25
| 25.36
|
C=NN=C1CC2C(NOS2(=O)=O)=C1
|
C=NN=C1C=C2NOS(=O)(=O)C2C1
| false
|
CCCC1CC2CCC(C)(C)C2C1
|
N=C1C=C2NOS(=O)(=O)C2C1
| 201.207
| 46.6125
| -0.4362
| 6
| 1
| 20
| 80.12
|
OC12CCOCC1C2S(=O)(=O)C=O
|
O=CS(=O)(=O)C1C2COCCC21O
| false
|
CCC(C)(C)C1C2CCCCC21C
|
C1CC2CC2CO1
| 206.219
| 43.3341
| -1.2588
| 5
| 1
| 23
| 80.67
|
CS(=O)(=O)C1=CNN2C(=O)NC=C12
|
CS(=O)(=O)c1c[nH]n2c(=O)[nH]cc12
| false
|
CC1CCC2C1CCC2C(C)(C)C
|
O=c1[nH]cc2cc[nH]n12
| 201.207
| 45.4782
| -0.6408
| 4
| 2
| 20
| 87.2
|
C=COC(C#C)=C1NS(=O)(=O)C=C1
|
C#CC(OC=C)=C1C=CS(=O)(=O)N1
| false
|
CCCC(CC)C1CCC(C)(C)C1
|
C=C1C=CS(=O)(=O)N1
| 197.215
| 48.3365
| 0.438
| 3
| 1
| 20
| 55.4
|
CC1(CCN2C=C(O)C(Cl)=C12)C#N
|
CC1(C#N)CCn2cc(O)c(Cl)c21
| false
|
CCC1(C)CCC2CC(C)C(C)C21
|
c1cc2n(c1)CCC2
| 196.637
| 48.6888
| 2.03208
| 3
| 1
| 22
| 48.95
|
CCC(NC(N)=S)=CC(=C)C(C)C
|
C=C(C=C(CC)NC(N)=S)C(C)C
| false
|
CCC(CC(C)C)CC(C)C(C)C
| 198.335
| 62.2731
| 2.3257
| 1
| 2
| 31
| 38.05
|
|
CC(C1(C)C=NNC=N1)S(O)(=O)=O
|
CC(C1(C)C=NNC=N1)S(=O)(=O)O
| false
|
CC(C(C)(C)C)C1(C)CCCCC1
|
C1=NCC=NN1
| 205.239
| 49.5353
| -0.3613
| 5
| 2
| 24
| 91.12
|
NC1=C2C(CN2C(=N)O1)S(O)(=O)=O
|
N=c1oc(N)c2n1CC2S(=O)(=O)O
| false
|
CC1CC(C)C2C1CC2C(C)(C)C
|
N=c1occ2n1CC2
| 205.195
| 41.2547
| -0.91473
| 6
| 3
| 20
| 122.31
|
CC(=O)C1(CC1)N1OC=NNC1=S
|
CC(=O)C1(N2OC=NNC2=S)CC1
| false
|
CC1CCCCC1C1(C(C)C)CC1
|
S=C1NN=CON1C1CC1
| 199.235
| 49.7957
| 0.173
| 4
| 1
| 22
| 53.93
|
CCC1=NNC(=N1)C1=CSC=C1C
|
CCc1n[nH]c(-c2cscc2C)n1
| false
|
CCC1CCC(C2CCCC2C)C1
|
c1n[nH]c(-c2ccsc2)n1
| 193.275
| 53.8107
| 2.40402
| 3
| 1
| 24
| 41.57
|
CC1(C)CN(OC2=C1C=CS2)C=N
|
CC1(C)CN(C=N)Oc2sccc21
| false
|
CCC1CC2CCCC2C(C)(C)C1
|
c1cc2c(s1)ONCC2
| 196.275
| 53.4627
| 2.24217
| 3
| 1
| 25
| 36.32
|
OC12C3NS(=O)(=O)C1C(=C)C(=O)C23
|
C=C1C(=O)C2C3NS(=O)(=O)C1C32O
| false
|
CC1C(C)C2C(C)(C)CC3C1C32C
|
C=C1C(=O)C2C3NS(=O)(=O)C1C32
| 201.203
| 42.2183
| -1.8436
| 4
| 2
| 20
| 83.47
|
CCC#CC1=CSC(OCOC)=C1
|
CCC#Cc1csc(OCOC)c1
| false
|
CCCCC1CCC(CCCC)C1
|
c1ccsc1
| 196.271
| 53.992
| 2.4923
| 3
| 0
| 25
| 18.46
|
CC1=NN2C3=NOC=C3OC2=C1Cl
|
Cc1nn2c(oc3conc32)c1Cl
| false
|
CC1CC2C3CCCC3CC2C1C
|
c1cc2oc3conc3n2n1
| 197.581
| 44.772
| 2.03032
| 5
| 0
| 17
| 56.47
|
C=CC1(CO1)C1C2N1C(=S)NC2=C
|
C=CC1(C2C3C(=C)NC(=S)N32)CO1
| false
|
CCC1(C2C3C(C)CC(C)C32)CC1
|
C=C1NC(=S)N2C1C2C1CO1
| 194.259
| 53.1687
| 0.396
| 2
| 1
| 23
| 27.57
|
O=C1CN2OCS(=O)(=O)NCC2=N1
|
O=C1CN2OCS(=O)(=O)NCC2=N1
| true
|
CC1CC2CCC(C)(C)CCC2C1
|
O=C1CN2OCS(=O)(=O)NCC2=N1
| 205.195
| 42.0225
| -1.9508
| 5
| 1
| 20
| 88.07
|
O=C1CC2=C(C=NS2(=O)=O)C2NC12
|
O=C1CC2=C(C=NS2(=O)=O)C2NC12
| true
|
CC1CC2C(CCC2(C)C)C2CC12
|
O=C1CC2=C(C=NS2(=O)=O)C2NC12
| 198.203
| 44.7735
| -1.0321
| 4
| 1
| 19
| 85.51
|
CC1C(CN)C=CC2CNC(=S)N12
|
CC1C(CN)C=CC2CNC(=S)N21
| false
|
CCC1CCC2CCC(C)C2C1C
|
S=C1NCC2C=CCCN12
| 197.307
| 57.3741
| 0.0783
| 2
| 2
| 28
| 41.29
|
CNC(C)S(=O)(=O)C1CCC2CC12
|
CNC(C)S(=O)(=O)C1CCC2CC21
| false
|
CCC(C)C(C)(C)C1CCC2CC21
|
C1CC2CC2C1
| 203.307
| 52.0605
| 0.7651
| 3
| 1
| 30
| 46.17
|
NC1=CSC2=C1C1NCC2N2CC12
|
Nc1csc2c1C1NCC2N2CC12
| false
|
CC1CCC2C3CCC(C4CC34)C12
|
c1cc2c(s1)C1CNC2C2CN12
| 193.275
| 52.7101
| 0.7135
| 4
| 2
| 24
| 41.06
|
N=C1CNC2C3CN3S(=O)(=O)C2N1
|
N=C1CNC2C3CN3S(=O)(=O)C2N1
| true
|
CC1CCC2C3CC3C(C)(C)C2C1
|
N=C1CNC2C3CN3S(=O)(=O)C2N1
| 202.239
| 45.8549
| -2.12123
| 4
| 3
| 23
| 85.06
|
O=S(=O)(OC1=CC=CO1)C=CC#N
|
N#CC=CS(=O)(=O)Oc1ccco1
| false
|
CCCCC(C)(C)CC1CCCC1
|
c1ccoc1
| 199.187
| 43.0088
| 1.02548
| 5
| 0
| 18
| 80.3
|
CC1NC(C)=CS(=O)(=O)C2OC12C
|
CC1=CS(=O)(=O)C2OC2(C)C(C)N1
| false
|
CC1CC(C)C2(C)CC2C(C)(C)C1
|
O=S1(=O)C=CNCC2OC21
| 203.263
| 48.5525
| 0.3692
| 4
| 1
| 26
| 58.7
|
CC1C2OC1S(=O)(=O)C1C2N1N=C
|
C=NN1C2C3OC(C3C)S(=O)(=O)C21
| false
|
CCC1C2C3CC(C3C)C(C)(C)C12
|
O=S1(=O)C2CC(O2)C2NC21
| 202.235
| 45.7088
| -0.5983
| 5
| 0
| 23
| 58.74
|
CC(=C)C1=C2C(=N)N(O)SC2=CO1
|
C=C(C)c1occ2sn(O)c(=N)c12
| false
|
CC(C)C1CCC2CC(C)C(C)C21
|
N=c1[nH]sc2cocc12
| 196.231
| 49.8282
| 2.04567
| 5
| 2
| 21
| 62.15
|
CC12CCC1OS(=O)(=O)C(O)C2O
|
CC12CCC1OS(=O)(=O)C(O)C2O
| true
|
CC1C(C)C2(C)CCC2CC1(C)C
|
O=S1(=O)CCC2CCC2O1
| 208.235
| 43.1474
| -0.8056
| 5
| 2
| 25
| 83.83
|
CC(=C)CNC1=NSC(OC=C)=C1
|
C=COc1cc(NCC(=C)C)ns1
| false
|
CCCC1CCC(CCC(C)C)C1
|
c1cnsc1
| 196.275
| 56.2427
| 2.6534
| 4
| 1
| 25
| 34.15
|
CC1=C(O)C=C(NC2=CNN=N2)S1
|
Cc1sc(Nc2c[nH]nn2)cc1O
| false
|
CC1CC(CC2CCCC2)CC1C
|
c1csc(Nc2c[nH]nn2)c1
| 196.235
| 50.3862
| 1.62382
| 5
| 3
| 21
| 73.83
|
CN1CC1C1=CSC(=O)N1NC=N
|
CN1CC1c1csc(=O)n1NC=N
| false
|
CCCC1C(C)CCC1C1CC1C
|
O=c1[nH]c(C2CN2)cs1
| 198.251
| 52.0944
| 0.04687
| 5
| 2
| 23
| 60.89
|
CN=C1NCS(=O)(=O)CC1=C(C)C
|
CN=C1NCS(=O)(=O)CC1=C(C)C
| true
|
CCC1CCC(C)(C)CC1C(C)C
|
C=C1CS(=O)(=O)CNC1=N
| 202.279
| 53.5225
| 0.3266
| 3
| 1
| 27
| 58.53
|
CNC1CC2OS(=O)(=O)C2OC=C1
|
CNC1C=COC2C(C1)OS2(=O)=O
| false
|
CCC1CCCC2C(C1)CC2(C)C
|
O=S1(=O)OC2CCC=COC21
| 205.235
| 45.2705
| -0.4369
| 5
| 1
| 24
| 64.63
|
O=S1(=O)CC=C2C3CC3CC12C#C
|
C#CC12CC3CC3C1=CCS2(=O)=O
| false
|
CCC12CC3CC3C1CCC2(C)C
|
O=S1(=O)CC=C2C3CC3CC21
| 194.255
| 49.6478
| 0.753
| 2
| 0
| 23
| 34.14
|
CCNC(CC1CS(=O)(=O)O1)C=C
|
C=CC(CC1CS(=O)(=O)O1)NCC
| false
|
CCCC(CC)CC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 205.279
| 50.9385
| 0.2692
| 4
| 1
| 28
| 55.4
|
CC1OCCC2C1(C)OCS2(=O)=O
|
CC1OCCC2C1(C)OCS2(=O)=O
| true
|
CC1CCCC2C(C)(C)CCC12C
|
O=S1(=O)COC2COCCC21
| 206.263
| 47.0958
| 0.325
| 4
| 0
| 27
| 52.6
|
CCC1(CC1S(=O)(=O)CC#N)C#C
|
C#CC1(CC)CC1S(=O)(=O)CC#N
| false
|
CCCC(C)(C)C1CC1(CC)CC
|
C1CC1
| 197.259
| 49.3618
| 0.72668
| 3
| 0
| 24
| 57.93
|
CNS(=O)(=O)C1C(CC1=O)ON=C
|
C=NOC1CC(=O)C1S(=O)(=O)NC
| false
|
CCCC1CC(C)C1C(C)(C)CC
|
O=C1CCC1
| 206.223
| 45.8135
| -1.1222
| 5
| 1
| 23
| 84.83
|
CC(=CCC=O)C1=C(O)SC=C1N
|
CC(=CCC=O)c1c(N)csc1O
| false
|
CCCCC(C)C1C(C)CCC1C
|
c1ccsc1
| 197.259
| 54.7282
| 2.0282
| 4
| 2
| 24
| 63.32
|
CCC=C1NS(=O)(=O)C(=C1)C(C)N
|
CCC=C1C=C(C(C)N)S(=O)(=O)N1
| false
|
CCCC1CC(C(C)C)C(C)(C)C1
|
C=C1C=CS(=O)(=O)N1
| 202.279
| 52.1619
| 0.4444
| 3
| 2
| 27
| 72.19
|
CC1(C)CC(O)(CC=C)S(=O)(=O)C1
|
C=CCC1(O)CC(C)(C)CS1(=O)=O
| false
|
CCCC1(C)CC(C)(C)CC1(C)C
|
O=S1(=O)CCCC1
| 204.291
| 51.9486
| 1.0958
| 3
| 1
| 29
| 54.37
|
CC=CC(=O)C(=O)NC1=CSC=N1
|
CC=CC(=O)C(=O)Nc1cscn1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1cscn1
| 196.231
| 50.5647
| 1.2268
| 4
| 1
| 21
| 59.06
|
O=CC12CCCC1OC1=NSN=C21
|
O=CC12CCCC1Oc1nsnc12
| false
|
CCC12CCCC1CC1CCCC12
|
C1CC2Oc3nsnc3C2C1
| 196.231
| 45.918
| 0.9197
| 5
| 0
| 21
| 52.08
|
CC(C)C1=CC=C(Cl)C2=C1CC2O
|
CC(C)c1ccc(Cl)c2c1CC2O
| false
|
CC(C)C1CCC(C)C2C(C)CC12
|
c1ccc2c(c1)CC2
| 196.677
| 54.2048
| 3.0529
| 1
| 1
| 26
| 20.23
|
CN(C)C1=NS(=O)(=O)C(=O)NOC1
|
CN(C)C1=NS(=O)(=O)C(=O)NOC1
| true
|
CC(C)C1CCCC(C)C(C)(C)C1
|
O=C1NOCC=NS1(=O)=O
| 207.211
| 44.5255
| -1.0689
| 5
| 1
| 22
| 88.07
|
CCOCC1C(N)C1C1=CSC=C1
|
CCOCC1C(N)C1c1ccsc1
| false
|
CCCCC1C(C)C1C1CCCC1
|
c1cc(C2CC2)cs1
| 197.303
| 55.0184
| 1.8253
| 3
| 1
| 28
| 35.25
|
CC(O)C1CNC(=S)NNC1C#N
|
CC(O)C1CNC(=S)NNC1C#N
| true
|
CCC1CCC(C)CCC1C(C)C
|
S=C1NCCCNN1
| 200.267
| 51.4439
| -1.14212
| 4
| 4
| 25
| 80.11
|
O=C1CC2C(CO1)OC1=C2N=CS1
|
O=C1CC2c3ncsc3OC2CO1
| false
|
CC1CCC2CC3CCCC3C2C1
|
O=C1CC2c3ncsc3OC2CO1
| 197.215
| 44.847
| 0.9346
| 5
| 0
| 20
| 48.42
|
COC(C(C)O)C1C(C)N1C(N)=S
|
COC(C(C)O)C1C(C)N1C(N)=S
| true
|
CCC(C(C)C)C1C(C)C1C(C)C
|
C1CN1
| 204.295
| 54.3522
| -0.3015
| 3
| 2
| 29
| 58.49
|
CCNCC1=CSC2=C1N=C(C)N2
|
CCNCc1csc2[nH]c(C)nc12
| false
|
CCCCC1CCC2CC(C)CC12
|
c1nc2ccsc2[nH]1
| 195.291
| 56.0884
| 2.04232
| 3
| 2
| 26
| 40.71
|
C=CCC(=COC1=NSN=C1)C#N
|
C=CCC(C#N)=COc1cnsn1
| false
|
CCCC(CC)CCC1CCCC1
|
c1cnsn1
| 193.231
| 49.047
| 1.90048
| 5
| 0
| 20
| 58.8
|
CC1ON=C2N(O1)SC=C2OC=C
|
C=COC1=CSN2OC(C)ON=C12
| false
|
CCCC1CCC2CC(C)CCC12
|
C1=CC2=NOCON2S1
| 200.219
| 47.862
| 1.573
| 6
| 0
| 21
| 43.29
|
CS(=O)(=O)N1CC=NN=C(O1)C#N
|
CS(=O)(=O)N1CC=NN=C(C#N)O1
| false
|
CCC1CCCCC(C(C)(C)C)C1
|
C1=NN=CONC1
| 202.195
| 44.1748
| -0.89892
| 6
| 0
| 19
| 95.12
|
NC(=S)NC=CC1CC1C(=O)C#N
|
N#CC(=O)C1CC1C=CNC(N)=S
| false
|
CCC(C)C1CC1CCCC(C)C
|
C1CC1
| 195.247
| 51.2781
| 0.06208
| 3
| 2
| 22
| 78.91
|
O=S1(=O)NNC2CC3(NC2C13)C#C
|
C#CC12CC3NNS(=O)(=O)C1C3N2
| false
|
CCC12CC3CCC(C)(C)C1C3C2
|
O=S1(=O)NNC2CC3NC2C31
| 199.235
| 45.8719
| -2.0913
| 4
| 3
| 22
| 70.23
|
CNC1=C(N(O)SC1=O)C(C)(C)N
|
CNc1c(C(C)(C)N)n(O)sc1=O
| false
|
CCC1C(C)CC(C)C1C(C)(C)C
|
O=c1cc[nH]s1
| 203.267
| 52.5236
| 0.3826
| 6
| 3
| 26
| 80.28
|
CC1=C2C(C=C(C)CC2(C)C)=NS1
|
CC1=Cc2nsc(C)c2C(C)(C)C1
| false
|
CC1CC2CCC(C)C2C(C)(C)C1
|
C1=Cc2nscc2CC1
| 193.315
| 58.145
| 3.53612
| 2
| 0
| 28
| 12.89
|
CC1=NC(SN1)=NC=NC=CC=O
|
Cc1nc(=NC=NC=CC=O)s[nH]1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 196.235
| 50.4607
| 0.42122
| 4
| 1
| 21
| 70.47
|
CCNS(=O)(=O)C1(CO1)C(N)CN
|
CCNS(=O)(=O)C1(C(N)CN)CO1
| false
|
CCCC(C)(C)C1(C(C)CC)CC1
|
C1CO1
| 209.271
| 48.3093
| -2.0618
| 5
| 3
| 28
| 110.74
|
NC(C1OC1CCC#C)S(N)(=O)=O
|
C#CCCC1OC1C(N)S(N)(=O)=O
| false
|
CCCCC1CC1C(C)C(C)(C)C
|
C1CO1
| 204.251
| 47.8106
| -1.2595
| 4
| 2
| 25
| 98.71
|
O=CN(OC1=CNSC1=O)C1CC1
|
O=CN(Oc1c[nH]sc1=O)C1CC1
| false
|
CCC(CC1CCCC1C)C1CC1
|
O=c1s[nH]cc1ONC1CC1
| 200.219
| 46.4927
| 0.351
| 4
| 1
| 21
| 62.4
|
NC1=CC(=NO)S(=O)(=O)C2(CC2)O1
|
NC1=CC(=NO)S(=O)(=O)C2(CC2)O1
| true
|
CCC1CC(C)CC2(CC2)C1(C)C
|
N=C1C=COC2(CC2)S1(=O)=O
| 204.207
| 43.4617
| -0.4907
| 6
| 2
| 21
| 101.98
|
CN1CCN(CC1)C1=C(C)C=CS1
|
Cc1ccsc1N1CCN(C)CC1
| false
|
CC1CCC(C2CCCC2C)CC1
|
c1csc(N2CCNCC2)c1
| 196.319
| 58.766
| 1.80832
| 3
| 0
| 29
| 6.48
|
CC1(CC1N)N=C1SNC(C=C)=N1
|
C=Cc1nc(=NC2(C)CC2N)s[nH]1
| false
|
CCC1CCC(CC2(C)CC2C)C1
|
c1nc(=NC2CC2)s[nH]1
| 196.279
| 53.1161
| 0.5046
| 4
| 2
| 25
| 67.06
|
OC1C(CC#C)ONS(=O)(=O)C1=C
|
C#CCC1ONS(=O)(=O)C(=C)C1O
| false
|
CCCC1CCC(C)(C)C(C)C1C
|
C=C1CCONS1(=O)=O
| 203.219
| 45.5253
| -0.8825
| 4
| 2
| 22
| 75.63
|
CC1C=CC=NNC(=S)N(C)C=N1
|
CC1C=CC=NNC(=S)N(C)C=N1
| true
|
CC1CCCCCC(C)C(C)CC1
|
S=C1NC=NCC=CC=NN1
| 196.279
| 59.0827
| 0.7651
| 3
| 1
| 25
| 39.99
|
CC12NCC(=O)C=C1C=CS2(=O)=O
|
CC12NCC(=O)C=C1C=CS2(=O)=O
| true
|
CC1CCC2(C)C(CCC2(C)C)C1
|
O=C1C=C2C=CS(=O)(=O)C2NC1
| 199.231
| 47.5575
| -0.2566
| 4
| 1
| 22
| 63.24
|
CC1C2C1(OC(N)=CS2(=O)=O)C=C
|
C=CC12OC(N)=CS(=O)(=O)C1C2C
| false
|
CCC12CC(C)CC(C)(C)C1C2C
|
O=S1(=O)C=COC2CC21
| 201.247
| 48.1552
| 0.1321
| 4
| 1
| 24
| 69.39
|
OC12CNC1C=NNC(=S)NCC2
|
OC12CCNC(=S)NN=CC1NC2
| false
|
CC1CCCC2CCC2(C)CCC1
|
S=C1NCCC2CNC2C=NN1
| 200.267
| 53.5859
| -1.4571
| 4
| 4
| 25
| 68.68
|
CC1=NNC(=S)N(CCO)C(=C)C1
|
C=C1CC(C)=NNC(=S)N1CCO
| false
|
CCCC1C(C)CCC(C)CC1C
|
C=C1CC=NNC(=S)N1
| 199.279
| 56.3915
| 0.4485
| 3
| 2
| 26
| 47.86
|
NC1=CC(CC2=CCOC2=C)=CS1
|
C=C1OCC=C1Cc1csc(N)c1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C=C1OCC=C1Cc1ccsc1
| 193.271
| 55.6104
| 2.3431
| 3
| 1
| 24
| 35.25
|
CC(N)C(=CC=C)C1=CSN=C1C
|
C=CC=C(c1csnc1C)C(C)N
| false
|
CCCC(C(C)C)C1CCCC1C
|
c1cnsc1
| 194.303
| 58.6744
| 2.36812
| 3
| 1
| 27
| 38.91
|
OC(=O)CC1C2CC(O)(C2)S1(=O)=O
|
O=C(O)CC1C2CC(O)(C2)S1(=O)=O
| false
|
CC(C)CC1C2CC(C)(C2)C1(C)C
|
O=S1(=O)CC2CC1C2
| 206.219
| 42.6344
| -0.6433
| 4
| 2
| 23
| 91.67
|
CN(C(N)=N)C1=CS(=O)(=O)N=C1C
|
CC1=NS(=O)(=O)C=C1N(C)C(=N)N
| false
|
CC(C)C(C)C1CC(C)(C)CC1C
|
O=S1(=O)C=CC=N1
| 202.239
| 49.7889
| -0.54263
| 3
| 2
| 23
| 99.61
|
CCC1=C2N3CC(O)C(C3)C2=CS1
|
CCc1scc2c1N1CC(O)C2C1
| false
|
CCC1CCC2C3CC(CC3C)C12
|
c1scc2c1C1CCN2C1
| 195.287
| 54.6578
| 1.5886
| 3
| 1
| 26
| 23.47
|
CC1(C)C(NCC1=O)C1=NN=NS1
|
CC1(C)C(=O)CNC1c1nnns1
| false
|
CC1CCC(C2CCCC2)C1(C)C
|
O=C1CNC(c2nnns2)C1
| 198.251
| 47.2357
| 0.1727
| 6
| 1
| 23
| 67.77
|
CCS(=O)(=O)C(C#C)C#CCC#C
|
C#CCC#CC(C#C)S(=O)(=O)CC
| false
|
CCCCCC(CC)C(C)(C)CC
| 194.255
| 53.3078
| 0.4496
| 2
| 0
| 23
| 34.14
|
|
CCNC1=CSC(=NC=O)N1NC
|
CCNc1csc(=NC=O)n1NC
| false
|
CCCC1CCC(CCC)C1CC
|
N=c1[nH]ccs1
| 200.267
| 53.3844
| 0.2118
| 5
| 2
| 25
| 58.42
|
CC1=C(C)C=NN=C2NC=C(N1)S2
|
CC1=C(C)NC2=CNC(=NN=C1)S2
| false
|
CC1CCCC2CCC(C2)CC1C
|
C1=CNC2=CNC(=NN=C1)S2
| 194.263
| 56.2464
| 1.3606
| 5
| 2
| 23
| 48.78
|
CN=C1N(O)CC2N1C(=S)NC2=C
|
C=C1NC(=S)N2C(=NC)N(O)CC12
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
C=C1NC(=S)N2C(=N)NCC12
| 198.251
| 52.3522
| -0.2506
| 3
| 2
| 23
| 51.1
|
ON=CC1=CC2=NSC=C2CNC1
|
ON=CC1=Cc2nscc2CNC1
| false
|
CCCC1CCCC2CCCC2C1
|
C1=Cc2nscc2CNC1
| 195.247
| 52.0762
| 1.0897
| 5
| 2
| 22
| 57.51
|
CNC(=O)C(C(O)=O)C1=NC=CS1
|
CNC(=O)C(C(=O)O)c1nccs1
| false
|
CCC(C)C(C(C)C)C1CCCC1
|
c1cscn1
| 200.219
| 46.5575
| 0.0573
| 4
| 2
| 21
| 79.29
|
CCC1ON=CC11CNS(=O)(=O)C1
|
CCC1ON=CC12CNS(=O)(=O)C2
| false
|
CCC1CCCC12CCC(C)(C)C2
|
O=S1(=O)CC2(C=NOC2)CN1
| 204.251
| 47.8785
| -0.2996
| 4
| 1
| 25
| 67.76
|
CS(=O)(=O)N1CC2(NCC2N1)C#C
|
C#CC12CN(S(C)(=O)=O)NC1CN2
| false
|
CCC12CCC1CC(C(C)(C)C)C2
|
C1NNC2CNC12
| 201.251
| 48.0402
| -1.89
| 4
| 2
| 24
| 61.44
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.