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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1COC(=O)C(C)=CS1(=O)=O
|
CCC1COC(=O)C(C)=CS1(=O)=O
| true
|
CCC1CCC(C)C(C)CC1(C)C
|
O=C1C=CS(=O)(=O)CCO1
| 204.247
| 47.7148
| 0.6404
| 4
| 0
| 25
| 60.44
|
CC1=C(CC=CC=O)N(O)C=C1Cl
|
Cc1c(Cl)cn(O)c1CC=CC=O
| false
|
CCCCCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 199.637
| 50.2715
| 1.98482
| 3
| 1
| 23
| 42.23
|
CN1C2C3CC2(C=C)S(=O)(=O)C1C3
|
C=CC12CC3CC(N(C)C31)S2(=O)=O
| false
|
CCC12CC3CC(C(C)C31)C2(C)C
|
O=S1(=O)C2CC3CC1C3N2
| 199.275
| 49.9108
| 0.3897
| 3
| 0
| 26
| 37.38
|
OCCC1(OC1S(=O)(=O)C=C)C=C
|
C=CC1(CCO)OC1S(=O)(=O)C=C
| false
|
CCCC1(CC)CC1C(C)(C)CC
|
C1CO1
| 204.247
| 48.6206
| 0.2082
| 4
| 1
| 25
| 66.9
|
CC1ON=CNC2=C1C(O)=C(O)S2
|
CC1ON=CNc2sc(O)c(O)c21
| false
|
CC1CC2CCCCC(C)C2C1C
|
C1=NOCc2ccsc2N1
| 200.219
| 49.2633
| 1.6057
| 6
| 3
| 21
| 74.08
|
C1C=CC2=C(ON=N2)C2=C1C=NS2
|
C1=Cc2nnoc2-c2sncc2C1
| false
|
C1CC2CCCC2C2CCCC2C1
|
C1=Cc2nnoc2-c2sncc2C1
| 191.215
| 48.144
| 1.7624
| 5
| 0
| 18
| 51.81
|
CC1=C(C)S(=O)(=O)N(C=C)N=CN1
|
C=CN1N=CNC(C)=C(C)S1(=O)=O
| false
|
CCC1CCCC(C)C(C)C1(C)C
|
O=S1(=O)C=CNC=NN1
| 201.251
| 50.9575
| 0.5596
| 4
| 1
| 24
| 61.77
|
NC(=S)NN1C2CC2CCCC1=N
|
N=C1CCCC2CC2N1NC(N)=S
| false
|
CC(C)CC1C(C)CCCC2CC21
|
N=C1CCCC2CC2N1
| 198.295
| 55.2328
| 0.58627
| 2
| 3
| 27
| 65.14
|
OCC12CC=CC1=CCCS2(=O)=O
|
O=S1(=O)CCC=C2C=CCC21CO
| false
|
CCC12CCCC1CCCC2(C)C
|
O=S1(=O)CCC=C2C=CCC21
| 200.259
| 50.0606
| 0.4223
| 3
| 1
| 25
| 54.37
|
CC(C=C)C1=NC2=NSC(C)=C2O1
|
C=CC(C)c1nc2nsc(C)c2o1
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1nc2nscc2o1
| 194.259
| 53.03
| 2.88222
| 4
| 0
| 23
| 38.92
|
CC1N2N=COC(=O)C12S(C)(=O)=O
|
CC1N2N=COC(=O)C12S(C)(=O)=O
| true
|
CC1CCCC2C(C)C12C(C)(C)C
|
O=C1OC=NN2CC12
| 204.207
| 43.4598
| -1.0685
| 6
| 0
| 21
| 75.81
|
C=CC1=CC(=C)OCS(=O)(=O)C1=O
|
C=CC1=CC(=C)OCS(=O)(=O)C1=O
| true
|
CCC1CC(C)CCC(C)(C)C1C
|
C=C1C=CC(=O)S(=O)(=O)CO1
| 200.215
| 47.2988
| 0.5416
| 4
| 0
| 21
| 60.44
|
NCC=C(CO)C1=C(NO)C=CS1
|
NCC=C(CO)c1sccc1NO
| false
|
CCCC(CC)C1CCCC1CC
|
c1ccsc1
| 200.263
| 53.8454
| 0.8836
| 5
| 4
| 25
| 78.51
|
NC1(COC1C1=CSN=C1)C=NO
|
NC1(C=NO)COC1c1cnsc1
| false
|
CCCC1(C)CCC1C1CCCC1
|
c1nscc1C1CCO1
| 199.235
| 48.0039
| 0.3719
| 6
| 2
| 22
| 80.73
|
CN(C)C=C1C=CC(=C)NS1(=O)=O
|
C=C1C=CC(=CN(C)C)S(=O)(=O)N1
| false
|
CC(C)CC1CCC(C)CC1(C)C
|
C=C1C=CC(=C)S(=O)(=O)N1
| 200.263
| 52.1055
| 0.3923
| 3
| 1
| 25
| 49.41
|
NCC1=C2C3C4CC4CN3C2=CS1
|
NCc1scc2c1C1C3CC3CN21
| false
|
CCC1CCC2C3CC4CC4C3C12
|
c1scc2c1C1C3CC3CN21
| 192.287
| 53.8944
| 1.7176
| 3
| 1
| 25
| 29.26
|
OC1C=CC2CC12OC1=NC=CS1
|
OC1C=CC2CC12Oc1nccs1
| false
|
CC1CCC2CC12CC1CCCC1
|
C1=CC2CC2(Oc2nccs2)C1
| 195.243
| 48.7268
| 1.2113
| 4
| 1
| 22
| 42.35
|
CNC1=CC=C(CO)C2=C1SC=C2
|
CNc1ccc(CO)c2ccsc12
| false
|
CCC1CCC(CC)C2CCCC12
|
c1ccc2sccc2c1
| 193.271
| 57.2945
| 2.4353
| 3
| 2
| 24
| 32.26
|
O=C(CC1(NCS1(=O)=O)C#C)C#N
|
C#CC1(CC(=O)C#N)NCS1(=O)=O
| false
|
CCC(C)CC1(CC)CCC1(C)C
|
O=S1(=O)CNC1
| 198.203
| 43.7235
| -1.22582
| 5
| 1
| 19
| 87.03
|
CC1(C)C2CC(CC2C#N)S1(=O)=O
|
CC1(C)C2CC(CC2C#N)S1(=O)=O
| true
|
CCC1CC2CC1C(C)(C)C2(C)C
|
O=S1(=O)CC2CCC1C2
| 199.275
| 48.6138
| 1.11178
| 3
| 0
| 26
| 57.93
|
CN=C1SN(C2=CCCC2)C(N)=N1
|
CN=c1nc(N)n(C2=CCCC2)s1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
N=c1ncn(C2=CCCC2)s1
| 196.279
| 54.1274
| 1.0821
| 5
| 1
| 25
| 56.2
|
NC(=O)C12CN1C(=S)NC(C2)C=C
|
C=CC1CC2(C(N)=O)CN2C(=S)N1
| false
|
CCC1CC(C)C2CC2(C(C)C)C1
|
S=C1NCCC2CN12
| 197.263
| 52.9671
| -0.6411
| 2
| 2
| 24
| 58.13
|
NC(=S)N(C=O)C1=CCCN1C=O
|
NC(=S)N(C=O)C1=CCCN1C=O
| true
|
CCC1CCCC1C(CC)C(C)C
|
C1=CNCC1
| 199.235
| 50.1584
| -0.6081
| 3
| 1
| 22
| 66.64
|
CC(C)C1=C(Cl)C(=O)NC(CN)=C1
|
CC(C)c1cc(CN)[nH]c(=O)c1Cl
| false
|
CCC1CC(C)C(C)C(C(C)C)C1
|
O=c1cccc[nH]1
| 200.669
| 54.0531
| 1.6104
| 2
| 2
| 26
| 58.88
|
C=C1C2=C(CCO2)NC(=S)NC1=N
|
C=C1C(=N)NC(=S)NC2=C1OCC2
| false
|
CC1CC(C)C(C)C2CCCC2C1
|
C=C1C(=N)NC(=S)NC2=C1OCC2
| 195.247
| 53.3311
| 0.62947
| 3
| 3
| 22
| 57.14
|
COC1CCC1S(=O)(=O)N(C)C=C
|
C=CN(C)S(=O)(=O)C1CCC1OC
| false
|
CCC1CCC1C(C)(C)C(C)CC
|
C1CCC1
| 205.279
| 50.6988
| 0.5689
| 3
| 0
| 28
| 46.61
|
CC1=C(OCC2=CSC=C2)C=NS1
|
Cc1sncc1OCc1ccsc1
| false
|
CC1CCCC1CCC1CCCC1
|
c1cc(COc2cnsc2)cs1
| 211.311
| 55.502
| 3.09202
| 4
| 0
| 22
| 22.12
|
CC=CN(CCCC=NN)C(N)=S
|
CC=CN(CCCC=NN)C(N)=S
| true
|
CCCCCCC(CCC)C(C)C
| 200.311
| 60.2188
| 0.7903
| 3
| 2
| 29
| 67.64
|
|
CCC(=C)C(OC)C1=NSC(=O)S1
|
C=C(CC)C(OC)c1nsc(=O)s1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
O=c1scns1
| 217.315
| 55.442
| 2.2185
| 5
| 0
| 24
| 39.19
|
CC(O)C=CC=CC(=O)S(O)(=O)=O
|
CC(O)C=CC=CC(=O)S(=O)(=O)O
| false
|
CC(C)CCCCC(C)C(C)(C)C
| 206.219
| 46.5164
| -0.106
| 4
| 2
| 23
| 91.67
|
|
CC1CC(N1)C(=O)C1=NC(=O)SN1
|
CC1CC(C(=O)c2nc(=O)s[nH]2)N1
| false
|
CC1CCC(C(C)C2CC(C)C2)C1
|
O=C(c1nc(=O)s[nH]1)C1CCN1
| 199.235
| 48.0679
| -0.2355
| 5
| 2
| 22
| 74.85
|
O=CCOCC1=CNC2=C1C=CS2
|
O=CCOCc1c[nH]c2sccc12
| false
|
CCCCCC1CCC2CCCC12
|
c1cc2ccsc2[nH]1
| 195.243
| 51.8957
| 1.9449
| 3
| 1
| 22
| 42.09
|
CN(C)C12CC1C(CC2)S(C)(=O)=O
|
CN(C)C12CCC(S(C)(=O)=O)C1C2
| false
|
CC(C)C12CCC(C(C)(C)C)C1C2
|
C1CC2CC2C1
| 203.307
| 52.3908
| 0.5137
| 3
| 0
| 30
| 37.38
|
CCCC1=CC(C)=C(NC(N)=S)S1
|
CCCc1cc(C)c(NC(N)=S)s1
| false
|
CCCC1CC(C)C(CC(C)C)C1
|
c1ccsc1
| 214.359
| 63.4591
| 2.66452
| 2
| 2
| 27
| 38.05
|
CN(CC=C)C(=S)N1C=NC=C1O
|
C=CCN(C)C(=S)n1cncc1O
| false
|
CCCC(C)C(C)C1CCCC1C
|
c1c[nH]cn1
| 197.263
| 54.7148
| 0.8395
| 4
| 1
| 24
| 41.29
|
CC1=NC=C(Cl)C=C1C(O)CCO
|
Cc1ncc(Cl)cc1C(O)CCO
| false
|
CCCC(C)C1CC(C)CCC1C
|
c1ccncc1
| 201.653
| 50.6466
| 1.45922
| 3
| 2
| 25
| 53.35
|
CC1=C(O)N=C(S1)C1=CCCC1N
|
Cc1sc(C2=CCCC2N)nc1O
| false
|
CC1CC(C2CCCC2C)CC1C
|
C1=C(c2nccs2)CCC1
| 196.275
| 53.7022
| 1.66162
| 4
| 2
| 25
| 59.14
|
OC1CCCC(=O)NS(=O)(=O)CC1
|
O=C1CCCC(O)CCS(=O)(=O)N1
| false
|
CC1CCCC(C)CC(C)(C)CC1
|
O=C1CCCCCCS(=O)(=O)N1
| 207.251
| 46.4043
| -0.6327
| 4
| 2
| 26
| 83.47
|
COCC1=CC(NS(=O)(=O)C1)=NC
|
CN=C1C=C(COC)CS(=O)(=O)N1
| false
|
CCCC1CC(CC)CC(C)(C)C1
|
N=C1C=CCS(=O)(=O)N1
| 204.251
| 50.2405
| -0.4795
| 4
| 1
| 25
| 67.76
|
CNCC(=CC)C(=CC)S(C)(=O)=O
|
CC=C(CNC)C(=CC)S(C)(=O)=O
| false
|
CCCC(CC)C(CC)C(C)(C)C
| 203.307
| 56.2845
| 1.1005
| 3
| 1
| 30
| 46.17
|
|
CON1C=NCC2=C1C(=CS2)C#N
|
CON1C=NCc2scc(C#N)c21
| false
|
CCC1CCCC2CCC(CC)C12
|
C1=NCc2sccc2N1
| 193.231
| 50.718
| 1.52948
| 5
| 0
| 20
| 48.62
|
ON(C=NC(=N)C=C)S(=O)(=O)C#N
|
C=CC(=N)N=CN(O)S(=O)(=O)C#N
| false
|
CCC(C)CCC(C)C(C)(C)CC
| 202.195
| 44.574
| -0.31995
| 5
| 2
| 19
| 117.61
|
|
CNCC1C=NOC(C#C)S1(=O)=O
|
C#CC1ON=CC(CNC)S1(=O)=O
| false
|
CCCC1CCCC(CC)C1(C)C
|
O=S1(=O)CC=NOC1
| 202.235
| 48.8325
| -1.0355
| 5
| 1
| 23
| 67.76
|
OC(=O)C=C1CC2NC2CS1(=O)=O
|
O=C(O)C=C1CC2NC2CS1(=O)=O
| false
|
CC(C)CC1CC2CC2CC1(C)C
|
C=C1CC2NC2CS1(=O)=O
| 203.219
| 44.8343
| -0.8862
| 4
| 2
| 22
| 93.38
|
CC12CS(=O)(=O)C1(O)COC1CC21
|
CC12CS(=O)(=O)C1(O)COC1CC12
| false
|
CC1(C)CC2(C)C3CC3CCC12C
|
O=S1(=O)CC2C3CC3OCC21
| 204.247
| 44.6906
| -0.4716
| 4
| 1
| 25
| 63.6
|
C1OC2CC1C#CC1=NC(C2)=NS1
|
C1#CC2COC(Cc3nsc1n3)C2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1#CC2COC(Cc3nsc1n3)C2
| 192.243
| 48.338
| 0.8508
| 4
| 0
| 21
| 35.01
|
CC1CCC2=CSC(CC(=O)O1)=C2
|
CC1CCc2csc(c2)CC(=O)O1
| false
|
CC1CCC2CCC(CC(C)C1)C2
|
O=C1Cc2cc(cs2)CCCO1
| 196.271
| 51.898
| 2.1685
| 3
| 0
| 25
| 26.3
|
C=CCC1=C(OCS(=O)(=O)C1)C#C
|
C#CC1=C(CC=C)CS(=O)(=O)CO1
| false
|
CCCC1CC(C)(C)CCC1CC
|
O=S1(=O)CC=COC1
| 198.243
| 50.4118
| 0.8523
| 3
| 0
| 23
| 43.37
|
CCC1(C)C2C3C(N)CN3C(=S)N12
|
CCC1(C)C2C3C(N)CN3C(=S)N21
| false
|
CCC1(C)C2C(C)C3CC(C)C3C21
|
S=C1N2CCC2C2CN12
| 197.307
| 55.3904
| 0.1493
| 2
| 1
| 28
| 32.27
|
CN1CC(=O)C11CC2NC1S2(=O)=O
|
CN1CC(=O)C12CC1NC2S1(=O)=O
| false
|
CC1CC(C)C12CC1CC2C1(C)C
|
O=C1CNC12CC1NC2S1(=O)=O
| 202.235
| 44.6165
| -1.6864
| 5
| 1
| 23
| 66.48
|
COS(=O)(=O)C1(CC1)OC(=O)C#C
|
C#CC(=O)OC1(S(=O)(=O)OC)CC1
| false
|
CCC(C)CC1(C(C)(C)CC)CC1
|
C1CC1
| 204.203
| 42.8188
| -0.3709
| 5
| 0
| 21
| 69.67
|
CC1CC2C(CS2(=O)=O)C2CCC12
|
CC1CC2C(CS2(=O)=O)C2CCC12
| true
|
CC1CC2C(CC2(C)C)C2CCC12
|
O=S1(=O)CC2C3CCC3CCC21
| 200.303
| 51.0598
| 1.4656
| 2
| 0
| 29
| 34.14
|
ClC1=CC=CC2=C1CC=CCNC2
|
Clc1cccc2c1CC=CCNC2
| false
|
CC1CCCC2CCCCCCC12
|
C1=CCc2ccccc2CNC1
| 193.677
| 56.0027
| 2.5419
| 1
| 1
| 25
| 12.03
|
C=CCNC1(CC1)S(=O)(=O)N1CC1
|
C=CCNC1(S(=O)(=O)N2CC2)CC1
| false
|
CCCCC1(C(C)(C)C2CC2)CC1
|
O=S(=O)(C1CC1)N1CC1
| 202.279
| 50.6575
| -0.1025
| 3
| 1
| 27
| 49.18
|
CC1C2NCC1(O)C(=C)CS2(=O)=O
|
C=C1CS(=O)(=O)C2NCC1(O)C2C
| false
|
CC1CC(C)(C)C2CCC1(C)C2C
|
C=C1CS(=O)(=O)C2CC1CN2
| 203.263
| 48.8313
| -0.7325
| 4
| 2
| 26
| 66.4
|
CNC1=NC2=C(OC=C2C)C=C1Cl
|
CNc1nc2c(C)coc2cc1Cl
| false
|
CCC1CC2C(C)CCC2CC1C
|
c1cnc2ccoc2c1
| 196.637
| 53.3027
| 2.83132
| 3
| 1
| 22
| 38.06
|
NS(=O)(=O)C1OC2CC(O)CNC12
|
NS(=O)(=O)C1OC2CC(O)CNC21
| false
|
CC1CCC2C(C1)CC2C(C)(C)C
|
C1CNC2COC2C1
| 208.239
| 44.1827
| -2.2774
| 5
| 3
| 25
| 101.65
|
OC1C2CC1C(O2)C1CNS1(=O)=O
|
O=S1(=O)NCC1C1OC2CC1C2O
| false
|
CC1C2CC1C(C1CCC1(C)C)C2
|
O=S1(=O)NCC1C1OC2CC1C2
| 205.235
| 43.4853
| -1.5638
| 4
| 2
| 24
| 75.63
|
CC#CC(N)C#CC1=NC=C(O)S1
|
CC#CC(N)C#Cc1ncc(O)s1
| false
|
CCCC(C)CCC1CCC(C)C1
|
c1cscn1
| 192.243
| 52.0822
| 0.5508
| 4
| 2
| 21
| 59.14
|
CCC1=CC=CC2(CC2)OS1(=O)=O
|
CCC1=CC=CC2(CC2)OS1(=O)=O
| true
|
CCC1CCCC2(CC2)CC1(C)C
|
O=S1(=O)C=CC=CC2(CC2)O1
| 200.259
| 49.4838
| 1.7291
| 3
| 0
| 25
| 43.37
|
CC12CC3C1S(=O)(=O)NC3C1CC21
|
CC12CC3C(NS(=O)(=O)C31)C1CC12
| false
|
CC1(C)CC2C3CC3C3(C)CC2C13
|
O=S1(=O)NC2C3CC3C3CC2C31
| 199.275
| 47.4425
| 0.3325
| 2
| 1
| 26
| 46.17
|
C=C1CCC2CC2CC2=C1N=NS2
|
C=C1CCC2CC2Cc2snnc21
| false
|
CC1CCC2CC2CC2CCCC12
|
C=C1CCC2CC2Cc2snnc21
| 192.287
| 53.478
| 2.5237
| 3
| 0
| 25
| 25.78
|
CCN(C)S(=O)(=O)C(CO)C#CC
|
CC#CC(CO)S(=O)(=O)N(C)CC
| false
|
CCCC(CC)C(C)(C)C(C)CC
| 205.279
| 51.5476
| -0.3479
| 3
| 1
| 28
| 57.61
|
|
O=S1(=O)NCC1OCC1NCC=C1
|
O=S1(=O)NCC1OCC1C=CCN1
| false
|
CC1(C)CCC1CCC1CCCC1
|
O=S1(=O)NCC1OCC1C=CCN1
| 204.251
| 47.5932
| -1.2099
| 4
| 2
| 25
| 67.43
|
CCC1(N)C(C)=CC2=C1NSC2=N
|
CCC1(N)C(C)=Cc2c1[nH]sc2=N
| false
|
CCC1(C)C(C)CC2C(C)CCC21
|
N=c1s[nH]c2c1C=CC2
| 195.291
| 54.3318
| 1.53657
| 3
| 3
| 26
| 65.66
|
CC(C)(C#N)C1=COC(=O)S1(=O)=O
|
CC(C)(C#N)C1=COC(=O)S1(=O)=O
| true
|
CCC(C)(C)C1CCC(C)C1(C)C
|
O=C1OC=CS1(=O)=O
| 201.203
| 42.8778
| 0.94258
| 5
| 0
| 20
| 84.23
|
CC1CC2C(CC2=O)S(=O)(=O)N1C
|
CC1CC2C(=O)CC2S(=O)(=O)N1C
| false
|
CC1CC2C1CC(C)C(C)C2(C)C
|
O=C1CC2C1CCNS2(=O)=O
| 203.263
| 47.6638
| -0.0022
| 3
| 0
| 26
| 54.45
|
C=C1C=NOC1COC1=NC=CS1
|
C=C1C=NOC1COc1nccs1
| false
|
CC1CCCC1CCC1CCCC1
|
C=C1C=NOC1COc1nccs1
| 196.231
| 50.114
| 1.4627
| 5
| 0
| 21
| 43.71
|
CC1OC1C1N2C(=S)NCC12CO
|
CC1OC1C1N2C(=S)NCC12CO
| true
|
CCC12CCC(C)C1C2C1CC1C
|
S=C1NCC2C(C3CO3)N12
| 200.263
| 50.3795
| -0.9229
| 3
| 2
| 25
| 47.8
|
ClC1=C2N(C=CNC2=O)C(=O)C=C1
|
O=c1[nH]ccn2c(=O)ccc(Cl)c12
| false
|
CC1CCC(C)C2C(C)CCCC12
|
O=c1[nH]ccn2c(=O)cccc12
| 196.593
| 49.2977
| 0.6412
| 3
| 1
| 18
| 54.34
|
CON=CC1=CSC=C1N(N)C=O
|
CON=Cc1cscc1N(N)C=O
| false
|
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 199.235
| 51.6524
| 0.5649
| 5
| 1
| 22
| 67.92
|
C=COCOCCCC1=CN=CS1
|
C=COCOCCCc1cncs1
| false
|
CCCCCCCCC1CCCC1
|
c1cscn1
| 199.275
| 52.536
| 2.2099
| 4
| 0
| 26
| 31.35
|
N=C1N=CC2=C1C(CN1CC1)=NS2
|
N=C1N=Cc2snc(CN3CC3)c21
| false
|
CC1CCC2CCC(CC3CC3)C12
|
N=C1N=Cc2snc(CN3CC3)c21
| 192.247
| 51.8137
| 0.71657
| 4
| 1
| 21
| 52.11
|
CN1CCC(=C)C1(C)C1=NN=CS1
|
C=C1CCN(C)C1(C)c1nncs1
| false
|
CC1CCC(C)C1(C)C1CCCC1
|
C=C1CCNC1c1nncs1
| 195.291
| 53.648
| 1.645
| 4
| 0
| 26
| 29.02
|
CS(=O)(=O)C12CC3C4C3N(CC14)C2
|
CS(=O)(=O)C12CC3C4C3N(CC41)C2
| false
|
CC(C)(C)C12CC3CC1C1C(C2)C31
|
C1C2CN3CC2C2C1C23
| 199.275
| 48.0228
| -0.2665
| 3
| 0
| 26
| 37.38
|
CC12CN1C1C(C=CS1(=O)=O)C2O
|
CC12CN1C1C(C=CS1(=O)=O)C2O
| true
|
CC1C2CCC(C)(C)C2C2CC12C
|
O=S1(=O)C=CC2CC3CN3C21
| 201.247
| 46.4556
| -0.6804
| 4
| 1
| 24
| 57.38
|
O=S(=O)(OCC1CO1)C1CC1C#C
|
C#CC1CC1S(=O)(=O)OCC1CO1
| false
|
CCC1CC1C(C)(C)CCC1CC1
|
O=S(=O)(OCC1CO1)C1CC1
| 202.231
| 45.3398
| -0.2467
| 4
| 0
| 23
| 55.9
|
C=NNC1C=CNS(=O)(=O)C11CO1
|
C=NNC1C=CNS(=O)(=O)C12CO2
| false
|
CCCC1CCCC(C)(C)C12CC2
|
O=S1(=O)NC=CCC12CO2
| 203.223
| 46.3512
| -1.2666
| 5
| 2
| 22
| 83.09
|
O=S1(=O)NC2CNCC12CC1CO1
|
O=S1(=O)NC2CNCC21CC1CO1
| false
|
CC1(C)CC2CCCC21CC1CC1
|
O=S1(=O)NC2CNCC21CC1CO1
| 204.251
| 45.8012
| -1.5811
| 4
| 2
| 25
| 70.73
|
O=C1NSC=C1C1=NOCC2CN12
|
O=c1[nH]scc1C1=NOCC2CN12
| false
|
CC1CCCC1C1CCCC2CC21
|
O=c1[nH]scc1C1=NOCC2CN12
| 197.219
| 47.9227
| -0.1876
| 5
| 1
| 20
| 57.46
|
NC1=C2C=NS(=O)(=O)N=C2OC1=C
|
C=c1oc2c(c1N)C=NS(=O)(=O)N=2
| false
|
CC1CC2CC(C)(C)CCC2C1C
|
C=c1cc2c(o1)=NS(=O)(=O)N=C2
| 199.191
| 45.9372
| -1.431
| 4
| 1
| 18
| 98.02
|
C=C1C(C=O)=C(NC=N)OS1(=O)=O
|
C=C1C(C=O)=C(NC=N)OS1(=O)=O
| true
|
CCCC1CC(C)(C)C(C)C1CC
|
C=C1C=COS1(=O)=O
| 202.191
| 44.1542
| -0.53273
| 5
| 2
| 19
| 96.32
|
CC1(C)C(OC=C)C2=CSC(=O)N12
|
C=COC1c2csc(=O)n2C1(C)C
| false
|
CCCC1C2CCC(C)C2C1(C)C
|
O=c1scc2n1CC2
| 197.259
| 51.924
| 1.8597
| 4
| 0
| 24
| 31.23
|
CC=C1C(N)C(=O)ON1S(C)(=O)=O
|
CC=C1C(N)C(=O)ON1S(C)(=O)=O
| true
|
CCC1C(C)C(C)CC1C(C)(C)C
|
C=C1CC(=O)ON1
| 206.223
| 44.5072
| -1.0491
| 5
| 1
| 23
| 89.7
|
CCN=C1SC(=O)N2OC=CCN12
|
CCN=c1sc(=O)n2n1CC=CO2
| false
|
CCCC1CC(C)C2CCCCC12
|
N=c1sc(=O)n2n1CC=CO2
| 199.235
| 48.393
| -0.4122
| 6
| 0
| 22
| 48.52
|
CCC(C)(N)CC1=CC(Cl)=C(N)S1
|
CCC(C)(N)Cc1cc(Cl)c(N)s1
| false
|
CCC(C)(C)CC1CC(C)C(C)C1
|
c1ccsc1
| 218.753
| 60.3288
| 2.6536
| 3
| 2
| 28
| 52.04
|
CC1OC=C(CC2=NC=NS2)C1N
|
CC1OC=C(Cc2ncns2)C1N
| false
|
CC1CCC(CC2CCCC2)C1C
|
C1=C(Cc2ncns2)CCO1
| 197.263
| 50.2184
| 0.7105
| 5
| 1
| 24
| 61.03
|
NCC1=C(N=NS1)C1=CCC(N)C1
|
NCc1snnc1C1=CCC(N)C1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C1=C(c2csnn2)CCC1
| 196.279
| 52.9868
| 0.5013
| 5
| 2
| 25
| 77.82
|
CC12CS(=O)(=O)C1C(NCC2)C=C
|
C=CC1NCCC2(C)CS(=O)(=O)C12
| false
|
CCC1CCCC2(C)CC(C)(C)C12
|
O=S1(=O)CC2CCNCC21
| 201.291
| 52.2865
| 0.3376
| 3
| 1
| 28
| 46.17
|
CN1NC(=O)C(CN)C2=C1SC=N2
|
CN1NC(=O)C(CN)c2ncsc21
| false
|
CCC1C(C)CC(C)C2CCCC12
|
O=C1Cc2ncsc2NN1
| 198.251
| 50.4551
| -0.3336
| 5
| 2
| 23
| 71.25
|
CCC1=C2C(OC1)C(=N)NS2(=O)=O
|
CCC1=C2C(OC1)C(=N)NS2(=O)=O
| true
|
CCC1CCC2C(C)CC(C)(C)C12
|
N=C1NS(=O)(=O)C2=CCOC12
| 202.235
| 46.8392
| -0.04043
| 4
| 2
| 23
| 79.25
|
CCC(=CC)C1NS(=O)(=O)OC1C
|
CC=C(CC)C1NS(=O)(=O)OC1C
| false
|
CCC(CC)C1CC(C)(C)CC1C
|
O=S1(=O)NCCO1
| 205.279
| 50.4385
| 0.9644
| 3
| 1
| 28
| 55.4
|
CC(C)C1=CN2N(C1)C=C(Cl)C2=N
|
CC(C)C1=Cn2c(=N)c(Cl)cn2C1
| false
|
CC(C)C1CC2CC(C)C(C)C2C1
|
N=c1ccn2n1C=CC2
| 197.669
| 52.3977
| 1.93297
| 3
| 1
| 25
| 33.71
|
CC(CC1=CC(Cl)=C(C)N=N1)C=O
|
Cc1nnc(CC(C)C=O)cc1Cl
| false
|
CCC(C)CC1CCC(C)C(C)C1
|
c1ccnnc1
| 198.653
| 50.711
| 1.81592
| 3
| 0
| 24
| 42.85
|
O=S1(=O)CCC23CCC(CC2=C1)N3
|
O=S1(=O)C=C2CC3CCC2(CC1)N3
| false
|
CC1(C)CCC23CCC(CC2C1)C3
|
O=S1(=O)C=C2CC3CCC2(CC1)N3
| 199.275
| 49.9925
| 0.5833
| 3
| 1
| 26
| 46.17
|
COC1=NC(=NS1)C(=CC)C1CC1
|
CC=C(c1nsc(OC)n1)C1CC1
| false
|
CCC1CCC(C(CC)C2CC2)C1
|
C=C(c1ncsn1)C1CC1
| 196.275
| 52.836
| 2.36
| 4
| 0
| 25
| 35.01
|
CCC1CC2C1OS(=O)(=O)C2C=C
|
C=CC1C2CC(CC)C2OS1(=O)=O
| false
|
CCC1CC2C1CC(C)(C)C2CC
|
O=S1(=O)CC2CCC2O1
| 202.275
| 49.6658
| 1.3157
| 3
| 0
| 27
| 43.37
|
CCC1=NSC2=C1N=NN2C(C)=O
|
CCc1nsc2c1nnn2C(C)=O
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1nsc2[nH]nnc12
| 196.235
| 48.8785
| 1.1103
| 6
| 0
| 21
| 60.67
|
CC(C)(CCN)C(=O)NS(C)(=O)=O
|
CC(C)(CCN)C(=O)NS(C)(=O)=O
| true
|
CCCC(C)(C)C(C)CC(C)(C)C
| 208.283
| 50.4389
| -0.5628
| 4
| 2
| 29
| 89.26
|
|
C=CC1(C#N)C2NC2C2=C1SN=C2
|
C=CC1(C#N)c2sncc2C2NC21
| false
|
CCC1(CC)C2CCCC2C2CC21
|
c1nsc2c1C1NC1C2
| 189.243
| 49.2667
| 1.11698
| 4
| 1
| 20
| 58.62
|
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