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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(C1CO1)N1CC2CCC2O1
|
O=S(=O)(C1CO1)N1CC2CCC2O1
| true
|
CC(C)(C1CC1)C1CC2CCC2C1
|
O=S(=O)(C1CO1)N1CC2CCC2O1
| 205.235
| 42.9628
| -0.3017
| 4
| 0
| 24
| 59.14
|
O=C1C=CNN1C1=NSC(=C1)C#C
|
C#Cc1cc(-n2[nH]ccc2=O)ns1
| false
|
CCC1CCC(C2CCCC2C)C1
|
O=c1cc[nH]n1-c1ccsn1
| 191.215
| 49.9967
| 0.6034
| 4
| 1
| 18
| 50.68
|
NCC1C=CNS(=O)(=O)CN2CC12
|
NCC1C=CNS(=O)(=O)CN2CC12
| true
|
CCC1CCCC(C)(C)CC2CC12
|
O=S1(=O)CN2CC2CC=CN1
| 203.267
| 49.1009
| -1.3503
| 4
| 2
| 26
| 75.2
|
NC1CC2CC3CC2(C1)OS3(=O)=O
|
NC1CC2CC3CC2(C1)OS3(=O)=O
| true
|
CC1CC2CC3CC2(C1)CC3(C)C
|
O=S1(=O)OC23CCCC2CC1C3
| 203.263
| 46.4572
| -0.0151
| 4
| 1
| 26
| 69.39
|
ON=C1NC(=O)S(=O)(=O)C(=C)C=C1
|
C=C1C=CC(=NO)NC(=O)S1(=O)=O
| false
|
CCC1CCC(C)C(C)(C)C(C)C1
|
C=C1C=CC(=N)NC(=O)S1(=O)=O
| 202.191
| 44.953
| -0.018
| 5
| 2
| 19
| 95.83
|
CC=C1C=CC2NC1C1=C2SN=C1
|
CC=C1C=CC2NC1c1cnsc12
| false
|
CCC1CCC2CC1C1CCCC21
|
C=C1C=CC2NC1c1cnsc12
| 190.271
| 53.6287
| 2.3446
| 3
| 1
| 23
| 24.92
|
CC1CC2C(OCCS2(=O)=O)C=C1
|
CC1C=CC2OCCS(=O)(=O)C2C1
| false
|
CC1CCC2CCCC(C)(C)C2C1
|
O=S1(=O)CCOC2C=CCCC21
| 202.275
| 50.2358
| 0.7646
| 3
| 0
| 27
| 43.37
|
C=CC1CC=NNCC2=CC1=CS2
|
C=CC1CC=NNCc2cc1cs2
| false
|
CCC1CCCCCC2CCC1C2
|
C1=NNCc2cc(cs2)CC1
| 192.287
| 57.2057
| 2.4968
| 3
| 1
| 25
| 24.39
|
CC=C(C)C1=C(C=O)N(C)C=C1Cl
|
CC=C(C)c1c(Cl)cn(C)c1C=O
| false
|
CCC(C)C1C(C)CC(C)C1CC
|
c1cc[nH]c1
| 197.665
| 55.1355
| 2.9142
| 2
| 0
| 25
| 22
|
NC1=C(CCC#CCC#C)SN=C1
|
C#CCC#CCCc1sncc1N
| false
|
CCCCCCCC1CCCC1C
|
c1cnsc1
| 190.271
| 56.0734
| 1.6846
| 3
| 1
| 23
| 38.91
|
CNC1=NC2=C(CCNC(=S)N2)O1
|
CNc1nc2c(o1)CCNC(=S)N2
| false
|
CCC1CC2CCCC(C)CC2C1
|
S=C1NCCc2ocnc2N1
| 198.251
| 53.9771
| 0.5588
| 4
| 3
| 23
| 62.12
|
CC=CNS(=O)(=O)C1=CC(=O)OC1
|
CC=CNS(=O)(=O)C1=CC(=O)OC1
| true
|
CCCCC(C)(C)C1CCC(C)C1
|
O=C1C=CCO1
| 203.219
| 45.9115
| -0.1199
| 4
| 1
| 22
| 72.47
|
CN(C)C(=N)OCCNS(C)(=O)=O
|
CN(C)C(=N)OCCNS(C)(=O)=O
| true
|
CC(C)C(C)CCCCC(C)(C)C
| 209.271
| 50.2122
| -0.95143
| 4
| 2
| 28
| 82.49
|
|
CON=C1OC2=C(N=CS2)C(N)=C1
|
CON=c1cc(N)c2ncsc2o1
| false
|
CCCC1CC(C)C2CCCC2C1
|
N=c1ccc2ncsc2o1
| 197.219
| 48.8704
| 0.9336
| 6
| 1
| 20
| 73.64
|
CNCCCCNCC1=CSN=C1
|
CNCCCCNCc1cnsc1
| false
|
CCCCCCCCC1CCCC1
|
c1cnsc1
| 199.323
| 56.9814
| 1.2323
| 4
| 2
| 30
| 36.95
|
CC(C)(C)S(=O)(=O)OC(C=O)C#N
|
CC(C)(C)S(=O)(=O)OC(C#N)C=O
| false
|
CCC(CC)CC(C)(C)C(C)(C)C
| 205.235
| 45.2228
| 0.22238
| 5
| 0
| 24
| 84.23
|
|
CCC12CC(CS1(=O)=O)CN=C2N
|
CCC12CC(CN=C1N)CS2(=O)=O
| false
|
CCC12CC(CCC1C)CC2(C)C
|
O=S1(=O)CC2CN=CC1C2
| 202.279
| 51.4052
| -0.0593
| 4
| 1
| 27
| 72.52
|
CCNC(=S)NC1CC(C1)N(C)C
|
CCNC(=S)NC1CC(N(C)C)C1
| false
|
CCCC(C)CC1CC(C(C)C)C1
|
C1CCC1
| 201.339
| 59.9074
| 0.563
| 2
| 2
| 32
| 27.3
|
CC1N2CC1(N)C1=C2SC(CO)=C1
|
CC1N2CC1(N)c1cc(CO)sc12
| false
|
CCC1CC2C3CC(C)(C3C)C2C1
|
c1cc2c(s1)N1CC2C1
| 196.275
| 52.9152
| 0.6165
| 4
| 2
| 25
| 49.49
|
O=C1SN2CC3NN=CC3CC2=C1
|
O=c1cc2n(s1)CC1NN=CC1C2
| false
|
CC1CC2CC3CCCC3CC2C1
|
O=c1cc2n(s1)CC1NN=CC1C2
| 195.247
| 51.1887
| 0.0397
| 5
| 1
| 22
| 46.39
|
O=C1NC2CC3NS(=O)(=O)OC1C23
|
O=C1NC2CC3NS(=O)(=O)OC1C23
| true
|
CC1CC2CC3CC(C)(C)CC1C23
|
O=C1NC2CC3NS(=O)(=O)OC1C23
| 204.207
| 40.7542
| -1.8935
| 4
| 2
| 21
| 84.5
|
CC#CC=C(C=C)C1=CSC(=O)N1
|
C=CC(=CC#CC)c1csc(=O)[nH]1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1[nH]ccs1
| 191.255
| 56.5637
| 2.0291
| 2
| 1
| 22
| 32.86
|
CC(=N)NN1CC2OC(C1)S2(=O)=O
|
CC(=N)NN1CC2OC(C1)S2(=O)=O
| true
|
CC(C)CC1CC2CC(C1)C2(C)C
|
O=S1(=O)C2CNCC1O2
| 205.239
| 45.6902
| -1.09903
| 5
| 2
| 24
| 82.49
|
CC=COC1=C(O)SN=C1NN=C
|
C=NNc1nsc(O)c1OC=CC
| false
|
CCCCC1C(C)CCC1CCC
|
c1cnsc1
| 199.235
| 52.3925
| 1.7886
| 6
| 2
| 22
| 66.74
|
CC(CC(O)CN)C1=CSC(C)=N1
|
Cc1nc(C(C)CC(O)CN)cs1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1cscn1
| 200.307
| 54.9442
| 1.26472
| 4
| 2
| 29
| 59.14
|
CN=C1OC(CS(C)(=O)=O)CN1O
|
CN=C1OC(CS(C)(=O)=O)CN1O
| true
|
CCC1CC(CC(C)(C)C)CC1C
|
N=C1NCCO1
| 208.239
| 46.4353
| -0.8932
| 5
| 1
| 25
| 79.2
|
ClC1=COC=C1C1CC1OCC#C
|
C#CCOC1CC1c1cocc1Cl
| false
|
CCCCC1CC1C1CCCC1C
|
c1cc(C2CC2)co1
| 196.633
| 49.649
| 2.4387
| 2
| 0
| 22
| 22.37
|
NC1C(O)C2CC1C1=C2NC(=O)S1
|
NC1C2CC(c3[nH]c(=O)sc32)C1O
| false
|
CC1CC2C3CC(C(C)C3C)C2C1
|
O=c1[nH]c2c(s1)C1CCC2C1
| 198.247
| 49.0209
| -0.2909
| 4
| 3
| 23
| 79.11
|
CCC(N)CNC(C)CS(O)(=O)=O
|
CCC(N)CNC(C)CS(=O)(=O)O
| false
|
CCC(C)CCC(C)CC(C)(C)C
| 210.299
| 52.1467
| -0.4104
| 4
| 3
| 31
| 92.42
|
|
O=S1(=O)OCC(=CC=C1)C1CCC1
|
O=S1(=O)C=CC=C(C2CCC2)CO1
| false
|
CC1(C)CCCC(C2CCC2)CC1
|
O=S1(=O)C=CC=C(C2CCC2)CO1
| 200.259
| 49.4358
| 1.5866
| 3
| 0
| 25
| 43.37
|
CCC1=CC(N)C2=C(NC(=O)S2)O1
|
CCC1=CC(N)c2sc(=O)[nH]c2O1
| false
|
CCC1CC(C)C2CC(C)CC2C1
|
O=c1[nH]c2c(s1)CC=CO2
| 198.247
| 50.8701
| 1.1225
| 4
| 2
| 23
| 68.11
|
CN1C(C#C)C1C1=NC(C)=C(C)S1
|
C#CC1C(c2nc(C)c(C)s2)N1C
| false
|
CCC1C(C)C1C1CC(C)C(C)C1
|
c1csc(C2CN2)n1
| 192.287
| 54.713
| 1.74824
| 3
| 0
| 25
| 15.9
|
CC1CNC2C(N)C12N(C)C(N)=S
|
CC1CNC2C(N)C12N(C)C(N)=S
| true
|
CC(C)C(C)C12C(C)CCC1C2C
|
C1CC2CC2N1
| 200.311
| 56.2095
| -1.1506
| 3
| 3
| 29
| 67.31
|
COC(C)C1C2C(O)C2OS1(=O)=O
|
COC(C)C1C2C(O)C2OS1(=O)=O
| true
|
CCC(C)C1C2C(C)C2CC1(C)C
|
O=S1(=O)CC2CC2O1
| 208.235
| 43.5486
| -0.8908
| 5
| 1
| 25
| 72.83
|
CC(C)=CC#CC1=CSC(N)=C1C
|
CC(C)=CC#Cc1csc(N)c1C
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1ccsc1
| 191.299
| 59.7774
| 2.95642
| 2
| 1
| 26
| 26.02
|
CCCCON1C(N)=CSC1=NC
|
CCCCOn1c(N)csc1=NC
| false
|
CCCCCC1C(C)CCC1CC
|
N=c1[nH]ccs1
| 201.295
| 54.5634
| 0.891
| 5
| 1
| 28
| 52.54
|
CNCC1=C2N=CSC2=C(O)N1C
|
CNCc1c2ncsc2c(O)n1C
| false
|
CCCC1C(C)C(C)C2CCCC12
|
c1nc2c[nH]cc2s1
| 197.263
| 53.0195
| 1.0598
| 5
| 2
| 24
| 50.08
|
CNC1CCCS(=O)(=O)C1CC#C
|
C#CCC1C(NC)CCCS1(=O)=O
| false
|
CCCC1C(CC)CCCC1(C)C
|
O=S1(=O)CCCCC1
| 201.291
| 53.1065
| 0.1749
| 3
| 1
| 28
| 46.17
|
CCCC1C(O)C1(OC)S(N)(=O)=O
|
CCCC1C(O)C1(OC)S(N)(=O)=O
| true
|
CCCC1C(C)C1(CC)C(C)(C)C
|
C1CC1
| 209.267
| 47.252
| -0.5916
| 4
| 2
| 28
| 89.62
|
NC1CC2(COC(=C)C2)OS1(=O)=O
|
C=C1CC2(CO1)CC(N)S(=O)(=O)O2
| false
|
CC1CCC2(C1)CC(C)C(C)(C)C2
|
C=C1CC2(CCS(=O)(=O)O2)CO1
| 205.235
| 45.0372
| -0.3059
| 5
| 1
| 24
| 78.62
|
CN1SC(=O)C2=C1C=C(C)C2CO
|
CC1=Cc2c(c(=O)sn2C)C1CO
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
O=c1s[nH]c2c1CC=C2
| 197.259
| 53.0378
| 0.9396
| 4
| 1
| 24
| 42.23
|
CONS(=O)(=O)CC(=C)N=C(C)N
|
C=C(CS(=O)(=O)NOC)N=C(C)N
| false
|
CCCC(C)(C)CC(C)CC(C)C
| 207.255
| 50.3679
| -0.642
| 4
| 2
| 26
| 93.78
|
|
NC(=N)C1=NSN=C1C1CC(=O)C1
|
N=C(N)c1nsnc1C1CC(=O)C1
| false
|
CC1CC(C2CCCC2C(C)C)C1
|
O=C1CC(c2cnsn2)C1
| 196.235
| 47.9071
| 0.26867
| 5
| 2
| 21
| 92.72
|
COC1OC2=CSC(=O)N2CC1C
|
COC1Oc2csc(=O)n2CC1C
| false
|
CCC1CC2CCC(C)C2CC1C
|
O=c1scc2n1CCCO2
| 201.247
| 49.168
| 0.9108
| 5
| 0
| 24
| 40.46
|
OC1C2N(CC3=C2SC=N3)NC1=O
|
O=C1NN2Cc3ncsc3C2C1O
| false
|
CC1CC2CC3CCCC3C2C1C
|
O=C1CC2c3scnc3CN2N1
| 197.219
| 44.5475
| -0.5945
| 5
| 2
| 20
| 65.46
|
CCS(=O)(=O)N1CCC(N)CC1=O
|
CCS(=O)(=O)N1CCC(N)CC1=O
| true
|
CCC(C)(C)C1CCC(C)CC1C
|
O=C1CCCCN1
| 206.267
| 48.3832
| -0.7142
| 4
| 1
| 27
| 80.47
|
CCC1=C(N=CS1)C1=C(N)N=NS1
|
CCc1scnc1-c1snnc1N
| false
|
CCC1CCCC1C1CCCC1C
|
c1nc(-c2cnns2)cs1
| 212.303
| 54.8074
| 1.8062
| 6
| 1
| 21
| 64.69
|
NCC1(CC2=C(SN=C12)C=C)C=C
|
C=Cc1snc2c1CC2(C=C)CN
| false
|
CCC1CCC2C1CC2(CC)CC
|
c1snc2c1CC2
| 192.287
| 56.8384
| 1.7247
| 3
| 1
| 25
| 38.91
|
CC=CC1CN(C)CS(=O)(=O)N1O
|
CC=CC1CN(C)CS(=O)(=O)N1O
| true
|
CCCC1CC(C)CC(C)(C)C1C
|
O=S1(=O)CNCCN1
| 206.267
| 48.6443
| -0.145
| 4
| 1
| 27
| 60.85
|
COCC12CC(C1)CS(=O)(=O)N2N
|
COCC12CC(C1)CS(=O)(=O)N2N
| true
|
CCCC12CC(CC(C)(C)C1C)C2
|
O=S1(=O)CC2CC(C2)N1
| 206.267
| 47.1442
| -0.6993
| 4
| 1
| 27
| 72.63
|
CC1CC2C1CS(=O)(=O)NC2CO
|
CC1CC2C(CO)NS(=O)(=O)CC12
| false
|
CCC1CC(C)(C)CC2C(C)CC12
|
O=S1(=O)CC2CCC2CN1
| 205.279
| 48.5573
| -0.4475
| 3
| 2
| 28
| 66.4
|
CCN1SC(=O)C2=C1C(N)C(C)O2
|
CCn1sc(=O)c2c1C(N)C(C)O2
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
O=c1s[nH]c2c1OCC2
| 200.263
| 51.2714
| 0.7104
| 5
| 1
| 25
| 57.25
|
OC1=CC2=NCC(C=O)(C#N)N2S1
|
N#CC1(C=O)CN=C2C=C(O)SN21
| false
|
CCC1(CC)CCC2CC(C)CC21
|
C1=CC2=NCCN2S1
| 195.203
| 46.8518
| 0.22298
| 6
| 1
| 18
| 76.69
|
CC1ON2C(=S)NCC=C2C2NC12
|
CC1ON2C(=S)NCC=C2C2NC12
| true
|
CC1CCCC2C1CC(C)C1CC12
|
S=C1NCC=C2C3NC3CON12
| 197.263
| 51.7814
| -0.2655
| 3
| 2
| 24
| 46.44
|
CC(=C)CON1SC=C(C#C)C1=N
|
C#Cc1csn(OCC(=C)C)c1=N
| false
|
CCC1CCC(CCC(C)C)C1C
|
N=c1ccs[nH]1
| 194.259
| 52.3597
| 1.01507
| 4
| 1
| 23
| 38.01
|
NC1=NC2=CSC(C(O)C=O)=C2C1
|
NC1=Nc2csc(C(O)C=O)c2C1
| false
|
CCC(C)C1CCC2CC(C)CC21
|
C1=Nc2cscc2C1
| 196.231
| 50.3292
| 0.5252
| 5
| 2
| 21
| 75.68
|
CC1C2CC1(N)CC(=C)NS2(=O)=O
|
C=C1CC2(N)CC(C2C)S(=O)(=O)N1
| false
|
CC1CC(C)(C)C2CC(C)(C1)C2C
|
C=C1CC2CC(C2)S(=O)(=O)N1
| 202.279
| 50.2999
| -0.0709
| 3
| 2
| 27
| 72.19
|
CCC1=NS(=O)(=O)C(O1)=CCCN
|
CCC1=NS(=O)(=O)C(=CCCN)O1
| false
|
CCCCC1CC(CC)CC1(C)C
|
C=C1OC=NS1(=O)=O
| 204.251
| 49.4852
| 0.3451
| 4
| 1
| 25
| 81.75
|
CCC=C1NC(=S)NN=C1C1CN1
|
CCC=C1NC(=S)NN=C1C1CN1
| true
|
CCCC1CC(C)CCC1C1CC1
|
C=C1NC(=S)NN=C1C1CN1
| 196.279
| 56.4691
| 0.0858
| 3
| 3
| 25
| 58.36
|
CN1C2=NSN=C2C2C(N)C12C=C
|
C=CC12C(N)C1c1nsnc1N2C
| false
|
CCC12C(C)C3CCCC3C1C2C
|
C1C2Nc3nsnc3C12
| 194.263
| 51.9564
| 0.3372
| 5
| 1
| 23
| 55.04
|
CC1=C2C(SN1)=NCC(C)=C2CO
|
CC1=C(CO)C2=C(C)NSC2=NC1
| false
|
CCC1C(C)CCC2CCC(C)C21
|
C1=CC2=CNSC2=NC1
| 196.275
| 55.5145
| 1.2327
| 4
| 2
| 25
| 44.62
|
NCC1CC=CC2N3C(=S)NCC123
|
NCC1CC=CC2N3C(=S)NCC123
| true
|
CCC1CCCC2C3C(C)CCC123
|
S=C1NCC23CCC=CC2N13
| 195.291
| 55.2601
| -0.1677
| 2
| 2
| 26
| 41.06
|
CN(CC1=CC=NOC1=O)C(N)=S
|
CN(Cc1ccnoc1=O)C(N)=S
| false
|
CC(C)C(C)CC1CCCCC1C
|
O=c1cccno1
| 199.235
| 51.0254
| -0.2898
| 4
| 1
| 22
| 72.36
|
NCC#CC=C1OS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)OC1=CC#CCN
| false
|
CCCCCC1CC(C)(C)CC1C
|
C=C1CS(=O)(=O)OC1=C
| 199.231
| 48.9252
| -0.2514
| 4
| 1
| 22
| 69.39
|
CC1C2CN(C)NC(=S)N(C)NC12
|
CC1C2CN(C)NC(=S)N(C)NC12
| true
|
CC1CC(C)C(C)CC2C(C)C2C1
|
S=C1NNCC2CC2NN1
| 200.311
| 55.7044
| -0.2078
| 3
| 2
| 29
| 30.54
|
CC=CC1=CN2C(C)(CS2(=O)=O)C1
|
CC=CC1=CN2C(C)(C1)CS2(=O)=O
| false
|
CCCC1CC2C(C)(C)CC2(C)C1
|
O=S1(=O)CC2CC=CN21
| 199.275
| 51.5448
| 1.2542
| 2
| 0
| 26
| 37.38
|
CCC#CC(=O)N1N=CCS1(=O)=O
|
CCC#CC(=O)N1N=CCS1(=O)=O
| true
|
CCCCC(C)C1CCCC1(C)C
|
O=S1(=O)CC=NN1
| 200.219
| 47.1918
| -0.4424
| 4
| 0
| 21
| 66.81
|
CCC1=NNC(=O)C(Cl)=C1N(C)C
|
CCc1n[nH]c(=O)c(Cl)c1N(C)C
| false
|
CCC1CCC(C)C(C)C1C(C)C
|
O=c1cccn[nH]1
| 201.657
| 53.5727
| 1.0517
| 3
| 1
| 25
| 48.99
|
COCC1=C(Cl)C=C(O)C(N)=C1O
|
COCc1c(Cl)cc(O)c(N)c1O
| false
|
CCCC1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 203.625
| 49.907
| 1.4798
| 4
| 3
| 23
| 75.71
|
CC1NC(C)C1C1=CSN(C)C1=N
|
CC1NC(C)C1c1csn(C)c1=N
| false
|
CC1CCC(C2C(C)CC2C)C1C
|
N=c1[nH]scc1C1CNC1
| 197.307
| 53.9454
| 1.02987
| 4
| 2
| 28
| 40.81
|
COCC=C1COS(=O)(=O)N1N=C
|
C=NN1C(=CCOC)COS1(=O)=O
| false
|
CCCCC1CCC(C)(C)C1CC
|
C=C1COS(=O)(=O)N1
| 206.223
| 46.2188
| -0.2907
| 5
| 0
| 23
| 68.2
|
CC(=CCOCC#N)C1=NN=CS1
|
CC(=CCOCC#N)c1nncs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1nncs1
| 195.247
| 49.992
| 1.48158
| 5
| 0
| 22
| 58.8
|
NS(=O)(=O)C=NNC(=O)CC1CC1
|
NS(=O)(=O)C=NNC(=O)CC1CC1
| true
|
CC(CCCC(C)(C)C)CC1CC1
|
C1CC1
| 205.239
| 47.0829
| -0.8655
| 4
| 2
| 24
| 101.62
|
C1C#CC=COC2=CC(=NS2)C#C1
|
C1#CCC#Cc2cc(sn2)OC=C1
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1#CCC#Cc2cc(sn2)OC=C1
| 187.223
| 51.153
| 1.7942
| 3
| 0
| 18
| 22.12
|
CNN=CON1C2CC2CNC1=S
|
CNN=CON1C(=S)NCC2CC21
| false
|
CCCCCC1C(C)CCC2CC21
|
S=C1NCC2CC2N1
| 200.267
| 52.9714
| -0.3407
| 4
| 2
| 25
| 48.89
|
CC1=C(Cl)C=C2N=CC=CN2C1=O
|
Cc1c(Cl)cc2ncccn2c1=O
| false
|
CC1CC2CCCCC2C(C)C1C
|
O=c1cccc2ncccn12
| 194.621
| 51.209
| 1.65632
| 3
| 0
| 20
| 34.37
|
O=CC1COCC2=NCS(=O)(=O)N12
|
O=CC1COCC2=NCS(=O)(=O)N21
| false
|
CCC1CCCC2CCC(C)(C)C12
|
O=S1(=O)CN=C2COCCN21
| 204.207
| 43.7318
| -1.4145
| 5
| 0
| 21
| 76.04
|
CC(C)C1NCC1(C)S(=O)(=O)NO
|
CC(C)C1NCC1(C)S(=O)(=O)NO
| true
|
CCC(C)(C)C1(C)CCC1C(C)C
|
C1CNC1
| 208.283
| 48.8757
| -0.3185
| 4
| 3
| 29
| 78.43
|
NC(=S)NCC(CCC#C)C=NO
|
C#CCCC(C=NO)CNC(N)=S
| false
|
CCCCC(CCC)CCC(C)C
| 199.279
| 56.6236
| 0.3092
| 3
| 3
| 26
| 70.64
|
|
CC1COC=C1C1=C(Cl)C(C)=NS1
|
Cc1nsc(C2=COCC2C)c1Cl
| false
|
CC1CCC(C2CCCC2C)C1C
|
C1=C(c2ccns2)CCO1
| 215.705
| 54.954
| 3.11212
| 3
| 0
| 23
| 22.12
|
CC1C(CN1N=C)C1=CC(=N)SN1
|
C=NN1CC(c2cc(=N)s[nH]2)C1C
| false
|
CCC1CC(C2CCC(C)C2)C1C
|
N=c1cc(C2CNC2)[nH]s1
| 196.279
| 52.9824
| 0.95897
| 4
| 2
| 25
| 55.24
|
CC(=C)C1=CSC2=C1CCC2C=C
|
C=CC1CCc2c(C(=C)C)csc21
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1cc2c(s1)CCC2
| 190.311
| 60.286
| 3.997
| 1
| 0
| 27
| 0
|
CC(=C)N(C(=O)CCO)S(N)(=O)=O
|
C=C(C)N(C(=O)CCO)S(N)(=O)=O
| false
|
CCCC(C)C(C(C)C)C(C)(C)C
| 208.239
| 46.47
| -1.0655
| 4
| 2
| 25
| 100.7
|
|
CC1ON=CC11OC1C1=NSC=C1
|
CC1ON=CC12OC2c1ccsn1
| false
|
CC1CCCC12CC2C1CCCC1
|
C1=NOCC12OC2c1ccsn1
| 196.231
| 47.71
| 1.3577
| 5
| 0
| 21
| 47.01
|
CN1C(C#C)S(=O)(=O)C(C#C)C1=O
|
C#CC1C(=O)N(C)C(C#C)S1(=O)=O
| false
|
CCC1C(C)C(C)C(CC)C1(C)C
|
O=C1CS(=O)(=O)CN1
| 197.215
| 46.9318
| -1.1657
| 3
| 0
| 20
| 54.45
|
NC1(C=COC2=C1C=CS2)C1CO1
|
NC1(C2CO2)C=COc2sccc21
| false
|
CC1(C2CC2)CCCC2CCCC21
|
C1=CC(C2CO2)c2ccsc2O1
| 195.243
| 49.6924
| 1.207
| 4
| 1
| 22
| 47.78
|
NC(=S)N1CCC2CC(O)C12C#N
|
N#CC12C(O)CC1CCN2C(N)=S
| false
|
CCC12C(C)CC1CCC2C(C)C
|
C1CC2CCC2N1
| 197.263
| 50.5662
| -0.42112
| 3
| 2
| 24
| 73.28
|
CCN1C(=O)SN(N2CCC2)C1=O
|
CCn1c(=O)sn(N2CCC2)c1=O
| false
|
CCC1C(C)CC(C2CCC2)C1C
|
O=c1[nH]c(=O)n(N2CCC2)s1
| 201.251
| 51.081
| -0.5669
| 6
| 0
| 24
| 47.24
|
OCC=CC#CC1=NC(NS1)=NO
|
OCC=CC#Cc1nc(=NO)[nH]s1
| false
|
CCCCCCC1CCC(CC)C1
|
N=c1ncs[nH]1
| 197.219
| 46.918
| -0.3389
| 5
| 3
| 20
| 81.5
|
CCC1=C(NC=O)C2=NC=NN2S1
|
CCc1sn2ncnc2c1NC=O
| false
|
CCCC1C(CC)CC2CCCC21
|
c1nc2ccsn2n1
| 196.235
| 49.9287
| 0.9215
| 5
| 1
| 21
| 59.29
|
CCC(=C)CCC1=NSC(=O)N1N
|
C=C(CC)CCc1nsc(=O)n1N
| false
|
CCC(C)CCC1CCC(C)C1C
|
O=c1[nH]cns1
| 199.279
| 54.2764
| 0.9174
| 5
| 1
| 26
| 60.91
|
CC1=NSN=C1CC=CS(C)(=O)=O
|
Cc1nsnc1CC=CS(C)(=O)=O
| false
|
CC1CCCC1CCCC(C)(C)C
|
c1cnsn1
| 218.303
| 52.3338
| 0.94732
| 5
| 0
| 23
| 59.92
|
CN1CC2(OC2S(=O)(=O)C1)C(C)=O
|
CC(=O)C12CN(C)CS(=O)(=O)C1O2
| false
|
CC1CC(C)(C)C2CC2(C(C)C)C1
|
O=S1(=O)CNCC2OC21
| 205.235
| 44.7018
| -1.0118
| 5
| 0
| 24
| 66.98
|
CC(C=C)N1N=C(C)CONC1=S
|
C=CC(C)N1N=C(C)CONC1=S
| false
|
CCC(C)C1CC(C)CCCC1C
|
S=C1NN=CCON1
| 199.279
| 56.2927
| 1.0585
| 3
| 1
| 26
| 36.86
|
CCN1SC2=C(NC=NC2=C)C1=N
|
C=C1N=CNc2c1sn(CC)c2=N
| false
|
CCC1CC2C(C)CCCC2C1C
|
C=C1N=CNc2c1s[nH]c2=N
| 194.263
| 54.9864
| 1.47347
| 5
| 2
| 23
| 53.17
|
CCC=C1COC(NC(=S)N1)=CC
|
CC=C1NC(=S)NC(=CCC)CO1
| false
|
CCCC1CCC(CC)CC(C)C1
|
C=C1COC(=C)NC(=S)N1
| 198.291
| 56.9524
| 1.6359
| 2
| 2
| 27
| 33.29
|
CCC1N=C(NOS1(=O)=O)N1CC1
|
CCC1N=C(N2CC2)NOS1(=O)=O
| false
|
CCC1CC(C2CC2)CCC1(C)C
|
O=S1(=O)CN=C(N2CC2)NO1
| 205.239
| 46.2275
| -0.7413
| 6
| 1
| 24
| 70.77
|
NC1COCC23C=NNC(=S)N2C13
|
NC1COCC23C=NNC(=S)N2C13
| true
|
CC1CCCC23CCCC(C)C2C13
|
S=C1NN=CC23COCCC2N13
| 198.251
| 51.3781
| -1.3592
| 4
| 2
| 23
| 62.65
|
CC(=C)CCNC(CO)S(O)(=O)=O
|
C=C(C)CCNC(CO)S(=O)(=O)O
| false
|
CCC(CCCC(C)C)C(C)(C)C
| 209.267
| 49.8561
| -0.2516
| 4
| 3
| 28
| 86.63
|
|
NC(=N)C1=NOC(C=CC#C)=C1Cl
|
C#CC=Cc1onc(C(=N)N)c1Cl
| false
|
CCCCC1CCC(C(C)C)C1C
|
c1cnoc1
| 195.609
| 50.3961
| 1.25847
| 3
| 2
| 19
| 75.9
|
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