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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CNCCN)C1=CC(Cl)=CS1
|
CC(CNCCN)c1cc(Cl)cs1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1ccsc1
| 218.753
| 59.6681
| 2.0533
| 3
| 2
| 28
| 38.05
|
CNC(=CC(O)=O)C1=CSC=C1Cl
|
CNC(=CC(=O)O)c1cscc1Cl
| false
|
CCC(CC(C)C)C1CCCC1C
|
c1ccsc1
| 217.677
| 54.0015
| 2.0464
| 3
| 2
| 21
| 49.33
|
CCC=C1OC2=C(C)SC=C2C1=C
|
C=c1c(=CCC)oc2c(C)scc12
| false
|
CCCC1CC2C(C)CCC2C1C
|
C=c1oc2cscc2c1=C
| 192.283
| 58.356
| 2.40352
| 2
| 0
| 25
| 13.14
|
CC(C)N1C(C)=C(N)C2=C1N=CS2
|
Cc1c(N)c2scnc2n1C(C)C
| false
|
CC(C)C1C(C)C(C)C2CCCC21
|
c1cc2scnc2[nH]1
| 195.291
| 57.1444
| 2.56932
| 4
| 1
| 26
| 43.84
|
CCS(=O)(=O)C1CC2=CNC(=O)N12
|
CCS(=O)(=O)C1Cc2c[nH]c(=O)n21
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
O=c1[nH]cc2n1CC2
| 202.235
| 47.2545
| -0.3342
| 4
| 1
| 23
| 71.93
|
CCC1=C(CC(O)C#C)SC(O)=C1
|
C#CC(O)Cc1sc(O)cc1CC
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1ccsc1
| 196.271
| 53.9056
| 1.5527
| 3
| 2
| 25
| 40.46
|
OC(C=C)C(C=O)C1=COC=C1Cl
|
C=CC(O)C(C=O)c1cocc1Cl
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1ccoc1
| 200.621
| 48.7268
| 1.7624
| 3
| 1
| 22
| 50.44
|
O=S1(=O)CC(=NNCC2OC12)C#N
|
N#CC1=NNCC2OC2S(=O)(=O)C1
| false
|
CCC1CCCC2CC2C(C)(C)C1
|
O=S1(=O)CC=NNCC2OC21
| 201.207
| 43.4985
| -1.39112
| 6
| 1
| 20
| 94.85
|
O=C1NC2=CCCS(=O)(=O)C2C=C1
|
O=C1C=CC2C(=CCCS2(=O)=O)N1
| false
|
CC1CCC2C(CCCC2(C)C)C1
|
O=C1C=CC2C(=CCCS2(=O)=O)N1
| 199.231
| 47.5575
| -0.2566
| 3
| 1
| 22
| 63.24
|
ClC1=C(SN2N=CN=C12)C#CC#N
|
N#CC#Cc1sn2ncnc2c1Cl
| false
|
CCCCC1CC2CCCC2C1C
|
c1nc2ccsn2n1
| 208.633
| 48.365
| 1.31928
| 5
| 0
| 14
| 53.98
|
CCC(C=C)C(C)=CCS(C)(=O)=O
|
C=CC(CC)C(C)=CCS(C)(=O)=O
| false
|
CCC(CC)C(C)CCC(C)(C)C
| 202.319
| 57.4458
| 2.1895
| 2
| 0
| 31
| 34.14
|
|
O=S1(=O)CCC2=C(C=CN2)C=CN1
|
O=S1(=O)CCc2[nH]ccc2C=CN1
| false
|
CC1(C)CCCC2CCCC2CC1
|
O=S1(=O)CCc2[nH]ccc2C=CN1
| 198.247
| 50.4532
| 0.4609
| 2
| 2
| 23
| 61.96
|
CCC1C2COCCC12S(N)(=O)=O
|
CCC1C2COCCC12S(N)(=O)=O
| true
|
CCC1C2CCCCC12C(C)(C)C
|
C1CC2CC2CO1
| 205.279
| 48.5452
| 0.09
| 3
| 1
| 28
| 69.39
|
CN1OCC2(CCC2)N(C)S1(=O)=O
|
CN1OCC2(CCC2)N(C)S1(=O)=O
| true
|
CC1CCC2(CCC2)C(C)C1(C)C
|
O=S1(=O)NOCC2(CCC2)N1
| 206.267
| 46.9798
| -0.0373
| 3
| 0
| 27
| 49.85
|
CNC(CC=NOC)S(=O)(=O)OC
|
CNC(CC=NOC)S(=O)(=O)OC
| true
|
CCCCCC(CC)C(C)(C)CC
| 210.255
| 48.8945
| -0.4696
| 6
| 1
| 27
| 76.99
|
|
ON=CNCC(=C)C1=CNC=C1Cl
|
C=C(CNC=NO)c1c[nH]cc1Cl
| false
|
CCCCCC(C)C1CCCC1C
|
c1cc[nH]c1
| 199.641
| 53.1179
| 1.6884
| 2
| 3
| 23
| 60.41
|
C=C1C=CN=C1NC(=S)NC1CC1
|
C=C1C=CN=C1NC(=S)NC1CC1
| true
|
CC(CC1CC1)CC1CCCC1C
|
C=C1C=CN=C1NC(=S)NC1CC1
| 193.275
| 57.6064
| 1.0949
| 2
| 2
| 24
| 36.42
|
ClC1=C2CNC(=N)NCCC(O2)=C1
|
N=C1NCCc2cc(Cl)c(o2)CN1
| false
|
CC1CCCC2CC(C)C(CC1)C2
|
N=C1NCCc2ccc(o2)CN1
| 199.641
| 49.9911
| 1.10307
| 2
| 3
| 23
| 61.05
|
COC1C(O)C11COCCS1(=O)=O
|
COC1C(O)C12COCCS2(=O)=O
| false
|
CCC1C(C)C12CCCCC2(C)C
|
O=S1(=O)CCOCC12CC2
| 208.235
| 44.1406
| -1.4403
| 5
| 1
| 25
| 72.83
|
CN(C)C1=C(C=O)C2=C(S1)C=NO2
|
CN(C)c1sc2cnoc2c1C=O
| false
|
CCC1C(C(C)C)CC2CCCC21
|
c1cc2oncc2s1
| 196.231
| 51.6005
| 1.7678
| 5
| 0
| 21
| 46.34
|
O=C1OC2=C3SC=CN3C(C#C)=C12
|
C#Cc1c2c(c3sccn13)OC2=O
| false
|
CCC1C2CCCC2C2CC(C)C12
|
O=C1Oc2c1cn1ccsc21
| 189.195
| 48.1675
| 1.5147
| 4
| 0
| 16
| 30.71
|
O=S1(=O)OC2=CC3=CN=CN3C2=C1
|
O=S1(=O)C=c2c(cc3cncn23)O1
| false
|
CC1(C)CC2CC3CCCC3C2C1
|
O=S1(=O)C=c2c(cc3cncn23)O1
| 196.187
| 44.4228
| -0.4866
| 5
| 0
| 17
| 60.67
|
CON1N=C(CCC=O)SC1=NC
|
CN=c1sc(CCC=O)nn1OC
| false
|
CCCCC1CC(CC)C(CC)C1
|
N=c1[nH]ncs1
| 201.251
| 48.48
| -0.335
| 6
| 0
| 24
| 56.48
|
CC12OC1CC1C2=CC2=CSN=C12
|
CC12OC1CC1C2=Cc2csnc21
| false
|
CC12CC1CC1C3CCCC3CC12
|
C1=C2C(CC3OC23)c2nscc21
| 191.255
| 50.727
| 2.1849
| 3
| 0
| 22
| 25.42
|
OCC1=C(Cl)C2=C(S1)C(=O)NC2=C
|
C=C1NC(=O)c2sc(CO)c(Cl)c21
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
C=C1NC(=O)c2sccc21
| 215.661
| 51.752
| 1.6079
| 3
| 2
| 19
| 49.33
|
CC(C=C)=CC(N)(C=C)S(O)(=O)=O
|
C=CC(C)=CC(N)(C=C)S(=O)(=O)O
| false
|
CCC(C)CC(C)(CC)C(C)(C)C
| 203.263
| 52.618
| 0.8475
| 3
| 2
| 26
| 80.39
|
|
CCN(C)C1=C(O)SC(CCO)=C1
|
CCN(C)c1cc(CCO)sc1O
| false
|
CCCC1CC(C)C(C(C)CC)C1
|
c1ccsc1
| 201.291
| 55.7176
| 1.4446
| 4
| 2
| 28
| 43.7
|
CN1SC=C(NC2=CC=CN2)C1=N
|
Cn1scc(Nc2ccc[nH]2)c1=N
| false
|
CC1CCC(CC2CCCC2)C1C
|
N=c1[nH]scc1Nc1ccc[nH]1
| 194.263
| 53.2201
| 1.63777
| 4
| 3
| 23
| 56.6
|
CNC(=S)NC(CN)C=CC1CN1
|
CNC(=S)NC(C=CC1CN1)CN
| false
|
CCC(C)CC(CC)CCC1CC1
|
C1CN1
| 200.311
| 58.5665
| -1.0644
| 3
| 4
| 29
| 72.02
|
CC(CO)CC(C)(O)C1=CSC=C1
|
CC(CO)CC(C)(O)c1ccsc1
| false
|
CCC(C)CC(C)(C)C1CCCC1
|
c1ccsc1
| 200.303
| 54.7566
| 1.9741
| 3
| 2
| 29
| 40.46
|
CCC1(O)CC(=C)S(=O)(=O)C1NC
|
C=C1CC(O)(CC)C(NC)S1(=O)=O
| false
|
CCC1C(C)(CC)CC(C)C1(C)C
|
C=C1CCCS1(=O)=O
| 205.279
| 50.7653
| 0.0052
| 4
| 2
| 28
| 66.4
|
CN1CC(N)C2=C(Cl)C(O)=C(N)N12
|
CN1CC(N)c2c(Cl)c(O)c(N)n21
| false
|
CC1CC(C)C2C(C)C(C)C(C)C12
|
c1cc2n(c1)NCC2
| 202.645
| 51.4556
| 0.0105
| 5
| 3
| 24
| 80.44
|
CC1CNCS(=O)(=O)C(C)=CC1C
|
CC1=CC(C)C(C)CNCS1(=O)=O
| false
|
CC1CCCC(C)(C)C(C)CC1C
|
O=S1(=O)C=CCCCNC1
| 203.307
| 53.8745
| 1.1379
| 3
| 1
| 30
| 46.17
|
CN1CC(ONC1=S)C(=C)OC=C
|
C=COC(=C)C1CN(C)C(=S)NO1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
S=C1NCCON1
| 200.263
| 53.6587
| 0.7803
| 3
| 1
| 25
| 33.73
|
CC1CS(=O)(=O)C1C1=C(C)C=CN1
|
Cc1cc[nH]c1C1C(C)CS1(=O)=O
| false
|
CC1CCCC1C1C(C)CC1(C)C
|
O=S1(=O)CCC1c1ccc[nH]1
| 199.275
| 51.2215
| 1.42872
| 2
| 1
| 26
| 49.93
|
CC1OC(C=C)=CC2=C1OC(=O)S2
|
C=CC1=Cc2sc(=O)oc2C(C)O1
| false
|
CCC1CC(C)C2CC(C)CC2C1
|
O=c1oc2c(s1)C=COC2
| 196.227
| 50.529
| 2.3194
| 4
| 0
| 21
| 39.44
|
NC(=S)N1CCOC1=CC=CC=O
|
NC(=S)N1CCOC1=CC=CC=O
| true
|
CCCCCC1CCCC1C(C)C
|
C=C1NCCO1
| 198.247
| 52.7304
| 0.1587
| 3
| 1
| 23
| 55.56
|
CN(C(=O)CN)C1=C(N=CS1)C#C
|
C#Cc1ncsc1N(C)C(=O)CN
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1cscn1
| 195.247
| 52.5134
| 0.0459
| 4
| 1
| 22
| 59.22
|
C=C(NC=O)C1(CNC(=S)N1)C#C
|
C#CC1(C(=C)NC=O)CNC(=S)N1
| false
|
CCCC(C)C1(CC)CCC(C)C1
|
S=C1NCCN1
| 195.247
| 53.6401
| -0.9042
| 2
| 3
| 22
| 53.16
|
NC(=S)N1NC2=C(C=COC2)C1=O
|
NC(=S)n1[nH]c2c(c1=O)C=COC2
| false
|
CC(C)C1CC2CCCCC2C1C
|
O=c1[nH][nH]c2c1C=COC2
| 197.219
| 51.0591
| -0.231
| 4
| 2
| 20
| 73.04
|
CC(O)CCC(C1CC1)S(O)(=O)=O
|
CC(O)CCC(C1CC1)S(=O)(=O)O
| false
|
CC(C)CCC(C1CC1)C(C)(C)C
|
C1CC1
| 208.279
| 48.9754
| 0.8138
| 3
| 2
| 29
| 74.6
|
CC#CC(O)C1(C)CS(=O)(=O)C=C1
|
CC#CC(O)C1(C)C=CS(=O)(=O)C1
| false
|
CCCC(C)C1(C)CCC(C)(C)C1
|
O=S1(=O)C=CCC1
| 200.259
| 50.4906
| 0.319
| 3
| 1
| 25
| 54.37
|
NN=C1CC=CC2=C(N1)C(=O)SN2
|
NN=C1CC=Cc2[nH]sc(=O)c2N1
| false
|
CCC1CCCC2CCC(C)C2C1
|
N=C1CC=Cc2[nH]sc(=O)c2N1
| 196.235
| 53.8358
| 0.5374
| 4
| 3
| 21
| 83.27
|
CC1C2CCC11COS(=O)(=O)N1C2
|
CC1C2CCC13COS(=O)(=O)N3C2
| false
|
CC1C2CCC13CCC(C)(C)C3C2
|
O=S1(=O)OCC23CCC(CN21)C3
| 203.263
| 46.1968
| 0.3619
| 3
| 0
| 26
| 46.61
|
CC1NC2CNC2C2=C1NC(=O)S2
|
CC1NC2CNC2c2sc(=O)[nH]c21
| false
|
CC1CC2C(C)CC3CCC3C2C1
|
O=c1[nH]c2c(s1)C1NCC1NC2
| 197.263
| 51.0221
| 0.1135
| 4
| 3
| 24
| 56.92
|
CN(OC(C)(C)CCC=C)C(N)=S
|
C=CCCC(C)(C)ON(C)C(N)=S
| false
|
CCCCC(C)(C)CC(C)C(C)C
| 202.323
| 59.1434
| 1.8382
| 2
| 1
| 31
| 38.49
|
|
CC1=NC(CCS(=O)(=O)C#N)=NO1
|
Cc1nc(CCS(=O)(=O)C#N)no1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
c1ncon1
| 201.207
| 42.1388
| -0.1836
| 6
| 0
| 20
| 96.85
|
COC1=C(Cl)C(=NN=CC1=O)C#N
|
COc1c(Cl)c(C#N)nncc1=O
| false
|
CCC1CCCC(C)C(CC)C1C
|
O=c1cccnnc1
| 197.581
| 44.579
| 0.37048
| 5
| 0
| 17
| 75.87
|
CN=C1C=C(C)N=CC(Cl)=C1C=C
|
C=Cc1c(Cl)cnc(C)cc1=NC
| false
|
CCC1CC(C)CCC(C)C1CC
|
N=c1cccncc1
| 194.665
| 55.562
| 2.21692
| 2
| 0
| 24
| 25.25
|
CCCN(C)C1=C2C(C)NC2=NS1
|
CCCN(C)c1snc2c1C(C)N2
| false
|
CCCC(C)C1CCC2CC(C)C21
|
c1snc2c1CN2
| 197.307
| 57.7127
| 2.4758
| 4
| 1
| 28
| 28.16
|
NN(C=C)C(=O)CC1=CC(Cl)=CO1
|
C=CN(N)C(=O)Cc1cc(Cl)co1
| false
|
CCC(C)C(C)CC1CCC(C)C1
|
c1ccoc1
| 200.625
| 48.6524
| 1.3213
| 3
| 1
| 22
| 59.47
|
O=C1NN2C(SC(C#C)=C2C#N)=N1
|
C#Cc1sc2nc(=O)[nH]n2c1C#N
| false
|
CCC1CC2CC(C)CC2C1CC
|
O=c1nc2sccn2[nH]1
| 190.187
| 46.3397
| -0.06292
| 5
| 1
| 15
| 73.95
|
CC1OC(C2NC12)C1=C(Cl)C=CN1
|
CC1OC(c2[nH]ccc2Cl)C2NC12
| false
|
CC1CCCC1C1CC(C)C2CC21
|
c1c[nH]c(C2OCC3NC32)c1
| 198.653
| 49.8024
| 1.4683
| 2
| 2
| 24
| 46.96
|
CC(CN)N1CCOS(=O)(=O)CC1
|
CC(CN)N1CCOS(=O)(=O)CC1
| true
|
CCC(C)C1CCCC(C)(C)CC1
|
O=S1(=O)CCNCCO1
| 208.283
| 49.8282
| -1.0044
| 5
| 1
| 29
| 72.63
|
COC(=C)N(C=NC)C1=NSC=C1
|
C=C(OC)N(C=NC)c1ccsn1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 197.263
| 55.158
| 1.7252
| 4
| 0
| 24
| 37.72
|
NC1=C2C(OC3=C2C(=O)OC3)=NS1
|
Nc1snc2oc3c(c12)C(=O)OC3
| false
|
CC1CCC2CC3CCC(C)C3C12
|
O=C1OCc2oc3nscc3c21
| 196.187
| 45.4179
| 1.1419
| 6
| 1
| 17
| 78.35
|
CC1CNC1(CCN)CS(O)(=O)=O
|
CC1CNC1(CCN)CS(=O)(=O)O
| false
|
CCCC1(CC(C)(C)C)CCC1C
|
C1CNC1
| 208.283
| 49.9847
| -0.7989
| 4
| 3
| 29
| 92.42
|
CC(C)C1=C(Cl)C(=O)C=NC(=N)O1
|
CC(C)c1oc(=N)ncc(=O)c1Cl
| false
|
CC1CCC(C)C(C)C(C(C)C)C1
|
N=c1ncc(=O)cco1
| 200.625
| 47.7267
| 1.29107
| 4
| 1
| 22
| 66.95
|
OS(=O)(=O)C1=C(CNC=O)CCC1
|
O=CNCC1=C(S(=O)(=O)O)CCC1
| false
|
CCCCC1CCCC1C(C)(C)C
|
C1=CCCC1
| 205.235
| 46.4923
| 0.0582
| 3
| 2
| 24
| 83.47
|
CC1NC1C(C)(CO)OS(C)(=O)=O
|
CC1NC1C(C)(CO)OS(C)(=O)=O
| true
|
CCC(C)(CC(C)(C)C)C1CC1C
|
C1CN1
| 209.267
| 47.8053
| -0.9261
| 5
| 2
| 28
| 85.54
|
CCN1C(N)=C(Cl)C=C1N(C)C=O
|
CCn1c(N(C)C=O)cc(Cl)c1N
| false
|
CCC(C)C1CC(C)C(C)C1CC
|
c1cc[nH]c1
| 201.657
| 53.9954
| 1.3362
| 3
| 1
| 25
| 51.26
|
CNC1=CC=CC=C1C1=CC=NS1
|
CNc1ccccc1-c1ccns1
| false
|
CCC1CCCCC1C1CCCC1
|
c1ccc(-c2ccns2)cc1
| 190.271
| 57.0967
| 2.8518
| 3
| 1
| 23
| 24.92
|
CCNC1=C(C#C)S(=O)(=O)N(N)C1
|
C#CC1=C(NCC)CN(N)S1(=O)=O
| false
|
CCCC1CC(C)C(C)(C)C1CC
|
O=S1(=O)C=CCN1
| 201.251
| 49.3489
| -1.0402
| 4
| 2
| 24
| 75.43
|
CNCCN1CC(=C)CNS1(=O)=O
|
C=C1CNS(=O)(=O)N(CCNC)C1
| false
|
CCCCC1CC(C)CCC1(C)C
|
C=C1CNS(=O)(=O)NC1
| 205.283
| 51.5622
| -1.088
| 3
| 2
| 28
| 61.44
|
NC(=S)N1C=C(N)C(=N1)C(O)C#C
|
C#CC(O)c1nn(C(N)=S)cc1N
| false
|
CCC(C)C1CC(C(C)C)CC1C
|
c1cn[nH]c1
| 196.235
| 52.6156
| -0.7764
| 5
| 3
| 21
| 90.09
|
NC(=N)C12NCC(NS1(=O)=O)C=C2
|
N=C(N)C12C=CC(CN1)NS2(=O)=O
| false
|
CC(C)C12CCC(CC1)CC2(C)C
|
O=S1(=O)NC2C=CC1NC2
| 202.239
| 47.6313
| -1.92033
| 4
| 4
| 23
| 108.07
|
NC1(C=C)C2CC1C1=C(N2)SC=C1
|
C=CC1(N)C2CC1c1ccsc1N2
| false
|
CCC1(C)C2CC3CCCC3C1C2
|
c1cc2c(s1)NC1CC2C1
| 192.287
| 56.2031
| 1.913
| 3
| 2
| 25
| 38.05
|
CC#CC1NS(=O)(=O)C2(O)CC12N
|
CC#CC1NS(=O)(=O)C2(O)CC12N
| true
|
CCCC1CC(C)(C)C2(C)CC12C
|
O=S1(=O)NCC2CC21
| 202.235
| 45.7787
| -1.8989
| 4
| 3
| 23
| 92.42
|
CCC(=O)C1=C(SN=C1NO)C#N
|
CCC(=O)c1c(NO)nsc1C#N
| false
|
CCC(C)C1C(CC)CCC1CC
|
c1cnsc1
| 197.219
| 46.8597
| 1.40858
| 6
| 2
| 20
| 86.01
|
CC1CN2C3C1C3C1=C2C(=O)NS1
|
CC1CN2c3c(s[nH]c3=O)C3C1C32
| false
|
CC1CCC2C1C1CC(C)C3C2C13
|
O=c1[nH]sc2c1N1CCC3C2C31
| 194.259
| 51.4687
| 0.9881
| 3
| 1
| 23
| 36.1
|
C=CC1(CNC1)OCC1=NSC=N1
|
C=CC1(OCc2ncsn2)CNC1
| false
|
CCC1(CCC2CCCC2)CCC1
|
c1nc(COC2CNC2)ns1
| 197.263
| 50.4957
| 0.5827
| 5
| 1
| 24
| 47.04
|
ONC1=NOC(CC=CC#N)=C1Cl
|
N#CC=CCc1onc(NO)c1Cl
| false
|
CCCCCC1CCC(CC)C1C
|
c1cnoc1
| 199.597
| 45.3792
| 1.75138
| 5
| 2
| 19
| 82.08
|
CN1C=C(Cl)C2=C1N=C(CO)C2=O
|
Cn1cc(Cl)c2c1N=C(CO)C2=O
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
O=C1C=Nc2[nH]ccc21
| 198.609
| 48.9343
| 0.9396
| 4
| 1
| 20
| 54.59
|
NC1=C(OCCCC(O)=O)N=CS1
|
Nc1scnc1OCCCC(=O)O
| false
|
CC(C)CCCCC1CCCC1C
|
c1cscn1
| 202.235
| 48.8912
| 0.9689
| 5
| 2
| 23
| 85.44
|
CC1=C2C(N)CNC(=O)OC2=CS1
|
Cc1scc2c1C(N)CNC(=O)O2
| false
|
CC1CCC(C)C2C(C)CCC2C1
|
O=C1NCCc2cscc2O1
| 198.247
| 50.0111
| 1.15832
| 4
| 2
| 23
| 64.35
|
NN1CC2C(=O)NCC2=CNC1=S
|
NN1CC2C(=O)NCC2=CNC1=S
| true
|
CC1CCC2CCC(C)C2CC1C
|
O=C1NCC2=CNC(=S)NCC12
| 198.251
| 51.2098
| -1.3199
| 3
| 3
| 23
| 70.39
|
C=CC1=NNCS(=O)(=O)ON=CC1
|
C=CC1=NNCS(=O)(=O)ON=CC1
| true
|
CCC1CCCCC(C)(C)CCC1
|
O=S1(=O)CNN=CCC=NO1
| 203.223
| 48.7485
| -0.1886
| 6
| 1
| 22
| 80.12
|
ON(C=C)C=NC(=N)C1=NC=CS1
|
C=CN(O)C=NC(=N)c1nccs1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1cscn1
| 196.235
| 51.2572
| 1.33147
| 4
| 2
| 21
| 72.57
|
CNN1SC2=C(OC=CC2)C1=NO
|
CNn1sc2c(c1=NO)OC=CC2
| false
|
CCC1CC2CCCCC2C1CC
|
N=c1[nH]sc2c1OC=CC2
| 199.235
| 48.4152
| 0.4614
| 6
| 2
| 22
| 58.78
|
CNN(C)C(=N)C1CCOS1(=O)=O
|
CNN(C)C(=N)C1CCOS1(=O)=O
| true
|
CCC(C)C(C)C1CCCC1(C)C
|
O=S1(=O)CCCO1
| 207.255
| 47.8262
| -0.85143
| 5
| 2
| 26
| 82.49
|
CNC1CC1N(OCCN)C(N)=S
|
CNC1CC1N(OCCN)C(N)=S
| true
|
CCCCC(C(C)C)C1CC1CC
|
C1CC1
| 204.299
| 54.8835
| -1.2174
| 4
| 3
| 29
| 76.54
|
O=CC1C2CC(C1=O)S(=O)(=O)CN2
|
O=CC1C(=O)C2CC1NCS2(=O)=O
| false
|
CCC1C2CCC(C)(C)C(C2)C1C
|
O=C1CC2CC1S(=O)(=O)CN2
| 203.219
| 43.6765
| -1.513
| 5
| 1
| 22
| 80.31
|
OC1C2CC2C=COC2=C1SN=N2
|
OC1c2snnc2OC=CC2CC21
| false
|
CC1C2CCCC2CCCC2CC21
|
C1=CC2CC2Cc2snnc2O1
| 196.231
| 46.2338
| 1.1137
| 5
| 1
| 21
| 55.24
|
CC12C(N)C1NS(=O)(=O)OCC2=C
|
C=C1COS(=O)(=O)NC2C(N)C12C
| false
|
CC1CCC(C)(C)CC2C(C)C12C
|
C=C1COS(=O)(=O)NC2CC12
| 204.251
| 47.0179
| -0.877
| 4
| 2
| 25
| 81.42
|
CC1CS(=O)(=O)NOC2=CN=CN12
|
CC1CS(=O)(=O)NOc2cncn21
| false
|
CC1CC(C)(C)CCC2CCCC12
|
O=S1(=O)CCn2cncc2ON1
| 203.223
| 44.4885
| -0.3291
| 5
| 1
| 22
| 73.22
|
CC1(CO1)S(=O)(=O)NC(CO)=NN
|
CC1(S(=O)(=O)NC(CO)=NN)CO1
| false
|
CCC(CC)CC(C)(C)C1(C)CC1
|
C1CO1
| 209.227
| 45.1207
| -2.0833
| 6
| 3
| 24
| 117.31
|
CC(=O)N(CC(=C)CC#C)C(N)=S
|
C#CCC(=C)CN(C(C)=O)C(N)=S
| false
|
CCCC(C)CC(C(C)C)C(C)C
| 196.275
| 56.7624
| 0.658
| 2
| 1
| 25
| 46.33
|
|
CS(=O)(=O)OC(=C)C(C#N)C1CN1
|
C=C(OS(C)(=O)=O)C(C#N)C1CN1
| false
|
CCC(C(C)CC(C)(C)C)C1CC1
|
C1CN1
| 202.235
| 45.9625
| -0.41212
| 5
| 1
| 23
| 89.1
|
O=S(=O)(C#C)C1N2N=CCC12C#C
|
C#CC12CC=NN1C2S(=O)(=O)C#C
| false
|
CCC(C)(C)C1C2CCCC21CC
|
C1=NN2CC2C1
| 194.215
| 48.0528
| -0.6049
| 4
| 0
| 19
| 49.51
|
OCC(O)C1=CSC(CC=C)=C1O
|
C=CCc1scc(C(O)CO)c1O
| false
|
CCCC1CCC(C(C)CC)C1C
|
c1ccsc1
| 200.259
| 51.9304
| 1.2079
| 4
| 3
| 25
| 60.69
|
CC1C(C11CN=C(C)N1)S(C)(=O)=O
|
CC1=NCC2(N1)C(C)C2S(C)(=O)=O
| false
|
CC1CCC2(C1)C(C)C2C(C)(C)C
|
C1=NCC2(CC2)N1
| 202.279
| 51.6385
| -0.1903
| 4
| 1
| 27
| 58.53
|
CC(C)OS(=O)(=O)C1=NN=CC1C
|
CC(C)OS(=O)(=O)C1=NN=CC1C
| true
|
CC(C)CC(C)(C)C1CCCC1C
|
C1=NN=CC1
| 204.251
| 50.2318
| 0.7752
| 5
| 0
| 25
| 68.09
|
C=C1CS(=O)(=O)C2=CC(=C)CCC12
|
C=C1C=C2C(CC1)C(=C)CS2(=O)=O
| false
|
CC1CCC2C(C)CC(C)(C)C2C1
|
C=C1C=C2C(CC1)C(=C)CS2(=O)=O
| 196.271
| 52.8738
| 1.8211
| 2
| 0
| 25
| 34.14
|
CON1C(C)C(C)=NN=CS1(=O)=O
|
CON1C(C)C(C)=NN=CS1(=O)=O
| true
|
CCC1C(C)C(C)CCCC1(C)C
|
O=S1(=O)C=NN=CCN1
| 205.239
| 48.8308
| -0.0141
| 5
| 0
| 24
| 71.33
|
CC1C2OC3=C(SC=C3)C2C1C=C
|
C=CC1C(C)C2Oc3ccsc3C12
| false
|
CCC1C(C)C2CC3CCCC3C12
|
c1cc2c(s1)C1CCC1O2
| 192.283
| 54.327
| 3.0446
| 2
| 0
| 25
| 9.23
|
CC(N)C(C)(N1CC1)C1=NSN=C1
|
CC(N)C(C)(c1cnsn1)N1CC1
| false
|
CC(C)C(C)(C1CCCC1)C1CC1
|
c1nsnc1CN1CC1
| 198.295
| 52.4834
| 0.4161
| 5
| 1
| 27
| 54.81
|
CCNC1=C(Cl)C=CC=C1C(N)=N
|
CCNc1c(Cl)cccc1C(=N)N
| false
|
CCCC1C(C)CCCC1C(C)C
|
c1ccccc1
| 197.669
| 56.6318
| 2.05587
| 2
| 3
| 25
| 61.9
|
NC1=NC(=O)N(C=C)C(C#N)=C1Cl
|
C=Cn1c(C#N)c(Cl)c(N)nc1=O
| false
|
CCC1C(C)CC(C)C(C)C1CC
|
O=c1nccc[nH]1
| 196.597
| 49.0214
| 0.45108
| 5
| 1
| 18
| 84.7
|
CCNC1=NS(=O)(=O)C(C=CN)=N1
|
CCNC1=NS(=O)(=O)C(C=CN)=N1
| true
|
CCCC1CC(CCC)C(C)(C)C1
|
O=S1(=O)C=NC=N1
| 202.239
| 50.7939
| -0.8338
| 5
| 2
| 23
| 96.91
|
CCC1CC(N1)C(O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(O)C1CC(CC)N1
| false
|
CCC1CC(C(C)C(C)(C)CC)C1
|
C1CNC1
| 205.279
| 50.7433
| 0.0036
| 4
| 2
| 28
| 66.4
|
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