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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1N2CC22C=NNC2S1(=O)=O
|
C=CC1N2CC23C=NNC3S1(=O)=O
| false
|
CCC1C2CC23CCCC3C1(C)C
|
O=S1(=O)CN2CC23C=NNC31
| 199.235
| 47.7575
| -1.1036
| 5
| 1
| 22
| 61.54
|
CC1(CN)NS(=O)(=O)C2=CCCC12
|
CC1(CN)NS(=O)(=O)C2=CCCC21
| false
|
CCC1(C)CC(C)(C)C2CCCC21
|
O=S1(=O)NCC2CCC=C21
| 202.279
| 50.3219
| -0.0693
| 3
| 2
| 27
| 72.19
|
CC1=C(C=C)C2=NOC(=NN)N2S1
|
C=Cc1c(C)sn2c(=NN)onc12
| false
|
CCC1CCC2C(CC)C(C)CC12
|
N=c1onc2ccsn12
| 196.235
| 49.9134
| 0.71462
| 6
| 1
| 21
| 68.82
|
C=C1OC2=CS(=O)(=O)OC2=C1C#N
|
C=c1oc2c(c1C#N)OS(=O)(=O)C=2
| false
|
CCC1C(C)CC2CC(C)(C)CC21
|
C=c1cc2c(o1)=CS(=O)(=O)O2
| 197.171
| 42.2078
| -0.97822
| 5
| 0
| 16
| 80.3
|
CC1OC2C(C)(O)C1N(N)S2(=O)=O
|
CC1OC2C(C)(O)C1N(N)S2(=O)=O
| true
|
CC1CC2C(C)(C)C(C)C1C2(C)C
|
O=S1(=O)NC2COC1C2
| 208.239
| 43.693
| -1.6301
| 5
| 2
| 25
| 92.86
|
NC(=S)N1C=C(NC(=O)C=N1)C=C
|
C=CC1=CN(C(N)=S)N=CC(=O)N1
| false
|
CCC1CC(C)CCC(C(C)C)C1
|
O=C1C=NNC=CN1
| 196.235
| 53.5391
| -0.325
| 3
| 2
| 21
| 70.72
|
COC1=CC(NC1S(C)(=O)=O)C=O
|
COC1=CC(C=O)NC1S(C)(=O)=O
| false
|
CCC1CC(CC)C(C(C)(C)C)C1
|
C1=CCNC1
| 205.235
| 46.7115
| -0.9419
| 5
| 1
| 24
| 72.47
|
CC1C2N(C=O)C(=S)NC12C(C)=O
|
CC(=O)C12NC(=S)N(C=O)C1C2C
| false
|
CCC1C(C)CC2(C(C)C)C(C)C12
|
S=C1NC2CC2N1
| 198.247
| 50.0007
| -0.321
| 3
| 1
| 23
| 49.41
|
CN=CN1C(=S)NCC(C)=C1CN
|
CN=CN1C(=S)NCC(C)=C1CN
| true
|
CCCC1C(C)CCC(C)C1CC
|
S=C1NC=CCN1
| 198.295
| 58.6101
| 0.0673
| 3
| 2
| 27
| 53.65
|
O=S1(=O)C2CCC3COC1C(O2)O3
|
O=S1(=O)C2CCC3COC1C(O3)O2
| false
|
CC1(C)C2CCC3CCC1C(C3)C2
|
O=S1(=O)C2CCC3COC1C(O3)O2
| 206.219
| 41.4278
| -0.3811
| 5
| 0
| 23
| 61.83
|
C=CCCNN=CS(=O)(=O)NN=C
|
C=CCCNN=CS(=O)(=O)NN=C
| true
|
CCCCCCCC(C)(C)CCC
| 204.255
| 52.9132
| -0.3696
| 5
| 2
| 25
| 82.92
|
|
C1C2OC2C2CC1C1=C(N2)N=CS1
|
c1nc2c(s1)C1CC(N2)C2OC2C1
| false
|
C1CC2CC3CC(CC4CC34)C2C1
|
c1nc2c(s1)C1CC(N2)C2OC2C1
| 194.259
| 50.1607
| 1.582
| 4
| 1
| 23
| 37.45
|
CN1CC23CC2(C1)N(O)S(=O)(=O)O3
|
CN1CC23CC2(C1)N(O)S(=O)(=O)O3
| true
|
CC1CC23CC(C)(C)C(C)C2(C1)C3
|
O=S1(=O)NC23CNCC2(C3)O1
| 206.223
| 41.2063
| -1.2207
| 5
| 1
| 23
| 70.08
|
CC(C=C)C1=C2OC(O)=CC2=CS1
|
C=CC(C)c1scc2cc(O)oc12
| false
|
CCC(C)C1CCC2CC(C)CC21
|
c1cc2cscc2o1
| 194.255
| 54.3678
| 3.4894
| 3
| 1
| 23
| 33.37
|
CC(C)C(=O)C1CON(C)S1(=O)=O
|
CC(C)C(=O)C1CON(C)S1(=O)=O
| true
|
CC(C)C(C)C1CCC(C)C1(C)C
|
O=S1(=O)CCON1
| 207.251
| 46.2678
| -0.2131
| 4
| 0
| 26
| 63.68
|
CC(=CC#C)C1=NSC(C=NN)=C1
|
C#CC=C(C)c1cc(C=NN)sn1
| false
|
CCCC1CCC(C(C)CCC)C1
|
c1cnsc1
| 191.259
| 56.3794
| 1.4722
| 4
| 1
| 22
| 51.27
|
CCCC1=CN=C(S1)C(NC)=NN
|
CCCc1cnc(C(=NN)NC)s1
| false
|
CCCC1CCC(C(CC)CC)C1
|
c1cscn1
| 198.295
| 55.8931
| 0.9353
| 4
| 2
| 27
| 63.3
|
CN1CCC2C(N2C(N)=O)S1(=O)=O
|
CN1CCC2C(N2C(N)=O)S1(=O)=O
| true
|
CC(C)C1C2CCC(C)C(C)(C)C21
|
O=S1(=O)NCCC2NC21
| 205.239
| 45.1652
| -1.2593
| 3
| 1
| 24
| 83.48
|
CC1CN2C=C(Cl)C(C=C)=C2C1=O
|
C=Cc1c(Cl)cn2c1C(=O)C(C)C2
| false
|
CCC1C(C)CC2CC(C)C(C)C21
|
O=C1CCn2cccc21
| 195.649
| 53.0275
| 2.6169
| 2
| 0
| 23
| 22
|
O=C1NC(=S)NNCC#CC1C#C
|
C#CC1C#CCNNC(=S)NC1=O
| false
|
CCC1CCCCCC(C)CC1C
|
O=C1CC#CCNNC(=S)N1
| 193.231
| 51.9781
| -1.2519
| 3
| 3
| 20
| 53.16
|
C=CC(CCC1=NNC(=O)S1)C=C
|
C=CC(C=C)CCc1n[nH]c(=O)s1
| false
|
CCC(CC)CCC1CCC(C)C1
|
O=c1[nH]ncs1
| 196.275
| 54.9397
| 1.7522
| 3
| 1
| 25
| 45.75
|
COC1=CC2CC2N=C1NC(N)=S
|
COC1=CC2CC2N=C1NC(N)=S
| true
|
CCC1CC2CC2CC1CC(C)C
|
C1=CC2CC2N=C1
| 197.263
| 54.3431
| 0.1505
| 3
| 2
| 24
| 59.64
|
CC1NC(=S)N(NC=N)C2CCC12
|
CC1NC(=S)N(NC=N)C2CCC12
| true
|
CCCC1C(C)CC(C)C2CCC12
|
S=C1NCC2CCC2N1
| 198.295
| 55.4661
| 0.45527
| 2
| 3
| 27
| 51.15
|
CC1CC(O)C2=C(Cl)C=CC(Cl)=C12
|
CC1CC(O)c2c(Cl)ccc(Cl)c21
| false
|
CC1CCC(C)C2C(C)CC(C)C12
|
c1ccc2c(c1)CCC2
| 217.095
| 54.4538
| 3.534
| 1
| 1
| 23
| 20.23
|
CC1OCCS(=O)(=O)C(=C)C1(C)O
|
C=C1C(C)(O)C(C)OCCS1(=O)=O
| false
|
CC1CCCC(C)(C)C(C)C1(C)C
|
C=C1CCOCCS1(=O)=O
| 206.263
| 48.9646
| 0.0846
| 4
| 1
| 27
| 63.6
|
CCCC1=NSN=C1N(O)C(C)=O
|
CCCc1nsnc1N(O)C(C)=O
| false
|
CCCC1CCCC1C(C)C(C)C
|
c1cnsn1
| 201.251
| 48.8505
| 1.2327
| 5
| 1
| 24
| 66.32
|
OC1CC2=C(CCC2=O)S(=O)(=O)C1
|
O=C1CCC2=C1CC(O)CS2(=O)=O
| false
|
CC1CC2C(C)CCC2C(C)(C)C1
|
O=C1CCC2=C1CCCS2(=O)=O
| 202.231
| 45.6776
| -0.2172
| 4
| 1
| 23
| 71.44
|
CNN=C1ON=CC(=N)C(C)=C1Cl
|
CNN=c1oncc(=N)c(C)c1Cl
| false
|
CCCC1CCCC(C)C(C)C1C
|
N=c1ccc(=N)onc1
| 200.629
| 46.7274
| 0.15099
| 5
| 2
| 22
| 74.27
|
CC(=C)CC(C)=CC1=C(Cl)C=NO1
|
C=C(C)CC(C)=Cc1oncc1Cl
| false
|
CC(C)CC(C)CC1CCCC1C
|
c1cnoc1
| 197.665
| 54.595
| 3.6975
| 2
| 0
| 25
| 26.03
|
OCC(CO)CC(O)C1=NSN=C1
|
OCC(CO)CC(O)c1cnsn1
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1cnsn1
| 204.251
| 47.1474
| -0.4376
| 6
| 3
| 25
| 86.47
|
OCC(C#C)=C1CCNNC(=S)N1
|
C#CC(CO)=C1CCNNC(=S)N1
| false
|
CCC(CC)C1CCCCC(C)C1
|
C=C1CCNNC(=S)N1
| 197.263
| 54.4339
| -0.7616
| 3
| 4
| 24
| 56.32
|
CC(COS(N)(=O)=O)NC(=N)C=C
|
C=CC(=N)NC(C)COS(N)(=O)=O
| false
|
CCC(C)CC(C)CCC(C)(C)C
| 207.255
| 49.5806
| -0.65213
| 4
| 3
| 26
| 105.27
|
|
CCC(C=C)=C1CNC2=C1N=NS2
|
C=CC(CC)=C1CNc2snnc21
| false
|
CCC(CC)C1CCC2CCCC21
|
C=C1CNc2snnc21
| 193.275
| 55.8067
| 2.3132
| 4
| 1
| 24
| 37.81
|
NC(=S)N1CC2(O)CC2C=C1C=O
|
NC(=S)N1CC2(O)CC2C=C1C=O
| true
|
CCC1CC2CC2(C)CC1C(C)C
|
C1=CC2CC2CN1
| 198.247
| 50.6952
| -0.6206
| 3
| 2
| 23
| 66.56
|
CN(CC(C)(C)ON=C)C(=S)NN
|
C=NOC(C)(C)CN(C)C(=S)NN
| false
|
CCCC(C)(C)CC(C)C(C)CC
| 204.299
| 57.2641
| 0.0772
| 4
| 2
| 29
| 62.88
|
|
CC=C(C#N)C1CN(C1)S(N)(=O)=O
|
CC=C(C#N)C1CN(S(N)(=O)=O)C1
| false
|
CCC(CC)C1CC(C(C)(C)C)C1
|
C1CNC1
| 201.251
| 47.5402
| -0.40842
| 3
| 1
| 24
| 87.19
|
CCNC(C)C(OCC)S(C)(=O)=O
|
CCNC(C)C(OCC)S(C)(=O)=O
| true
|
CCCC(C)C(CCC)C(C)(C)C
| 209.311
| 53.3965
| 0.3916
| 4
| 1
| 32
| 55.4
|
|
CS(=O)(=O)C(=O)C(C=CC=O)C#C
|
C#CC(C=CC=O)C(=O)S(C)(=O)=O
| false
|
CCCCC(CC)C(C)C(C)(C)C
| 200.215
| 47.3778
| -0.4379
| 4
| 0
| 21
| 68.28
|
|
O=S1(=O)C2OC2(C#C)C2CCC1C2
|
C#CC12OC1S(=O)(=O)C1CCC2C1
| false
|
CCC12CC1C(C)(C)C1CCC2C1
|
O=S1(=O)C2CCC(C2)C2OC21
| 198.243
| 46.4858
| 0.3118
| 3
| 0
| 23
| 46.67
|
C=C1NS(=O)(=O)CC2OCC2C1=O
|
C=C1NS(=O)(=O)CC2OCC2C1=O
| true
|
CC1CC(C)(C)CC2CCC2C1C
|
C=C1NS(=O)(=O)CC2OCC2C1=O
| 203.219
| 44.2995
| -0.9828
| 4
| 1
| 22
| 72.47
|
CC1(CCCOC1CN)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CCCOC1CN
| false
|
CCC1CCCCC1(C)C(C)(C)C
|
C1CCOCC1
| 208.283
| 49.5406
| -0.8287
| 4
| 2
| 29
| 95.41
|
NC(=N)C1NC(=O)CC2=CSC=C12
|
N=C(N)C1NC(=O)Cc2cscc21
| false
|
CC1CC2CCCC2C(C(C)C)C1
|
O=C1Cc2cscc2CN1
| 195.247
| 50.8208
| 0.39747
| 3
| 3
| 22
| 78.97
|
NC(=O)CNCC1=NSN=C1C#C
|
C#Cc1nsnc1CNCC(N)=O
| false
|
CCC1CCCC1CCCC(C)C
|
c1cnsn1
| 196.235
| 48.7451
| -0.9057
| 5
| 2
| 21
| 80.9
|
CCOC=C(C=O)C1=C(N)C=NS1
|
CCOC=C(C=O)c1sncc1N
| false
|
CCCCC(CC)C1CCCC1C
|
c1cnsc1
| 198.247
| 52.1934
| 1.3016
| 5
| 1
| 23
| 65.21
|
COS(=O)(=O)CC(=C)C1=CSN=C1
|
C=C(CS(=O)(=O)OC)c1cnsc1
| false
|
CCC(C)(C)CC(C)C1CCCC1
|
c1cnsc1
| 219.287
| 51.9438
| 1.1325
| 5
| 0
| 22
| 56.26
|
C=C(CN1SC=NC1=N)C=CC#N
|
C=C(C=CC#N)Cn1scnc1=N
| false
|
CCCCC(C)CC1CCCC1C
|
N=c1ncs[nH]1
| 192.247
| 49.8517
| 1.06005
| 5
| 1
| 21
| 65.46
|
CC1NC1CC1C2NS(=O)(=O)OC12
|
CC1NC1CC1C2NS(=O)(=O)OC12
| true
|
CC1CC1CC1C2CC(C)(C)CC12
|
O=S1(=O)NC2C(CC3CN3)C2O1
| 204.251
| 45.2092
| -1.0316
| 4
| 2
| 25
| 77.34
|
CC1NNC(=O)CCOCS1(=O)=O
|
CC1NNC(=O)CCOCS1(=O)=O
| true
|
CC1CCCCC(C)(C)C(C)CC1
|
O=C1CCOCS(=O)(=O)CNN1
| 208.239
| 45.0962
| -1.2542
| 5
| 2
| 25
| 84.5
|
CCC=C(C=C)N1SC(C=C1)=NO
|
C=CC(=CCC)n1ccc(=NO)s1
| false
|
CCCC(CC)C1CCC(CC)C1
|
N=c1cc[nH]s1
| 196.275
| 54.4195
| 2.2764
| 4
| 1
| 25
| 37.52
|
NC1C=NN2CC3=C(C12)C(Cl)=CS3
|
NC1C=NN2Cc3scc(Cl)c3C12
| false
|
CC1CCC2CC3CCC(C)C3C12
|
C1=NN2Cc3sccc3C2C1
| 213.693
| 54.0804
| 1.5849
| 4
| 1
| 21
| 41.62
|
CC1OCCC11CN(O)C(=S)NO1
|
CC1OCCC12CN(O)C(=S)NO2
| false
|
CC1CCC2(CCCC2C)CC1C
|
S=C1NCC2(CCOC2)ON1
| 204.251
| 48.0732
| 0.0449
| 4
| 2
| 25
| 53.96
|
O=CC1=C2CC3C=CCC3C2=CS1
|
O=Cc1scc2c1CC1C=CCC21
| false
|
CCC1CCC2C3CCCC3CC12
|
C1=CC2Cc3cscc3C2C1
| 190.267
| 53.3985
| 2.7764
| 2
| 0
| 23
| 17.07
|
CC12CC3OC3C(O1)C2S(N)(=O)=O
|
CC12CC3OC3C(O1)C2S(N)(=O)=O
| true
|
CC(C)(C)C1C2CC1(C)CC1CC12
|
C1C2CC3OC3C1O2
| 205.235
| 43.4512
| -1.0279
| 4
| 1
| 24
| 81.92
|
S=C1NOC2C3C4CCC(C4)C23N1
|
S=C1NOC2C3C4CCC(C4)C23N1
| true
|
CC1CCC2C3C4CCC(C4)C23C1
|
S=C1NOC2C3C4CCC(C4)C23N1
| 196.275
| 50.7944
| 0.5628
| 2
| 2
| 25
| 33.29
|
C(OC1=C2OCC2=NS1)C1CCC1
|
C1CC(COc2snc3c2OC3)C1
| false
|
C1CC(CCC2CCC3CCC23)C1
|
C1CC(COc2snc3c2OC3)C1
| 197.259
| 49.282
| 2.2144
| 4
| 0
| 24
| 31.35
|
O=C1C2CCN3CC3C2=CS1(=O)=O
|
O=C1C2CCN3CC3C2=CS1(=O)=O
| true
|
CC1C2CCC3CC3C2CC1(C)C
|
O=C1C2CCN3CC3C2=CS1(=O)=O
| 199.231
| 45.4778
| -0.4706
| 4
| 0
| 22
| 54.22
|
CNC1(C#C)C(CC=C)CS1(=O)=O
|
C#CC1(NC)C(CC=C)CS1(=O)=O
| false
|
CCCC1CC(C)(C)C1(CC)CC
|
O=S1(=O)CCC1
| 199.275
| 52.7145
| 0.156
| 3
| 1
| 26
| 46.17
|
CC#CC1=C(C)N(C=C1Cl)C(C)=O
|
CC#Cc1c(Cl)cn(C(C)=O)c1C
| false
|
CCCC1C(C)CC(C(C)C)C1C
|
c1cc[nH]c1
| 195.649
| 53.0315
| 2.48142
| 2
| 0
| 23
| 22
|
CCN(O)C(=S)NC=CCC(O)=O
|
CCN(O)C(=S)NC=CCC(=O)O
| false
|
CCC(C)C(C)CCCCC(C)C
| 204.251
| 51.293
| 0.5604
| 3
| 3
| 25
| 72.8
|
|
OC(C#N)C#CS(=O)(=O)C(=O)C=C
|
C=CC(=O)S(=O)(=O)C#CC(O)C#N
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 199.187
| 43.5196
| -1.04082
| 5
| 1
| 18
| 95.23
|
|
NC1=C2C(CNS2(=O)=O)C2NCC12
|
NC1=C2C(CNS2(=O)=O)C2NCC12
| true
|
CC1C2CCC2C2CCC(C)(C)C12
|
O=S1(=O)NCC2C1=CC1CNC12
| 201.251
| 46.9066
| -1.6925
| 4
| 3
| 24
| 84.22
|
ON=CS(=O)(=O)C1OC1CC1CC1
|
O=S(=O)(C=NO)C1OC1CC1CC1
| false
|
CCCC(C)(C)C1CC1CC1CC1
|
C1CC1CC1CO1
| 205.235
| 45.2003
| 0.3437
| 5
| 1
| 24
| 79.26
|
CC=CNS(=O)(=O)C1=NOCON1
|
CC=CNS(=O)(=O)C1=NOCON1
| true
|
CCCCC(C)(C)C1CCCCC1
|
C1=NOCON1
| 207.211
| 44.4772
| -0.7807
| 6
| 2
| 22
| 89.02
|
NC1C2CC3CC1C2NN3C(N)=S
|
NC(=S)N1NC2C3CC1CC2C3N
| false
|
CC(C)C1CC2C3CC1CC2C3C
|
C1C2CC3CC1C3NN2
| 198.295
| 53.5255
| -0.8455
| 3
| 3
| 27
| 67.31
|
CN=C1N(O)C(CN)=CC(N)=C1Cl
|
CN=c1c(Cl)c(N)cc(CN)n1O
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
N=c1cccc[nH]1
| 202.645
| 50.4173
| -0.0498
| 5
| 3
| 24
| 89.56
|
COC1(C)CCNNC(=S)NC1=N
|
COC1(C)CCNNC(=S)NC1=N
| true
|
CCC1(C)CCCCC(C)CC1C
|
N=C1CCCNNC(=S)N1
| 202.283
| 54.6298
| -0.25883
| 4
| 4
| 27
| 69.17
|
C1NC2C=COC(C12)C1=CSC=N1
|
C1=CC2NCC2C(c2cscn2)O1
| false
|
C1CCC(C2CCCC3CCC32)C1
|
C1=CC2NCC2C(c2cscn2)O1
| 194.259
| 50.3607
| 1.3161
| 4
| 1
| 23
| 34.15
|
CCN=C1NC(=O)C(Cl)=C(O)N1C
|
CCN=c1[nH]c(=O)c(Cl)c(O)n1C
| false
|
CCCC1CC(C)C(C)C(C)C1C
|
N=c1[nH]ccc(=O)[nH]1
| 203.629
| 48.8125
| -0.007
| 4
| 2
| 23
| 70.38
|
O=C1NCC2=C(OC=NN1)SC=C2
|
O=C1NCc2ccsc2OC=NN1
| false
|
CC1CCCCC2CCCC2CC1
|
O=C1NCc2ccsc2OC=NN1
| 197.219
| 48.8104
| 0.883
| 4
| 2
| 20
| 62.72
|
COC1=NOC2CC(C1)NS2(=O)=O
|
COC1=NOC2CC(C1)NS2(=O)=O
| true
|
CCC1CCC2CC(C1)CC2(C)C
|
O=S1(=O)NC2CC=NOC1C2
| 206.223
| 44.3945
| -0.6156
| 5
| 1
| 23
| 76.99
|
CC1=C(SN=C1)C1=CCC(=N)N1N
|
Cc1cnsc1C1=CCC(=N)N1N
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=C1CC=C(c2ccns2)N1
| 194.263
| 53.1981
| 1.34909
| 4
| 2
| 23
| 66
|
CC12CNC1C(=O)S(=O)(=O)C(=C)C2
|
C=C1CC2(C)CNC2C(=O)S1(=O)=O
| false
|
CC1CC2(C)CCC2C(C)C1(C)C
|
C=C1CC2CNC2C(=O)S1(=O)=O
| 201.247
| 47.5815
| -0.1767
| 4
| 1
| 24
| 63.24
|
OCCC1COCC2=C1NSC2=O
|
O=c1s[nH]c2c1COCC2CCO
| false
|
CCCC1CCCC2C(C)CCC12
|
O=c1s[nH]c2c1COCC2
| 201.247
| 49.0395
| 0.4326
| 4
| 2
| 24
| 62.32
|
CC1=C2CC3=C(NSC3=O)C2=CS1
|
Cc1scc2c1Cc1c-2[nH]sc1=O
| false
|
CC1CCC2C1CC1C(C)CCC12
|
O=c1s[nH]c2c1Cc1cscc1-2
| 209.295
| 55.7957
| 2.37752
| 3
| 1
| 20
| 32.86
|
NC(CCS(=O)(=O)N1CCC1)C=C
|
C=CC(N)CCS(=O)(=O)N1CCC1
| false
|
CCC(C)CCC(C)(C)C1CCC1
|
C1CNC1
| 204.295
| 52.7662
| -0.0747
| 3
| 1
| 29
| 63.4
|
CCCC1=CSN=C1OC=CC#C
|
C#CC=COc1nscc1CCC
| false
|
CCCCCC1CCCC1CCC
|
c1cnsc1
| 193.271
| 54.71
| 2.6213
| 3
| 0
| 24
| 22.12
|
NCC12C3CC(OS(=O)(=O)C13)C2N
|
NCC12C(N)C3CC1C2S(=O)(=O)O3
| false
|
CCC12C(C)C3CC1C2C(C)(C)C3
|
O=S1(=O)OC2CC3C(C2)C31
| 204.251
| 45.1506
| -1.6105
| 5
| 2
| 25
| 95.41
|
OS(=O)(=O)CC=CN1C=NOC=N1
|
O=S(=O)(O)CC=CN1C=NOC=N1
| false
|
CC(C)(C)CCCC1CCCCC1
|
C1=NNC=NO1
| 205.195
| 45.4636
| -0.3933
| 6
| 1
| 20
| 91.56
|
CC(=O)C1=C(C)C2=C(O1)SC=C2C
|
CC(=O)c1oc2scc(C)c2c1C
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
c1cc2ccsc2o1
| 194.255
| 53.5695
| 3.31374
| 3
| 0
| 23
| 30.21
|
COC1=NSC2=C1N1CCCC1=N2
|
COc1nsc2nc3n(c12)CCC3
| false
|
CCC1CCC2CC3CCCC3C12
|
c1nsc2nc3n(c12)CCC3
| 195.247
| 50.278
| 1.4476
| 5
| 0
| 22
| 39.94
|
CCC1=C(N=C(CO)S1)C(C)C#C
|
C#CC(C)c1nc(CO)sc1CC
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1cscn1
| 195.287
| 54.6628
| 1.9345
| 3
| 1
| 26
| 33.12
|
O=S1(=O)CC2=CN3N=NC=C3C2N1
|
O=S1(=O)CC2=Cn3nncc3C2N1
| false
|
CC1(C)CC2CC3CCCC3C2C1
|
O=S1(=O)CC2=Cn3nncc3C2N1
| 198.207
| 43.9585
| -0.8933
| 5
| 1
| 19
| 76.88
|
C=CC1=C2ONC(=S)NNC2=CN1
|
C=Cc1[nH]cc2[nH][nH]c(=S)[nH]oc12
| false
|
CCC1CCC2CCC(C)CCC12
|
S=c1[nH][nH]c2c[nH]cc2o[nH]1
| 196.235
| 52.1698
| 2.24209
| 2
| 4
| 21
| 76.3
|
[O-][N+](=O)C1=NSC=C1C(=C)CC=O
|
C=C(CC=O)c1csnc1[N+](=O)[O-]
| false
|
CCCC(C)C1CCCC1C(C)C
|
c1cnsc1
| 198.203
| 48.4834
| 1.6535
| 5
| 0
| 19
| 73.1
|
CCC1OS(=O)(=O)NC1C1(C)CO1
|
CCC1OS(=O)(=O)NC1C1(C)CO1
| true
|
CCC1CC(C)(C)CC1C1(C)CC1
|
O=S1(=O)NC(C2CO2)CO1
| 207.251
| 45.3645
| -0.2129
| 4
| 1
| 26
| 67.93
|
CCC1(C)CCN(NC1)S(N)(=O)=O
|
CCC1(C)CCN(S(N)(=O)=O)NC1
| false
|
CCC1(C)CCC(C(C)(C)C)CC1
|
C1CCNNC1
| 207.299
| 50.8309
| -0.1835
| 3
| 2
| 30
| 75.43
|
CC1CC2(CN2C(=S)N1N)C(C)=C
|
C=C(C)C12CC(C)N(N)C(=S)N1C2
| false
|
CC1CC2(C(C)C)CC2C(C)C1C
|
S=C1NCCC2CN12
| 197.307
| 56.9544
| 0.8697
| 2
| 1
| 28
| 32.27
|
OCC=C1OC(CO)C(=C)S1(=O)=O
|
C=C1C(CO)OC(=CCO)S1(=O)=O
| false
|
CCCC1CC(CC)C(C)C1(C)C
|
C=C1COC(=C)S1(=O)=O
| 206.219
| 45.1874
| -0.8603
| 5
| 2
| 23
| 83.83
|
CC12CC3(CN=C1N3)S(=O)(=O)CO2
|
CC12CC3(CN=C1N3)S(=O)(=O)CO2
| true
|
CC12CCC(C)(C)C3(CCC1C3)C2
|
O=S1(=O)COC2CC13CN=C2N3
| 202.235
| 46.0625
| -0.7507
| 5
| 1
| 23
| 67.76
|
CCC(CC#C)N1SN=C(N)C1=O
|
C#CCC(CC)n1snc(N)c1=O
| false
|
CCCC(CC)C1CCC(C)C1C
|
O=c1cns[nH]1
| 197.263
| 53.5644
| 0.8614
| 5
| 1
| 24
| 60.91
|
CC1CC(C1)ON1N=CC(Cl)=C1N
|
CC1CC(On2ncc(Cl)c2N)C1
| false
|
CC1CC(CC2CCC(C)C2C)C1
|
c1cnn(OC2CCC2)c1
| 201.657
| 50.4154
| 1.3458
| 4
| 1
| 25
| 53.07
|
CC(OCC#N)S(=O)(=O)NC(C)=N
|
CC(=N)NS(=O)(=O)C(C)OCC#N
| false
|
CCCCC(C)C(C)(C)CC(C)C
| 205.239
| 46.4832
| -0.21085
| 5
| 2
| 24
| 103.04
|
|
CC1=C(Cl)C=C2NC3CC3N2C1=O
|
Cc1c(Cl)cc2n(c1=O)C1CC1N2
| false
|
CC1CC2CC3CC3C2C(C)C1C
|
O=c1cccc2n1C1CC1N2
| 196.637
| 51.5137
| 1.54902
| 3
| 1
| 22
| 34.03
|
CS(=O)(=O)CC1C2CN(O)C(=O)C12
|
CS(=O)(=O)CC1C2CN(O)C(=O)C21
| false
|
CC1CC2C(CC(C)(C)C)C2C1C
|
O=C1NCC2CC12
| 205.235
| 43.6803
| -0.8754
| 4
| 1
| 24
| 74.68
|
O=C1C2CC3=C(SC=C3)C2C1C#N
|
N#CC1C(=O)C2Cc3ccsc3C12
| false
|
CCC1C(C)C2CC3CCCC3C12
|
O=C1CC2c3sccc3CC12
| 189.239
| 48.364
| 1.72648
| 3
| 0
| 20
| 40.86
|
CN1NS(=O)(=O)OC2=C1NC=C2C
|
Cc1c[nH]c2c1OS(=O)(=O)NN2C
| false
|
CC1CC(C)(C)CC2C(C)CCC12
|
O=S1(=O)NNc2[nH]ccc2O1
| 203.223
| 46.6162
| -0.09888
| 4
| 2
| 22
| 74.43
|
CCNCC1=CN(OC=C)C(=N)S1
|
C=COn1cc(CNCC)sc1=N
| false
|
CCCCC1CC(C)C(CCC)C1
|
N=c1[nH]ccs1
| 199.279
| 52.3214
| 0.71067
| 5
| 2
| 26
| 50.04
|
OCC(CCC1=CSC=N1)NN=C
|
C=NNC(CO)CCc1cscn1
| false
|
CCCC(CC)CCC1CCCC1
|
c1cscn1
| 199.279
| 53.9935
| 0.6418
| 5
| 2
| 26
| 57.51
|
C=COC1=NNS(=O)(=O)COC=C1
|
C=COC1=NNS(=O)(=O)COC=C1
| true
|
CCCC1CCCCC(C)(C)CC1
|
O=S1(=O)COC=CC=NN1
| 204.207
| 45.8645
| -0.1192
| 5
| 1
| 21
| 76.99
|
NCC(CN)C1=C(Cl)C=NOC1=O
|
NCC(CN)c1c(Cl)cnoc1=O
| false
|
CCC(CC)C1C(C)CCCC1C
|
O=c1cccno1
| 203.629
| 48.6328
| -0.3108
| 5
| 2
| 23
| 95.14
|
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