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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC2=CSC(C(=N)NN)=C12
|
CN1CCc2csc(C(=N)NN)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1scc2c1CCN2
| 196.279
| 55.4448
| 0.52907
| 4
| 3
| 25
| 65.14
|
O=S1(=O)C2N=C3NN=CC13N1CC21
|
O=S1(=O)C2N=C3NN=CC31N1CC21
| false
|
CC1(C)C2CC3CCCC31C1CC21
|
O=S1(=O)C2N=C3NN=CC31N1CC21
| 198.207
| 44.9955
| -1.8775
| 6
| 1
| 19
| 73.9
|
CC(C)N1C=NC(C)C(C)S1(=O)=O
|
CC1N=CN(C(C)C)S(=O)(=O)C1C
| false
|
CC(C)C1CCC(C)C(C)C1(C)C
|
O=S1(=O)CCN=CN1
| 204.295
| 53.3108
| 0.8455
| 3
| 0
| 29
| 49.74
|
CN1N=C(N=C1S(=O)(=O)CO)C#N
|
Cn1nc(C#N)nc1S(=O)(=O)CO
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
c1nc[nH]n1
| 202.195
| 39.9896
| -1.58972
| 7
| 1
| 19
| 108.87
|
CC1CC2C(O)C2N2C=C(Cl)C=C12
|
CC1CC2C(O)C2n2cc(Cl)cc21
| false
|
CC1CC2C(C)CC3C(C)C3C2C1
|
c1cc2n(c1)C1CC1CC2
| 197.665
| 51.0078
| 2.1805
| 2
| 1
| 25
| 25.16
|
COC1CN=C2N=NSN2C2CC12
|
COC1CN=C2N=NSN2C2CC12
| true
|
CCC1CCC2CCCC2C2CC12
|
C1CC2CC2N2SN=NC2=N1
| 198.251
| 49.28
| 1.0905
| 6
| 0
| 23
| 49.55
|
CN1CC=CNS(=O)(=O)C2C(N)C12
|
CN1CC=CNS(=O)(=O)C2C(N)C21
| false
|
CC1CCCCC(C)(C)C2C(C)C12
|
O=S1(=O)NC=CCNC2CC21
| 203.267
| 49.3769
| -1.557
| 4
| 2
| 26
| 75.43
|
C=C1CS(=O)(=O)C(=C)C(=O)OC1=C
|
C=C1CS(=O)(=O)C(=C)C(=O)OC1=C
| true
|
CC1CC(C)C(C)C(C)(C)CC1C
|
C=C1CS(=O)(=O)C(=C)C(=O)OC1=C
| 200.215
| 47.2988
| 0.5416
| 4
| 0
| 21
| 60.44
|
CN1N=CC2=C1C=CCS(=O)(=O)O2
|
Cn1ncc2c1C=CCS(=O)(=O)O2
| false
|
CC1CCC2CC(C)(C)CCCC12
|
O=S1(=O)CC=Cc2[nH]ncc2O1
| 200.219
| 46.6568
| 0.1555
| 5
| 0
| 21
| 61.19
|
CCC(=NOC)S(=O)(=O)C(C)C#N
|
CCC(=NOC)S(=O)(=O)C(C)C#N
| true
|
CCCC(CC)C(C)(C)C(C)CC
| 204.251
| 48.7298
| 0.68318
| 5
| 0
| 25
| 79.52
|
|
CC1C2=C(C(=N)SN2)C1(C=O)C#C
|
C#CC1(C=O)c2c([nH]sc2=N)C1C
| false
|
CCC1(CC)C(C)C2CCC(C)C21
|
N=c1s[nH]c2c1CC2
| 192.243
| 49.5144
| 0.74267
| 3
| 2
| 21
| 56.71
|
CCN1CC2=CCCCC2S1(=O)=O
|
CCN1CC2=CCCCC2S1(=O)=O
| true
|
CCC1CC2CCCCC2C1(C)C
|
O=S1(=O)NCC2=CCCCC21
| 201.291
| 51.8888
| 1.1306
| 2
| 0
| 28
| 37.38
|
CNC1(C)CNC(=S)NC=C(C)C1
|
CNC1(C)CNC(=S)NC=C(C)C1
| true
|
CCC1(C)CCC(C)CCC(C)C1
|
S=C1NC=CCCCN1
| 199.323
| 59.5751
| 0.7361
| 2
| 3
| 30
| 36.09
|
CC1CC=CC=CC2=C1C(Cl)=CS2
|
CC1CC=CC=Cc2scc(Cl)c21
| false
|
CC1CCCCCC2CCC(C)C12
|
C1=CCCc2ccsc2C=C1
| 210.729
| 60.535
| 4.4781
| 1
| 0
| 24
| 0
|
CCC(N)C(N)C(N)S(=O)(=O)NC
|
CCC(N)C(N)C(N)S(=O)(=O)NC
| true
|
CCC(C)C(C)C(C)C(C)(C)CC
| 210.303
| 52.1967
| -2.115
| 5
| 4
| 31
| 124.23
|
|
CC12CC1(OCC2CO)S(C)(=O)=O
|
CC12CC1(S(C)(=O)=O)OCC2CO
| false
|
CCC1CCC2(C(C)(C)C)CC12C
|
C1CC2CC2O1
| 206.263
| 46.8266
| -0.224
| 4
| 1
| 27
| 63.6
|
CC1=C(Cl)C(=CS1)N1C=NCC1=N
|
Cc1scc(N2C=NCC2=N)c1Cl
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=C1CN=CN1c1ccsc1
| 213.693
| 57.6307
| 2.53549
| 3
| 1
| 21
| 39.45
|
CC1CCN1N(C)S(=O)(=O)C(N)=N
|
CC1CCN1N(C)S(=O)(=O)C(=N)N
| false
|
CC1CCC1C(C)C(C)(C)C(C)C
|
C1CNC1
| 206.271
| 49.3819
| -0.84933
| 4
| 2
| 27
| 90.49
|
CC(N)C1C2CC2ONC(=S)N1O
|
CC(N)C1C2CC2ONC(=S)N1O
| true
|
CC(C)C1C(C)C(C)CCC2CC21
|
S=C1NCC2CC2ON1
| 203.267
| 49.7766
| -0.3984
| 4
| 3
| 26
| 70.75
|
CCN(N)C(=O)C1CC2=NSC=C12
|
CCN(N)C(=O)C1Cc2nscc21
| false
|
CCC(C)C(C)C1CC2CCCC21
|
c1snc2c1CC2
| 197.263
| 50.1334
| 0.505
| 4
| 1
| 24
| 59.22
|
CC=C(CN)C#CC1=COC=C1Cl
|
CC=C(C#Cc1cocc1Cl)CN
| false
|
CCC(CC)CCC1CCCC1C
|
c1ccoc1
| 195.649
| 53.4074
| 2.1895
| 2
| 1
| 23
| 39.16
|
OC1=C2C3CC3C3(CCO3)C2=NS1
|
Oc1snc2c1C1CC1C21CCO1
| false
|
CC1CCC2C1C1CC1C21CCC1
|
c1snc2c1C1CC1C21CCO1
| 195.243
| 46.8738
| 1.5814
| 4
| 1
| 22
| 42.35
|
CC1=CC=C2C(=C)OC=NC2=C1Cl
|
C=C1OC=Nc2c1ccc(C)c2Cl
| false
|
CC1CCC2C(C)CCCC2C1C
|
C=C1OC=Nc2ccccc21
| 193.633
| 54.46
| 3.30912
| 2
| 0
| 21
| 21.59
|
C=CC1CC(C2OC12)C1=CSC=N1
|
C=CC1CC(c2cscn2)C2OC12
| false
|
CCC1CC(C2CCCC2)C2CC12
|
c1nc(C2CCC3OC32)cs1
| 193.271
| 51.82
| 2.2
| 3
| 0
| 24
| 25.42
|
OCCN1C(=O)C(NNC1=S)C#C
|
C#CC1NNC(=S)N(CCO)C1=O
| false
|
CCCC1C(C)CCC(CC)C1C
|
O=C1CNNC(=S)N1
| 199.235
| 50.2892
| -1.7982
| 4
| 3
| 22
| 64.6
|
NC1=CC(OCC2=NC=CS2)=NO1
|
Nc1cc(OCc2nccs2)no1
| false
|
CC1CCC(CCC2CCCC2)C1
|
c1csc(COc2ccon2)n1
| 197.219
| 47.3614
| 1.2923
| 6
| 1
| 20
| 74.17
|
OC1=CC(Cl)=CC=C1C(=C)NC=O
|
C=C(NC=O)c1ccc(Cl)cc1O
| false
|
CCCC(C)C1CCC(C)CC1C
|
c1ccccc1
| 197.621
| 51.3505
| 1.7623
| 2
| 2
| 21
| 49.33
|
OC1CC1(C=O)C1=CSN(O)C1=N
|
N=c1c(C2(C=O)CC2O)csn1O
| false
|
CCC1(C2CCC(C)C2C)CC1C
|
N=c1[nH]scc1C1CC1
| 200.219
| 43.714
| -0.53233
| 6
| 3
| 21
| 86.31
|
OC1CNC(=N)C2(CNC(=S)N2)C1
|
N=C1NCC(O)CC12CNC(=S)N2
| false
|
CC1CCC(C)C2(CCC(C)C2)C1
|
N=C1NCCCC12CNC(=S)N2
| 200.267
| 52.8206
| -1.46563
| 3
| 5
| 25
| 80.17
|
ON=CN1OC2=C(OC=C2Cl)C1=C
|
C=C1c2occ(Cl)c2ON1C=NO
| false
|
CCCC1CC2C(C)CCC2C1C
|
C=C1NOc2ccoc21
| 200.581
| 45.4975
| 1.9306
| 4
| 1
| 18
| 58.2
|
OC(C=O)(C(=O)C#C)C1=CSC=N1
|
C#CC(=O)C(O)(C=O)c1cscn1
| false
|
CCC(C)C(C)(CC)C1CCCC1
|
c1cscn1
| 195.199
| 45.9148
| -0.2681
| 5
| 1
| 18
| 67.26
|
CC1=NSC2=C1OC(CC2)C=NN
|
Cc1nsc2c1OC(C=NN)CC2
| false
|
CCCC1CCC2CCC(C)C2C1
|
c1nsc2c1OCCC2
| 197.263
| 52.2674
| 1.08962
| 5
| 1
| 24
| 60.5
|
CC12CC(N1)C1=C2N2SC=CC2=C1
|
CC12CC(N1)c1cc3ccsn3c12
| false
|
CC12CC(C1)C1CC3CCCC3C12
|
c1cc2cc3c(n2s1)C1CC3N1
| 190.271
| 53.1197
| 2.264
| 3
| 1
| 23
| 16.44
|
NCC1=C2OC3=CNC=C3C2=NS1
|
NCc1snc2c1oc1c[nH]cc12
| false
|
CCC1CCC2C3CCCC3CC12
|
c1[nH]cc2c1oc1csnc12
| 193.231
| 51.6341
| 1.8293
| 4
| 2
| 20
| 67.84
|
CC(=C)C1=CC(CCC#N)=C(N)S1
|
C=C(C)c1cc(CCC#N)c(N)s1
| false
|
CCCCC1CC(C(C)C)CC1C
|
c1ccsc1
| 192.287
| 57.3734
| 2.81958
| 3
| 1
| 25
| 49.81
|
CCC(=C)CC1=CSN(C)C1=NO
|
C=C(CC)Cc1csn(C)c1=NO
| false
|
CCC(C)CC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 198.291
| 53.7745
| 1.8852
| 4
| 1
| 27
| 37.52
|
CCC(C)N1N=CC=CNS1(=O)=O
|
CCC(C)N1N=CC=CNS1(=O)=O
| true
|
CCC(C)C1CCCCCC1(C)C
|
O=S1(=O)NC=CC=NN1
| 203.267
| 51.2795
| 0.4344
| 3
| 1
| 26
| 61.77
|
NC1(CC1)C#CC1=NCS(=O)(=O)N1
|
NC1(C#CC2=NCS(=O)(=O)N2)CC1
| false
|
CC1(C)CCC(CCC2(C)CC2)C1
|
O=S1(=O)CN=C(C#CC2CC2)N1
| 199.235
| 48.2859
| -1.2299
| 4
| 2
| 22
| 84.55
|
C1CC(CCC=C1)OC1=NN=NS1
|
C1=CCCC(Oc2nnns2)CC1
| false
|
C1CCCC(CC2CCCC2)CC1
|
C1=CCCC(Oc2nnns2)CC1
| 197.263
| 49.728
| 1.8107
| 5
| 0
| 24
| 47.9
|
CN1C=C2C3=CSN=C3C=C2C1=O
|
CN1C=C2C(=Cc3nscc32)C1=O
| false
|
CC1CC2C3CCCC3CC2C1C
|
O=C1NC=C2C1=Cc1nscc12
| 190.227
| 50.838
| 1.353
| 3
| 0
| 19
| 33.2
|
CC(O)COC1=CC(CN)=C(O)S1
|
CC(O)COc1cc(CN)c(O)s1
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1ccsc1
| 203.263
| 51.051
| 0.672
| 5
| 3
| 26
| 75.71
|
NCC1=C(C=CC2CC2)C(O)=CS1
|
NCc1scc(O)c1C=CC1CC1
| false
|
CCC1CCC(C)C1CCC1CC1
|
C(=CC1CC1)c1ccsc1
| 195.287
| 55.6332
| 2.3356
| 3
| 2
| 26
| 46.25
|
CC1(C)C2OCC2NC2=CSN=C12
|
CC1(C)c2nscc2NC2COC21
| false
|
CC1(C)C2CCCC2CC2CCC21
|
c1snc2c1NC1COC1C2
| 196.275
| 52.2907
| 1.6136
| 4
| 1
| 25
| 34.15
|
CC(C=C)(C1=CNC=C1)S(N)(=O)=O
|
C=CC(C)(c1cc[nH]c1)S(N)(=O)=O
| false
|
CCC(C)(C1CCCC1)C(C)(C)C
|
c1cc[nH]c1
| 200.263
| 51.4489
| 0.7044
| 2
| 2
| 25
| 75.95
|
CC1(N=CNN2C1CNC2=S)C#N
|
CC1(C#N)N=CNN2C(=S)NCC21
| false
|
CCC1(C)CCCC2C(C)CCC21
|
S=C1NCC2CN=CNN12
| 195.251
| 51.8734
| -0.62612
| 4
| 2
| 22
| 63.45
|
C=CCC(=N)NC=C1CNC(=S)N1
|
C=CCC(=N)NC=C1CNC(=S)N1
| true
|
CCCC(C)CCC1CCC(C)C1
|
C=C1CNC(=S)N1
| 196.279
| 57.4958
| 0.44847
| 2
| 4
| 25
| 59.94
|
CCC1OC(OC=C1)C1=NC=NS1
|
CCC1C=COC(c2ncns2)O1
| false
|
CCC1CCCC(C2CCCC2)C1
|
C1=COC(c2ncns2)OC1
| 198.247
| 48.039
| 1.8758
| 5
| 0
| 23
| 44.24
|
CCCN=C1C=C(SN1C=N)C#N
|
CCCN=c1cc(C#N)sn1C=N
| false
|
CCCCC1CC(CC)CC1CC
|
N=c1ccs[nH]1
| 194.263
| 51.9267
| 1.18715
| 5
| 1
| 23
| 64.93
|
CNCC=CC1=C(O)SC(N)=C1Cl
|
CNCC=Cc1c(O)sc(N)c1Cl
| false
|
CCCCCC1C(C)CC(C)C1C
|
c1ccsc1
| 218.709
| 58.3669
| 1.9219
| 4
| 3
| 24
| 58.28
|
CC1CNS(=O)(=O)NC(=N)C1C#N
|
CC1CNS(=O)(=O)NC(=N)C1C#N
| true
|
CCC1C(C)CCC(C)(C)CC1C
|
N=C1CCCNS(=O)(=O)N1
| 202.239
| 46.0519
| -0.82285
| 4
| 3
| 23
| 105.84
|
CC1NCC11CCOCS(=O)(=O)N1
|
CC1NCC12CCOCS(=O)(=O)N2
| false
|
CC1CCC12CCCCC(C)(C)C2
|
O=S1(=O)COCCC2(CNC2)N1
| 206.267
| 47.6872
| -0.9859
| 4
| 2
| 27
| 67.43
|
NS(=O)(=O)N1CC(=O)C2(CCN2)C1
|
NS(=O)(=O)N1CC(=O)C2(CCN2)C1
| true
|
CC1CC(C(C)(C)C)CC12CCC2
|
O=C1CNCC12CCN2
| 205.239
| 45.0379
| -2.1933
| 4
| 2
| 24
| 92.5
|
OC1CC23CC2(CNCC3)S1(=O)=O
|
O=S1(=O)C(O)CC23CCNCC21C3
| false
|
CC1CC23CCCCC2(C3)C1(C)C
|
O=S1(=O)CCC23CCNCC21C3
| 203.263
| 46.8113
| -0.7545
| 4
| 2
| 26
| 66.4
|
CC=C(CC1=CSN=N1)C1CCO1
|
CC=C(Cc1csnn1)C1CCO1
| false
|
CCC(CC1CCCC1)C1CCC1
|
C=C(Cc1csnn1)C1CCO1
| 196.275
| 51.727
| 1.8158
| 4
| 0
| 25
| 35.01
|
CN1C(CC(N)=N)=CSC1=NC=O
|
Cn1c(CC(=N)N)csc1=NC=O
| false
|
CCCC1CCC(CC(C)C)C1C
|
N=c1[nH]ccs1
| 198.251
| 50.5351
| -0.37783
| 4
| 2
| 23
| 84.23
|
CC1=CC=C(NC(=O)C(=O)NO)S1
|
Cc1ccc(NC(=O)C(=O)NO)s1
| false
|
CCC(C)C(C)CC1CCC(C)C1
|
c1ccsc1
| 200.219
| 47.6149
| 0.50042
| 4
| 3
| 21
| 78.43
|
NCCN1SC=C(NC2CC2)C1=O
|
NCCn1scc(NC2CC2)c1=O
| false
|
CCCC1CCC(CC2CC2)C1C
|
O=c1[nH]scc1NC1CC1
| 199.279
| 54.2781
| 0.4428
| 5
| 2
| 26
| 60.05
|
CS(=O)(=O)OC(=C)C1=C(O)C=CN1
|
C=C(OS(C)(=O)=O)c1[nH]ccc1O
| false
|
CC1CCCC1C(C)CC(C)(C)C
|
c1cc[nH]c1
| 203.219
| 47.4203
| 0.6672
| 4
| 2
| 22
| 79.39
|
C=CCC1=C2CCC2=C(S1)N1CC1
|
C=CCc1sc(N2CC2)c2c1CC2
| false
|
CCCC1CC(C2CC2)C2CCC12
|
c1sc(N2CC2)c2c1CC2
| 191.299
| 57.841
| 2.3952
| 2
| 0
| 26
| 3.01
|
CN1CC(=CC=O)N2SC=NC2=N1
|
CN1CC(=CC=O)N2SC=NC2=N1
| true
|
CCCC1CC(C)CC2CCCC12
|
C=C1CNN=C2N=CSN12
| 196.235
| 52.134
| 0.2777
| 6
| 0
| 21
| 48.27
|
CC(=O)C1ON=CC1C1=CN=NS1
|
CC(=O)C1ON=CC1c1cnns1
| false
|
CC(C)C1CCCC1C1CCCC1
|
C1=NOCC1c1cnns1
| 197.219
| 46.696
| 0.5953
| 6
| 0
| 20
| 64.44
|
CC1(C)ON=CS(=O)(=O)C(O1)C=C
|
C=CC1OC(C)(C)ON=CS1(=O)=O
| false
|
CCC1CC(C)(C)CCCC1(C)C
|
O=S1(=O)C=NOCOC1
| 205.235
| 47.6458
| 0.6395
| 5
| 0
| 24
| 64.96
|
COCC#CC1=C(Cl)C(CO)=NO1
|
COCC#Cc1onc(CO)c1Cl
| false
|
CCCCCC1CCC(CC)C1C
|
c1cnoc1
| 201.609
| 46.1898
| 0.8182
| 4
| 1
| 21
| 55.49
|
CC1=C(Cl)C(=O)N(C=C1)C(=O)C#N
|
Cc1ccn(C(=O)C#N)c(=O)c1Cl
| false
|
CCC(C)C1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 196.593
| 46.6885
| 0.9739
| 4
| 0
| 18
| 62.86
|
CCC1OC2=NNCCN2S1(=O)=O
|
CCC1OC2=NNCCN2S1(=O)=O
| true
|
CCC1CC2CCCCC2C1(C)C
|
O=S1(=O)COC2=NNCCN21
| 205.239
| 46.2275
| -0.7413
| 5
| 1
| 24
| 71
|
CS(=O)(=O)OC1=NC(=N)N=C1C#C
|
C#CC1=NC(=N)N=C1OS(C)(=O)=O
| false
|
CCC1CC(C)CC1CC(C)(C)C
|
N=C1N=CC=N1
| 199.191
| 47.3585
| -0.61633
| 4
| 1
| 18
| 91.94
|
CC1CC2=C(OS(=O)(=O)CC2)C=C1
|
CC1C=CC2=C(CCS(=O)(=O)O2)C1
| false
|
CC1CCC2CC(C)(C)CCC2C1
|
O=S1(=O)CCC2=C(C=CCC2)O1
| 200.259
| 49.4358
| 1.5866
| 3
| 0
| 25
| 43.37
|
O=S(=O)(CNCCC#C)C#CC#N
|
C#CCCNCS(=O)(=O)C#CC#N
| false
|
CCCCCCC(C)(C)CCCC
| 196.231
| 48.6285
| -0.54392
| 4
| 1
| 21
| 69.96
|
|
CC(C=O)N(C)C1=CC(=O)N(O)S1
|
CC(C=O)N(C)c1cc(=O)n(O)s1
| false
|
CCC(C)C(C)C1CC(C)C(C)C1
|
O=c1ccs[nH]1
| 202.235
| 49.6925
| 0.1707
| 6
| 1
| 23
| 62.54
|
CC=CN1C(=O)C(=NC)N(C)C1=S
|
CC=CN1C(=O)C(=NC)N(C)C1=S
| true
|
CCCC1C(C)C(C)C(CC)C1C
|
N=C1NC(=S)NC1=O
| 197.263
| 55.38
| 0.6072
| 3
| 0
| 24
| 35.91
|
NC1=C2C(NCC2=CS1)C(=C)C#N
|
C=C(C#N)C1NCc2csc(N)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1scc2c1CNC2
| 191.259
| 53.0651
| 1.55438
| 4
| 2
| 22
| 61.84
|
COC1C2C1C1=NSC(C)=C1C2=O
|
COC1C2C(=O)c3c(nsc3C)C12
| false
|
CCC1C2C(C)C3C(C)CCC3C12
|
O=C1c2csnc2C2CC12
| 195.243
| 48.2095
| 1.37622
| 4
| 0
| 22
| 39.19
|
NC1CN=CNC2=C1C(CO)=CS2
|
NC1CN=CNc2scc(CO)c21
| false
|
CCC1CCC2CCCCC(C)C12
|
C1=NCCc2ccsc2N1
| 197.263
| 54.1519
| 0.694
| 5
| 3
| 24
| 70.64
|
O=S1(=O)OCCC1(NCC#C)C#N
|
C#CCNC1(C#N)CCOS1(=O)=O
| false
|
CCCCC1(CC)CCCC1(C)C
|
O=S1(=O)CCCO1
| 200.219
| 44.6685
| -0.82082
| 5
| 1
| 21
| 79.19
|
CC(C)=NN1OC(=O)C2=CSC=C12
|
CC(C)=Nn1oc(=O)c2cscc21
| false
|
CC(C)CC1CC(C)C2CCCC12
|
O=c1o[nH]c2cscc12
| 196.231
| 52.532
| 1.8999
| 5
| 0
| 21
| 47.5
|
ON=C1OC=C(CC2=CSC=N2)O1
|
ON=c1occ(Cc2cscn2)o1
| false
|
CCC1CCC(CC2CCCC2)C1
|
N=c1occ(Cc2cscn2)o1
| 198.203
| 43.2435
| 1.2098
| 6
| 1
| 19
| 71.76
|
ON=C1C(=C)C(=CS1(=O)=O)C1CO1
|
C=C1C(C2CO2)=CS(=O)(=O)C1=NO
| false
|
CCC1C(C)C(C2CC2)CC1(C)C
|
C=C1C(=N)S(=O)(=O)C=C1C1CO1
| 201.203
| 45.1043
| 0.0414
| 5
| 1
| 20
| 79.26
|
CNS(=O)(=O)C1CN1C(C)C(N)=N
|
CNS(=O)(=O)C1CN1C(C)C(=N)N
| false
|
CCC(C)(C)C1CC1C(C)C(C)C
|
C1CN1
| 206.271
| 49.8496
| -1.49823
| 4
| 3
| 27
| 99.05
|
CCN1OCC(=O)C=CNS1(=O)=O
|
CCN1OCC(=O)C=CNS1(=O)=O
| true
|
CCC1CCC(C)CCCC1(C)C
|
O=C1C=CNS(=O)(=O)NOC1
| 206.223
| 44.5345
| -0.8293
| 4
| 1
| 23
| 75.71
|
ONC(=S)N(OC1COC1)C1CC1
|
ONC(=S)N(OC1COC1)C1CC1
| true
|
CCC(C)C(CC1CCC1)C1CC1
|
C1CC1NOC1COC1
| 204.251
| 48.0732
| 0.0449
| 4
| 2
| 25
| 53.96
|
CN1C=CC(Cl)=C1N(O)C(=O)C=C
|
C=CC(=O)N(O)c1c(Cl)ccn1C
| false
|
CCC(C)C(C)C1C(C)CCC1C
|
c1cc[nH]c1
| 200.625
| 49.8925
| 1.5867
| 3
| 1
| 22
| 45.47
|
CC1(CC2=C(N1)C=C(CO)S2)C#N
|
CC1(C#N)Cc2sc(CO)cc2N1
| false
|
CCC1CC2CC(C)(CC)CC2C1
|
c1cc2c(s1)CCN2
| 194.259
| 51.5865
| 1.49068
| 4
| 2
| 23
| 56.05
|
CC=NOC1CC1C1NCS1(=O)=O
|
CC=NOC1CC1C1NCS1(=O)=O
| true
|
CCCCC1CC1C1CCC1(C)C
|
O=S1(=O)CNC1C1CC1
| 204.251
| 47.8565
| -0.3012
| 5
| 1
| 25
| 67.76
|
CCC(CC)C1=CN(NC)C(=N)S1
|
CCC(CC)c1cn(NC)c(=N)s1
| false
|
CCC1CC(C(CC)CC)CC1C
|
N=c1[nH]ccs1
| 199.323
| 56.7714
| 2.10597
| 4
| 2
| 30
| 40.81
|
CN1CC(C#C)C2=CC=C(Cl)C=C12
|
C#CC1CN(C)c2cc(Cl)ccc21
| false
|
CCC1CC(C)C2CC(C)CCC12
|
c1ccc2c(c1)CCN2
| 191.661
| 56.296
| 2.5066
| 1
| 0
| 23
| 3.24
|
CC1C(C)(O)C1(N)CCS(N)(=O)=O
|
CC1C(C)(O)C1(N)CCS(N)(=O)=O
| true
|
CC1C(C)(C)C1(C)CCC(C)(C)C
|
C1CC1
| 208.283
| 49.2974
| -1.2368
| 4
| 3
| 29
| 106.41
|
CCCCN1SC(=O)N=C1C=NO
|
CCCCn1sc(=O)nc1C=NO
| false
|
CCCCC1CC(C)CC1CCC
|
O=c1nc[nH]s1
| 201.251
| 50.6625
| 0.913
| 6
| 1
| 24
| 67.48
|
C=CCC1CC=NN2C=CSC2=N1
|
C=CCC1CC=NN2C=CSC2=N1
| true
|
CCCC1CCCC2CCCC2C1
|
C1=CN2N=CCCN=C2S1
| 193.275
| 57.716
| 2.1966
| 4
| 0
| 24
| 27.96
|
OC1=CSC(C(=CC=C)C#C)=C1O
|
C#CC(=CC=C)c1scc(O)c1O
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1ccsc1
| 192.239
| 54.6556
| 2.3619
| 3
| 2
| 21
| 40.46
|
NN1SC(CN2CC2CO)=CC1=O
|
Nn1sc(CN2CC2CO)cc1=O
| false
|
CCC1CC1CC1CC(C)C(C)C1
|
O=c1cc(CN2CC2)s[nH]1
| 201.251
| 50.0132
| -1.1999
| 6
| 2
| 24
| 71.26
|
ON=CC(O)CCCC1=NC=NS1
|
ON=CC(O)CCCc1ncns1
| false
|
CCCC(C)CCCC1CCCC1
|
c1ncsn1
| 201.251
| 49.1323
| 0.6817
| 6
| 2
| 24
| 78.6
|
O=S1(=O)CC2C3NC11CC3NCC21
|
O=S1(=O)CC2C3NC14CC3NCC24
| false
|
CC1(C)CC2C3CC14CC3CCC24
|
O=S1(=O)CC2C3NC14CC3NCC24
| 200.263
| 46.8292
| -1.3092
| 4
| 2
| 25
| 58.2
|
CC(C)OS(=O)(=O)CN1CCC=N1
|
CC(C)OS(=O)(=O)CN1CCC=N1
| true
|
CC(C)CC(C)(C)CC1CCCC1
|
C1=NNCC1
| 206.267
| 49.8228
| 0.3902
| 5
| 0
| 27
| 58.97
|
CC(C)S(=O)(=O)ON=C1CCC=C1
|
CC(C)S(=O)(=O)ON=C1C=CCC1
| false
|
CC(C)C(C)(C)CCC1CCCC1
|
N=C1C=CCC1
| 203.263
| 50.9498
| 1.4472
| 4
| 0
| 26
| 55.73
|
CC(O)C1N2NS(=O)(=O)C(=C)C12C
|
C=C1C2(C)C(C(C)O)N2NS1(=O)=O
| false
|
CC(C)C1C2CC(C)(C)C(C)C21C
|
C=C1C2CN2NS1(=O)=O
| 204.251
| 46.9083
| -0.8282
| 4
| 2
| 25
| 69.41
|
CC1(CC(=O)CC2CC12)S(C)(=O)=O
|
CC1(S(C)(=O)=O)CC(=O)CC2CC21
| false
|
CC1CC2CC2C(C)(C(C)(C)C)C1
|
O=C1CCC2CC2C1
| 202.275
| 49.0868
| 0.7887
| 3
| 0
| 27
| 51.21
|
CC1=C(C2CCC3NC23)C(=O)NS1
|
Cc1s[nH]c(=O)c1C1CCC2NC21
| false
|
CC1CCC(C)C1C1CCC2CC21
|
O=c1[nH]scc1C1CCC2NC21
| 196.275
| 52.3634
| 0.96262
| 3
| 2
| 25
| 54.8
|
CC1=CN2C(=N)SC=C2C(CO)C1
|
CC1=Cn2c(csc2=N)C(CO)C1
| false
|
CCC1CC(C)CC2C(C)CCC12
|
N=c1scc2n1C=CCC2
| 196.275
| 52.5545
| 1.36947
| 4
| 2
| 25
| 49.01
|
CC1=CCC2=NOCS(=O)(=O)CC12
|
CC1=CCC2=NOCS(=O)(=O)CC12
| true
|
CC1CCC2CCCC(C)(C)CC12
|
O=S1(=O)CON=C2CC=CC2C1
| 201.247
| 49.0378
| 0.7111
| 4
| 0
| 24
| 55.73
|
OCC1=C(C=CC=O)C(CO)=CS1
|
O=CC=Cc1c(CO)csc1CO
| false
|
CCCCC1C(CC)CCC1CC
|
c1ccsc1
| 198.243
| 51.2626
| 0.9448
| 4
| 2
| 23
| 57.53
|
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