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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=C(Cl)C(=O)N(OC2CC2)C=C1
|
O=c1c(Cl)c(Cl)ccn1OC1CC1
| false
|
CC1CCC(CC2CC2)C(C)C1C
|
O=c1ccccn1OC1CC1
| 220.055
| 50.324
| 1.7461
| 3
| 0
| 20
| 31.23
|
O=S1(=O)CCNC2C1OC=C2C#C
|
C#CC1=COC2C1NCCS2(=O)=O
| false
|
CCC1CCC2C1CCCC2(C)C
|
O=S1(=O)CCNC2C=COC21
| 199.231
| 47.3665
| -0.7536
| 4
| 1
| 22
| 55.4
|
CC1(O)C(C#N)C1C1COS1(=O)=O
|
CC1(O)C(C#N)C1C1COS1(=O)=O
| true
|
CCC1C(C2CCC2(C)C)C1(C)C
|
O=S1(=O)OCC1C1CC1
| 203.219
| 41.8766
| -0.76442
| 5
| 1
| 22
| 87.39
|
CS(=O)(=O)C1=CC2=C(CNN2)C1=N
|
CS(=O)(=O)C1=CC2=C(CNN2)C1=N
| true
|
CC1C2CCCC2CC1C(C)(C)C
|
N=C1C=CC2=C1CNN2
| 199.235
| 48.8179
| -0.68983
| 5
| 3
| 22
| 82.05
|
NC1=NC2=C(NC(CC=O)CC2)S1
|
Nc1nc2c(s1)NC(CC=O)CC2
| false
|
CCCC1CCC2CC(C)CC2C1
|
c1nc2c(s1)NCCC2
| 197.263
| 52.9391
| 1.041
| 5
| 2
| 24
| 68.01
|
CC1(CC2=NSC(=N)N2C1=O)C=O
|
CC1(C=O)Cc2nsc(=N)n2C1=O
| false
|
CCC1(C)CC2CCC(C)C2C1C
|
N=c1snc2n1C(=O)CC2
| 197.219
| 44.4602
| -0.17443
| 6
| 1
| 20
| 75.81
|
NN=C1NC=C(NC2=CSC=C2)O1
|
NN=c1[nH]cc(Nc2ccsc2)o1
| false
|
CCC1CCC(CC2CCCC2)C1
|
N=c1[nH]cc(Nc2ccsc2)o1
| 196.235
| 50.4108
| 1.1872
| 5
| 3
| 21
| 79.34
|
CC1=CC2(C)CC3C1C2N3C(N)=S
|
CC1=CC2(C)CC3C1C2N3C(N)=S
| true
|
CC(C)C1C2CC3(C)CC(C)C2C13
|
C1=CC2C3CC1C2N3
| 194.303
| 56.1714
| 1.2689
| 1
| 1
| 27
| 29.26
|
CN1C=C(Cl)C(CC(C=O)C#C)=C1
|
C#CC(C=O)Cc1cn(C)cc1Cl
| false
|
CCC(CC)CC1CC(C)CC1C
|
c1cc[nH]c1
| 195.649
| 52.514
| 1.6693
| 2
| 0
| 23
| 22
|
CN1NCC(N(C)C1=S)C(C)(C)N
|
CN1NCC(C(C)(C)N)N(C)C1=S
| false
|
CC1CCC(C(C)(C)C)C(C)C1C
|
S=C1NCCNN1
| 202.327
| 58.1811
| -0.241
| 3
| 2
| 31
| 44.53
|
CC12CC(NC(=S)N1)C=CCC=C2
|
CC12C=CCC=CC(C1)NC(=S)N2
| false
|
CC1CC2CCCCCC(C)(C1)C2
|
S=C1NC2C=CCC=CC(C2)N1
| 194.303
| 58.5764
| 1.4976
| 1
| 2
| 27
| 24.06
|
CC(O)C(N(C)N=C)C1=CC=CS1
|
C=NN(C)C(c1cccs1)C(C)O
| false
|
CCC(C)C(C(C)C)C1CCCC1
|
c1ccsc1
| 198.291
| 56.0528
| 1.7174
| 4
| 1
| 27
| 35.83
|
OC=CC1=C2NCC(=N)NC2=CS1
|
N=C1CNc2c(csc2C=CO)N1
| false
|
CCCC1CCC2CC(C)CCC12
|
N=C1CNc2cscc2N1
| 195.247
| 55.8209
| 2.09147
| 4
| 4
| 22
| 68.14
|
OC1(CCN(C1)C=N)C1=CSC=C1
|
N=CN1CCC(O)(c2ccsc2)C1
| false
|
CCC1CCC(C)(C2CCCC2)C1
|
c1cc(C2CCNC2)cs1
| 196.275
| 53.1895
| 1.24847
| 3
| 2
| 25
| 47.32
|
CCC1=CSC2=C1N1ON=NC1=N2
|
CCc1csc2nc3nnon3c12
| false
|
CCC1CCC2CC3CCCC3C12
|
c1cc2c(nc3nnon32)s1
| 194.219
| 47.809
| 1.4944
| 6
| 0
| 19
| 56.22
|
CC1=C(NC(N)=S)C=CC1C(N)=O
|
CC1=C(NC(N)=S)C=CC1C(N)=O
| true
|
CC(C)CC1CCC(C(C)C)C1C
|
C1=CCC=C1
| 197.263
| 54.4455
| -0.2351
| 2
| 3
| 24
| 81.14
|
NC(=S)NC(C#N)C1(CO1)C1CO1
|
N#CC(NC(N)=S)C1(C2CO2)CO1
| false
|
CCC(CC(C)C)C1(C2CC2)CC1
|
C1OC1C1CO1
| 199.235
| 47.7451
| -1.12042
| 4
| 2
| 22
| 86.9
|
OC1=CN2CCCCC(=C)C2=C1Cl
|
C=C1CCCCn2cc(O)c(Cl)c21
| false
|
CC1CC2CCCCC(C)C2C1C
|
C=C1CCCCn2cccc21
| 197.665
| 53.9918
| 3.0442
| 2
| 1
| 25
| 25.16
|
N#CCN1CC1C#CC1=NC=NS1
|
N#CCN1CC1C#Cc1ncns1
| false
|
CCCC1CC1CCC1CCCC1
|
C(#CC1CN1)c1ncns1
| 190.231
| 47.761
| 0.09738
| 5
| 0
| 19
| 52.58
|
OCC12CC(CC1=O)CNS2(=O)=O
|
O=C1CC2CNS(=O)(=O)C1(CO)C2
| false
|
CCC12CC(CCC1(C)C)CC2C
|
O=C1CC2CNS(=O)(=O)C1C2
| 205.235
| 44.4703
| -1.3704
| 4
| 2
| 24
| 83.47
|
C=CC12CC(OC1=O)S(=O)(=O)CC2
|
C=CC12CCS(=O)(=O)C(C1)OC2=O
| false
|
CCC12CCC(C)(C)C(CC1C)C2
|
O=C1OC2CC1CCS2(=O)=O
| 202.231
| 45.5308
| 0.2503
| 4
| 0
| 23
| 60.44
|
CCC(C)C1=NNC(=S)N(C1)N=C
|
C=NN1CC(C(C)CC)=NNC1=S
| false
|
CCC(C)C1CCC(C)C(CC)C1
|
S=C1NCC=NN1
| 198.295
| 58.8787
| 1.1942
| 3
| 1
| 27
| 39.99
|
CC=CC1=C(O)C2=C(O)SC=C2O1
|
CC=Cc1oc2csc(O)c2c1O
| false
|
CCCC1CC2CCC(C)C2C1C
|
c1cc2cscc2o1
| 196.227
| 52.1286
| 2.9386
| 4
| 2
| 21
| 53.6
|
C1CNCC2C(NC1)C1=CSN=C21
|
c1snc2c1C1NCCCNCC21
| false
|
C1CCCC2C(CC1)C1CCCC21
|
c1snc2c1C1NCCCNCC21
| 195.291
| 53.0854
| 0.8643
| 4
| 2
| 26
| 36.95
|
CNS(=O)(=O)C1=C(NC=C1Cl)C#N
|
CNS(=O)(=O)c1c(Cl)c[nH]c1C#N
| false
|
CCC1CCC(C)C1C(C)(C)CC
|
c1cc[nH]c1
| 219.653
| 46.7632
| 0.44788
| 3
| 2
| 19
| 85.75
|
CCN1C(=S)N(C)C2=C(O)NN=C12
|
CCn1c(=S)n(C)c2c(O)[nH]nc21
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
S=c1[nH]c2c[nH]nc2[nH]1
| 198.251
| 51.2275
| 1.15789
| 5
| 2
| 23
| 58.77
|
CC1=CN=NC(CC2=CSN=C2)=N1
|
Cc1cnnc(Cc2cnsc2)n1
| false
|
CC1CCCC(CC2CCCC2)C1
|
c1cnc(Cc2cnsc2)nn1
| 192.247
| 49.484
| 1.22732
| 5
| 0
| 21
| 51.56
|
O=S1(=O)CON2C=C3COCC3=C12
|
O=S1(=O)COn2cc3c(c21)COC3
| false
|
CC1(C)CCC2CC3CCCC3C21
|
O=S1(=O)COn2cc3c(c21)COC3
| 201.203
| 41.5578
| -0.3083
| 5
| 0
| 20
| 57.53
|
CN=C(N)CN(C=C)S(=O)(=O)CO
|
C=CN(CC(N)=NC)S(=O)(=O)CO
| false
|
CCC(C)CC(CC)C(C)(C)CC
| 207.255
| 50.455
| -1.3015
| 4
| 2
| 26
| 95.99
|
|
C=CS(=O)(=O)NC(=NCC#N)C#C
|
C#CC(=NCC#N)NS(=O)(=O)C=C
| false
|
CCCCC(CC)CC(C)(C)CC
| 197.219
| 49.0005
| -0.39542
| 4
| 1
| 20
| 82.32
|
|
CCC1CS(=O)(=O)CC=CCC=C1
|
CCC1C=CCC=CCS(=O)(=O)C1
| false
|
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)CC=CCC=CCC1
| 200.303
| 55.3318
| 1.9435
| 2
| 0
| 29
| 34.14
|
CC1=CC(=C)OC(=NS1(=O)=O)C#N
|
C=C1C=C(C)S(=O)(=O)N=C(C#N)O1
| false
|
CCC1CC(C)CC(C)C(C)(C)C1
|
C=C1C=CS(=O)(=O)N=CO1
| 198.203
| 45.9498
| 0.68598
| 4
| 0
| 19
| 79.52
|
CC(NCC1=C(SC=N1)C=O)C=O
|
CC(C=O)NCc1ncsc1C=O
| false
|
CCC(C)CCC1CCCC1CC
|
c1cscn1
| 198.247
| 49.8672
| 0.6326
| 5
| 1
| 23
| 59.06
|
C=CC1=CSC2=C1OC(C=O)=CN2
|
C=Cc1csc2c1OC(C=O)=CN2
| false
|
CCC1CCC2CCC(CC)C2C1
|
C1=COc2ccsc2N1
| 193.227
| 52.8077
| 2.2357
| 4
| 1
| 20
| 38.33
|
CC1(C)C(O)C1C1CC(O)S1(=O)=O
|
CC1(C)C(O)C1C1CC(O)S1(=O)=O
| true
|
CC1CC(C2C(C)C2(C)C)C1(C)C
|
O=S1(=O)CCC1C1CC1
| 206.263
| 46.6094
| -0.4912
| 4
| 2
| 27
| 74.6
|
CC12CNC1CC1=CSC=C1NC2
|
CC12CNc3cscc3CC1NC2
| false
|
CC12CCC3CCCC3CC1CC2
|
c1scc2c1CC1NCC1CN2
| 194.303
| 56.4104
| 1.6942
| 3
| 2
| 27
| 24.06
|
O=S1(=O)COC(C1)C1=NNCCC1
|
O=S1(=O)COC(C2=NNCCC2)C1
| false
|
CC1(C)CCC(C2CCCCC2)C1
|
O=S1(=O)COC(C2=NNCCC2)C1
| 204.251
| 48.1985
| -0.5031
| 5
| 1
| 25
| 67.76
|
OS(=O)(=O)C1OCC2(CC2)C2NC12
|
O=S(=O)(O)C1OCC2(CC2)C2NC21
| false
|
CC(C)(C)C1CCC2(CC2)C2CC12
|
C1OCC2(CC2)C2NC12
| 205.235
| 43.6673
| -0.6489
| 4
| 2
| 24
| 85.54
|
CC12CC1C1CC1OCS(=O)(=O)N2
|
CC12CC1C1CC1OCS(=O)(=O)N2
| true
|
CC1(C)CCC2CC2C2CC2(C)C1
|
O=S1(=O)COC2CC2C2CC2N1
| 203.263
| 46.4145
| 0.0606
| 3
| 1
| 26
| 55.4
|
CC1=NN2CC3=C(C(C)=NS3)C2=N1
|
Cc1nc2n(n1)Cc1snc(C)c1-2
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
c1nc2n(n1)Cc1sncc1-2
| 192.247
| 49.706
| 1.38014
| 5
| 0
| 21
| 43.6
|
NC=CC1=NC(=O)C(=O)S(=O)(=O)N1
|
NC=CC1=NC(=O)C(=O)S(=O)(=O)N1
| true
|
CCCC1CC(C)C(C)C(C)(C)C1
|
O=C1N=CNS(=O)(=O)C1=O
| 203.179
| 42.8319
| -2.1565
| 5
| 2
| 18
| 118.69
|
NN1C=C(Cl)C(NCC(=C)CO)=C1
|
C=C(CO)CNc1cn(N)cc1Cl
| false
|
CCC(C)CCC1CC(C)CC1C
|
c1cc[nH]c1
| 201.657
| 54.3079
| 0.8157
| 4
| 3
| 25
| 63.21
|
CC1=NN=C(S1)C1=CC(O)=C(O)S1
|
Cc1nnc(-c2cc(O)c(O)s2)s1
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
c1csc(-c2nncs2)c1
| 214.271
| 51.2886
| 1.98622
| 6
| 2
| 19
| 66.24
|
CCC1CON=C1NC(=S)N(C)N
|
CCC1CON=C1NC(=S)N(C)N
| true
|
CCC1CCCC1CC(C)C(C)C
|
C1=NOCC1
| 202.283
| 54.8521
| 0.0363
| 4
| 2
| 27
| 62.88
|
COCC=C(CO)C1=C(O)SN=C1
|
COCC=C(CO)c1cnsc1O
| false
|
CCCCC(CC)C1CCCC1C
|
c1cnsc1
| 201.247
| 50.7176
| 0.8708
| 5
| 2
| 24
| 62.58
|
NN1C=CC(Cl)=C1CC(CO)CO
|
Nn1ccc(Cl)c1CC(CO)CO
| false
|
CCC(CC)CC1C(C)CCC1C
|
c1cc[nH]c1
| 204.657
| 50.958
| -0.0014
| 4
| 3
| 26
| 71.41
|
CC(O)C(C)(O)CC1=NNC(=N)S1
|
CC(O)C(C)(O)Cc1n[nH]c(=N)s1
| false
|
CC1CCC(CC(C)(C)C(C)C)C1
|
N=c1[nH]ncs1
| 203.267
| 48.328
| -0.37503
| 5
| 4
| 26
| 92.99
|
CCC1N=CNC2=NC=C(Cl)C=C12
|
CCC1N=CNc2ncc(Cl)cc21
| false
|
CCC1CCCC2CCC(C)CC12
|
C1=NCc2cccnc2N1
| 195.653
| 54.3937
| 2.6399
| 3
| 1
| 23
| 37.28
|
C=CNC(=S)NC=CC1COC=C1
|
C=CNC(=S)NC=CC1C=COC1
| false
|
CCCC(C)CCCC1CCCC1
|
C1=COCC1
| 196.275
| 56.7884
| 1.2678
| 2
| 2
| 25
| 33.29
|
OC1C=C(COC2=C1SC=N2)C#N
|
N#CC1=CC(O)c2scnc2OC1
| false
|
CCC1CCC2CCCC2C(C)C1
|
C1=CCc2scnc2OC1
| 194.215
| 46.2648
| 1.01888
| 5
| 1
| 19
| 66.14
|
O=C1CC2NC2C(=C1)C1=CSC=C1
|
O=C1C=C(c2ccsc2)C2NC2C1
| false
|
CC1CC2CC2C(C2CCCC2)C1
|
O=C1C=C(c2ccsc2)C2NC2C1
| 191.255
| 52.6317
| 1.4447
| 3
| 1
| 22
| 39.01
|
CCCS(=O)(=O)NCC=CNC=O
|
CCCS(=O)(=O)NCC=CNC=O
| true
|
CCCCCCCC(C)(C)CCC
| 206.267
| 50.4202
| -0.4245
| 3
| 2
| 27
| 75.27
|
|
CNN1C(C#N)C(CO)CS1(=O)=O
|
CNN1C(C#N)C(CO)CS1(=O)=O
| true
|
CCC1CC(C)(C)C(CC)C1CC
|
O=S1(=O)CCCN1
| 205.239
| 44.6623
| -1.73312
| 5
| 2
| 24
| 93.43
|
NC1C2C1C1C3CC2C3NS1(=O)=O
|
NC1C2C3CC4C3NS(=O)(=O)C4C12
| false
|
CC1C2C3CC4C3CC(C)(C)C4C12
|
O=S1(=O)NC2C3CC2C1C1CC31
| 200.263
| 46.1839
| -1.1204
| 3
| 2
| 25
| 72.19
|
CN=CNC1C=CC2=C1SC=C2O
|
CN=CNC1C=Cc2c(O)csc21
| false
|
CCCCC1CCC2C(C)CCC12
|
C1=Cc2ccsc2C1
| 194.259
| 55.3105
| 1.7693
| 3
| 2
| 23
| 44.62
|
NC1=C(O)SC2=C1C1CN1C=NC2
|
Nc1c(O)sc2c1C1CN1C=NC2
| false
|
CC1CC2CCCC3CC3C2C1C
|
C1=NCc2sccc2C2CN12
| 195.247
| 52.0392
| 0.9345
| 5
| 2
| 22
| 61.62
|
CC1NC2C(NCS2(=O)=O)C2NC12
|
CC1NC2C(NCS2(=O)=O)C2NC12
| true
|
CC1CC2C(CCC2(C)C)C2CC12
|
O=S1(=O)CNC2C3NC3CNC21
| 203.267
| 47.8079
| -2.0113
| 5
| 3
| 26
| 80.14
|
CC1(N)COC2CC2C2=NSC=C12
|
CC1(N)COC2CC2c2nscc21
| false
|
CC1(C)CCC2CC2C2CCCC21
|
c1snc2c1CCOC1CC21
| 196.275
| 50.7514
| 1.2031
| 4
| 1
| 25
| 48.14
|
CC(N)CC(C)(N)C1=CC(Cl)=CN1
|
CC(N)CC(C)(N)c1cc(Cl)c[nH]1
| false
|
CC(C)CC(C)(C)C1CCC(C)C1
|
c1cc[nH]c1
| 201.701
| 55.6085
| 1.5793
| 2
| 3
| 29
| 67.83
|
NC1=C(Cl)C=C2NCC=C(C=O)N12
|
Nc1c(Cl)cc2n1C(C=O)=CCN2
| false
|
CCC1CCCC2CC(C)C(C)C12
|
C1=Cn2cccc2NC1
| 197.625
| 52.6811
| 1.189
| 4
| 2
| 21
| 60.05
|
CCN1C=C(SC1=N)C1=NSN=C1
|
CCn1cc(-c2cnsn2)sc1=N
| false
|
CCC1CC(C2CCCC2)CC1C
|
N=c1[nH]cc(-c2cnsn2)s1
| 212.303
| 52.7407
| 1.56747
| 6
| 1
| 21
| 54.56
|
O=S(=O)(OC1CNC1)C1=CNC=N1
|
O=S(=O)(OC1CNC1)c1c[nH]cn1
| false
|
CC(C)(CC1CCC1)C1CCCC1
|
O=S(=O)(OC1CNC1)c1c[nH]cn1
| 203.223
| 43.5162
| -0.9132
| 5
| 2
| 22
| 84.08
|
CC(N)CC1NC(=S)N2C(C)C12C
|
CC(N)CC1NC(=S)N2C(C)C12C
| true
|
CC(C)CC1CC(C)C2C(C)C12C
|
S=C1NCC2CN12
| 199.323
| 57.4941
| 0.4432
| 2
| 2
| 30
| 41.06
|
CC12CNC(=S)N1C(=S)NCC2=C
|
C=C1CNC(=S)N2C(=S)NCC12C
| false
|
CC1CCC(C)C2(C)CCC(C)C12
|
C=C1CNC(=S)N2C(=S)NCC12
| 213.331
| 60.5854
| 0.3795
| 2
| 2
| 24
| 27.3
|
NC1CN(C=C)S(=O)(=O)CC11CN1
|
C=CN1CC(N)C2(CN2)CS1(=O)=O
| false
|
CCC1CC(C)C2(CC2)CC1(C)C
|
O=S1(=O)CC2(CCN1)CN2
| 203.267
| 49.3989
| -1.5554
| 4
| 2
| 26
| 85.34
|
CN1C2=NCC=CC2C2=C1SC=C2
|
CN1C2=NCC=CC2c2ccsc21
| false
|
CC1C2CCCCC2C2CCCC12
|
C1=CC2C(=NC1)Nc1sccc12
| 190.271
| 56.905
| 2.2498
| 3
| 0
| 23
| 15.6
|
OC1C=C(CC11CCS1(=O)=O)C=C
|
C=CC1=CC(O)C2(CCS2(=O)=O)C1
| false
|
CCC1CC(C)C2(CCC2(C)C)C1
|
O=S1(=O)CCC12CC=CC2
| 200.259
| 50.0386
| 0.4207
| 3
| 1
| 25
| 54.37
|
COC1C2CC(C)C3=C(SC=N3)C12
|
COC1C2CC(C)c3ncsc3C21
| false
|
CCC1C2CC(C)C3CCCC3C12
|
c1nc2c(s1)C1CC1CC2
| 195.287
| 52.174
| 2.3787
| 3
| 0
| 26
| 22.12
|
CN1N=C(C)S(=O)(=O)CNCC1=O
|
CC1=NN(C)C(=O)CNCS1(=O)=O
| false
|
CC1CCCC(C)(C)C(C)CC1C
|
O=C1CNCS(=O)(=O)C=NN1
| 205.239
| 47.6685
| -1.2463
| 5
| 1
| 24
| 78.84
|
CN=C1NC(C)=CC1C1=NC=CS1
|
CN=C1NC(C)=CC1c1nccs1
| false
|
CCC1CC(C)CC1C1CCCC1
|
N=C1NC=CC1c1nccs1
| 193.275
| 55.1067
| 1.762
| 3
| 1
| 24
| 37.28
|
OCC12CC3=C(N=NS3)C1NN=C2
|
OCC12C=NNC1c1nnsc1C2
| false
|
CCC12CCCC1C1CCCC1C2
|
C1=NNC2c3nnsc3CC12
| 196.235
| 47.5005
| -0.297
| 6
| 2
| 21
| 70.4
|
CC1ON=COC1C1=NC(O)=CS1
|
CC1ON=COC1c1nc(O)cs1
| false
|
CC1CCC(C2CCCCC2C)C1
|
C1=NOCC(c2nccs2)O1
| 200.219
| 46.6438
| 1.2684
| 6
| 1
| 21
| 63.94
|
CC(CCNNC(C)=O)NC(N)=S
|
CC(=O)NNCCC(C)NC(N)=S
| false
|
CC(C)CCCCC(C)CC(C)C
| 204.299
| 55.8195
| -0.7611
| 3
| 4
| 29
| 79.18
|
|
CC1CC(C)C2=NSC=C2C1CO
|
CC1CC(C)C(CO)c2csnc21
| false
|
CCC1C(C)CC(C)C2CCCC12
|
c1snc2c1CCCC2
| 197.303
| 54.1368
| 2.3623
| 3
| 1
| 28
| 33.12
|
CCC1=C(C)SC2=C1C(ON2)=NN
|
CCc1c(C)sc2[nH]oc(=NN)c12
| false
|
CCC1CCC2CC(C)C(CC)C12
|
N=c1o[nH]c2sccc12
| 197.263
| 52.3071
| 1.46762
| 4
| 2
| 24
| 67.31
|
NC1=C2CCNC(C(O)=O)C2=NS1
|
Nc1snc2c1CCNC2C(=O)O
| false
|
CC(C)C1CCCC2C(C)CCC12
|
c1snc2c1CCNC2
| 199.235
| 48.6099
| -0.0033
| 5
| 3
| 22
| 88.24
|
CC1NC(=S)N2N=NC=C2OC=C1
|
CC1C=COc2cnnn2C(=S)N1
| false
|
CC1CCCC2CCCC2C(C)C1
|
S=C1NCC=COc2cnnn21
| 196.235
| 50.3837
| 0.2953
| 5
| 1
| 21
| 51.97
|
CC(C)ON1SN=C2CC(=O)N=C12
|
CC(C)ON1SN=C2CC(=O)N=C21
| false
|
CC(C)CC1CCC2CC(C)CC12
|
O=C1CC2=NSNC2=N1
| 199.235
| 50.145
| 0.975
| 5
| 0
| 22
| 54.26
|
CCC1(CN1)C(C)NC(=S)NC=C
|
C=CNC(=S)NC(C)C1(CC)CN1
| false
|
CCCC(C)CC(C)C1(CC)CC1
|
C1CN1
| 199.323
| 59.5531
| 0.7345
| 2
| 3
| 30
| 46
|
CC(N)(CCCNC(N)=S)C(N)=O
|
CC(N)(CCCNC(N)=S)C(N)=O
| true
|
CC(C)CCCCC(C)(C)C(C)C
| 204.299
| 55.8089
| -1.1975
| 3
| 4
| 29
| 107.16
|
|
NS(=O)(=O)C1(CO1)C(NC=N)C#N
|
N#CC(NC=N)C1(S(N)(=O)=O)CO1
| false
|
CCCC(CC)C1(C(C)(C)C)CC1
|
C1CO1
| 204.211
| 43.1106
| -1.90975
| 5
| 3
| 21
| 132.36
|
NC1=CC(CC#N)=C2OC(=O)SN12
|
N#CCc1cc(N)n2sc(=O)oc12
| false
|
CCCC1CC(C)C2CC(C)CC12
|
O=c1oc2cccn2s1
| 195.203
| 47.5394
| 0.60228
| 6
| 1
| 18
| 84.43
|
CC1=COC(O1)=NN=C1SNC=C1
|
Cc1coc(=NN=c2cc[nH]s2)o1
| false
|
CC1CCC(CCC2CCCC2)C1
|
c1cc(=NN=c2occo2)s[nH]1
| 197.219
| 45.5067
| 0.98722
| 5
| 1
| 20
| 66.79
|
CC=CC(C)C(C)C#CS(O)(=O)=O
|
CC=CC(C)C(C)C#CS(=O)(=O)O
| false
|
CCCC(C)C(C)CCC(C)(C)C
| 202.275
| 52.4666
| 1.6834
| 2
| 1
| 27
| 54.37
|
|
CNCC1CC1NS(=O)(=O)CNC
|
CNCC1CC1NS(=O)(=O)CNC
| true
|
CCCC1CC1CC(C)(C)CCC
|
C1CC1
| 207.299
| 51.8039
| -1.3094
| 4
| 3
| 30
| 70.23
|
COC1COC2=CSC(=N)N2C1C
|
COC1COc2csc(=N)n2C1C
| false
|
CCC1CCC2CCC(C)C2C1C
|
N=c1scc2n1CCCO2
| 200.263
| 49.1667
| 0.99747
| 5
| 1
| 25
| 47.24
|
CC=CN(C(C)=C)C(=S)NC(C)C
|
C=C(C)N(C=CC)C(=S)NC(C)C
| false
|
CCCC(C(C)C)C(C)CC(C)C
| 198.335
| 62.3367
| 2.6385
| 1
| 1
| 31
| 15.27
|
|
CN(CCC#C)C1=C(O)SC(N)=N1
|
C#CCCN(C)c1nc(N)sc1O
| false
|
CCCCC(C)C1CC(C)CC1C
|
c1cscn1
| 197.263
| 54.9112
| 0.8904
| 5
| 2
| 24
| 62.38
|
CC1NC(=N)CCN=C2SNC1=C2
|
CC1NC(=N)CCN=C2C=C1NS2
| false
|
CC1CCCC2CCC(C2)C(C)C1
|
N=C1CCN=C2C=C(CN1)NS2
| 196.279
| 56.0531
| 0.87927
| 4
| 3
| 25
| 60.27
|
CC1(C)CC11CN(C2CC2)C(=S)N1
|
CC1(C)CC12CN(C1CC1)C(=S)N2
| false
|
CC1CC2(CC1C1CC1)CC2(C)C
|
S=C1NC2(CC2)CN1C1CC1
| 196.319
| 56.5907
| 1.5076
| 1
| 1
| 29
| 15.27
|
CC1C2NC(=O)CNC12S(N)(=O)=O
|
CC1C2NC(=O)CNC12S(N)(=O)=O
| true
|
CC1CCC2(C(C)(C)C)C(C)C2C1
|
O=C1CNC2CC2N1
| 205.239
| 44.9356
| -2.2911
| 4
| 3
| 24
| 101.29
|
CNC(COC)C1=C(N)N=C(N)S1
|
CNC(COC)c1sc(N)nc1N
| false
|
CCCC(CC)C1CC(C)CC1C
|
c1cscn1
| 202.283
| 54.6155
| 0.2144
| 6
| 3
| 27
| 86.19
|
CC1(N)CN(O)C(=S)NC11CC1N
|
CC1(N)CN(O)C(=S)NC12CC2N
| false
|
CC1CC(C)(C)C2(CC1C)CC2C
|
S=C1NCCC2(CC2)N1
| 202.283
| 52.142
| -1.2471
| 4
| 4
| 27
| 87.54
|
CN1C(=NC=C1S(C)(=O)=O)C(O)=O
|
Cn1c(S(C)(=O)=O)cnc1C(=O)O
| false
|
CC(C)C1CCC(C(C)(C)C)C1C
|
c1c[nH]cn1
| 204.207
| 43.2771
| -0.4782
| 5
| 1
| 21
| 89.26
|
CC(CN=C(C)N)N1CS(=O)(=O)C1
|
CC(N)=NCC(C)N1CS(=O)(=O)C1
| false
|
CC(C)CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CNC1
| 205.283
| 52.1182
| -0.6026
| 4
| 1
| 28
| 75.76
|
CCC12CC(CS1(=O)=O)C2C(N)=O
|
CCC12CC(CS1(=O)=O)C2C(N)=O
| true
|
CCC12CC(CC1(C)C)C2C(C)C
|
O=S1(=O)CC2CC1C2
| 203.263
| 47.6002
| -0.315
| 3
| 1
| 26
| 77.23
|
O=S1(=O)C2COC2CC2=C1N=NN2
|
O=S1(=O)c2nn[nH]c2CC2OCC21
| false
|
CC1(C)C2CCCC2CC2CCC21
|
O=S1(=O)c2nn[nH]c2CC2OCC21
| 201.207
| 40.8005
| -1.0981
| 5
| 1
| 20
| 84.94
|
CC1(C=CCOC=CS1(=O)=O)C#C
|
C#CC1(C)C=CCOC=CS1(=O)=O
| false
|
CCC1(C)CCCCCCC1(C)C
|
O=S1(=O)C=COCC=CC1
| 198.243
| 50.3898
| 0.8507
| 3
| 0
| 23
| 43.37
|
CC1=CC2OC2(C1)C1=CC(O)=CS1
|
CC1=CC2OC2(c2cc(O)cs2)C1
| false
|
CC1CCC(C23CC(C)CC2C3)C1
|
C1=CC2OC2(c2cccs2)C1
| 194.255
| 50.9088
| 2.3978
| 3
| 1
| 23
| 32.76
|
CC=CNC(=S)N1CCN=C1NO
|
CC=CNC(=S)N1CCN=C1NO
| true
|
CCCCC(C)C1CCCC1CC
|
C1=NCCN1
| 200.267
| 54.4779
| 0.0449
| 4
| 3
| 25
| 59.89
|
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