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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1CCS(=O)(=O)CON1
|
N=C1CCS(=O)(=O)CON1
| true
|
CC1CCCC(C)(C)CC1
|
N=C1CCS(=O)(=O)CON1
| 164.186
| 35.2182
| -0.73913
| 4
| 2
| 18
| 79.25
|
COCC(=O)C1=NSC=C1
|
COCC(=O)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 157.194
| 38.3205
| 0.9722
| 4
| 0
| 17
| 39.19
|
NC(=S)N1C(=C)COC1=N
|
C=C1COC(=N)N1C(N)=S
| false
|
CC(C)C1C(C)CCC1C
|
C=C1COC(=N)N1
| 157.198
| 41.4431
| 0.01067
| 3
| 2
| 17
| 62.34
|
CC=CN(C)S(=O)(=O)C=O
|
CC=CN(C)S(=O)(=O)C=O
| true
|
CCCC(C)C(C)(C)CC
| 163.198
| 38.2473
| -0.0282
| 3
| 0
| 19
| 54.45
|
|
C=CN1NCCCS1(=O)=O
|
C=CN1NCCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCNN1
| 162.214
| 38.4425
| -0.33
| 3
| 1
| 20
| 49.41
|
C=NOCCC1=NN=CS1
|
C=NOCCc1nncs1
| false
|
CCCCCC1CCCC1
|
c1nncs1
| 157.198
| 39.114
| 0.7128
| 5
| 0
| 17
| 47.37
|
CON=CC1=CC(C)=CS1
|
CON=Cc1cc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.659
| 2.03682
| 3
| 0
| 19
| 21.59
|
CN1CC(=C)S(=O)(=O)N=C1
|
C=C1CN(C)C=NS1(=O)=O
| false
|
CC1CCC(C)(C)C(C)C1
|
C=C1CNC=NS1(=O)=O
| 160.198
| 39.1818
| -0.1964
| 3
| 0
| 18
| 49.74
|
CNC1=C(OC)SC=C1O
|
CNc1c(O)csc1OC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 159.21
| 42.0825
| 1.504
| 4
| 2
| 19
| 41.49
|
NC1=CC(CC=C)=C(N)S1
|
C=CCc1cc(N)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 154.238
| 47.0448
| 1.641
| 3
| 2
| 20
| 52.04
|
CNC1=CSC2=C1SN=C2
|
CNc1csc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2s1
| 170.262
| 47.0437
| 2.3995
| 4
| 1
| 16
| 24.92
|
N=C1CCS(=O)(=O)C2CN12
|
N=C1CCS(=O)(=O)C2CN12
| true
|
CC1CCC(C)(C)C2CC12
|
N=C1CCS(=O)(=O)C2CN12
| 160.198
| 36.6245
| -0.57613
| 3
| 1
| 18
| 61
|
CCCN(O)C(=S)NC=N
|
CCCN(O)C(=S)NC=N
| true
|
CCCC(C)C(C)CCC
| 161.23
| 43.3009
| 0.56917
| 3
| 3
| 21
| 59.35
|
|
CN1CCC=CS(=O)(=O)N1
|
CN1CCC=CS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCCNN1
| 162.214
| 38.4425
| -0.33
| 3
| 1
| 20
| 49.41
|
O=CC1CC2=C(N1)SC=C2
|
O=CC1Cc2ccsc2N1
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)NCC2
| 153.206
| 41.4977
| 1.2836
| 3
| 1
| 17
| 29.1
|
NCC#CCOS(N)(=O)=O
|
NCC#CCOS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 164.186
| 35.8896
| -1.8314
| 4
| 2
| 18
| 95.41
|
|
ClC1=CN(CC=C)SC1=O
|
C=CCn1cc(Cl)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1cc[nH]s1
| 175.64
| 43.786
| 1.7492
| 3
| 0
| 16
| 22
|
CNC1=C(Cl)C(=NN1)C#N
|
CNc1[nH]nc(C#N)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cn[nH]c1
| 156.576
| 37.8594
| 0.97648
| 3
| 2
| 15
| 64.5
|
COC1(C)C(C)OS1(=O)=O
|
COC1(C)C(C)OS1(=O)=O
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCO1
| 166.198
| 34.8808
| 0.0975
| 4
| 0
| 20
| 52.6
|
C#CCCCC1=NN=NS1
|
C#CCCCc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 153.21
| 39.475
| 0.889
| 4
| 0
| 17
| 38.67
|
CNC(=S)NN1CC(C)C1
|
CNC(=S)NN1CC(C)C1
| true
|
CCC(C)CC1CC(C)C1
|
C1CNC1
| 159.258
| 45.5304
| -0.053
| 2
| 2
| 23
| 27.3
|
CN(C)N1CS(=O)(=O)N=C1
|
CN(C)N1C=NS(=O)(=O)C1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CNC=N1
| 163.202
| 37.8048
| -0.9058
| 4
| 0
| 19
| 52.98
|
CC1CC1N=C1NSC=N1
|
CC1CC1N=c1ncs[nH]1
| false
|
CC1CC1CC1CCCC1
|
c1nc(=NC2CC2)[nH]s1
| 155.226
| 39.5967
| 0.7803
| 3
| 1
| 19
| 41.04
|
CC1NC(=S)NN(C)C1C
|
CC1NC(=S)NN(C)C1C
| true
|
CC1CC(C)C(C)C(C)C1
|
S=C1NCCNN1
| 159.258
| 45.5564
| 0.0879
| 2
| 2
| 23
| 27.3
|
CC1=C(CC=C)C(Cl)=CS1
|
C=CCc1c(Cl)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 172.68
| 47.967
| 3.43842
| 1
| 0
| 19
| 0
|
NC(=S)N1CCC(=C)C1=O
|
C=C1CCN(C(N)=S)C1=O
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CCNC1=O
| 156.21
| 42.2554
| 0.0185
| 2
| 1
| 18
| 46.33
|
NC1=NC2=C(S1)C1CC2N1
|
Nc1nc2c(s1)C1CC2N1
| false
|
CC1CC2C3CC(C3)C2C1
|
c1nc2c(s1)C1CC2N1
| 153.21
| 39.7611
| 0.8144
| 4
| 2
| 17
| 50.94
|
NCC1=C(SC(=O)S1)C#C
|
C#Cc1sc(=O)sc1CN
| false
|
CCC1CC(C)CC1CC
|
O=c1sccs1
| 171.246
| 44.2924
| 0.6098
| 4
| 1
| 15
| 43.09
|
NN1C(=CC(Cl)=C1N)C#C
|
C#Cc1cc(Cl)c(N)n1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.588
| 41.9398
| 0.4188
| 3
| 2
| 16
| 56.97
|
CC(=N)NC1=NC(O)=CS1
|
CC(=N)Nc1nc(O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.198
| 40.8022
| 1.25777
| 4
| 3
| 17
| 69
|
COC1=CSC2=C1CCN2
|
COc1csc2c1CCN2
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)NCC2
| 155.222
| 43.0647
| 1.7247
| 3
| 1
| 19
| 21.26
|
CC1=C(CO)S(=O)(=O)NC1
|
CC1=C(CO)S(=O)(=O)NC1
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CCN1
| 163.198
| 36.7083
| -0.8143
| 3
| 2
| 19
| 66.4
|
NC(CC1=CSC=N1)C#C
|
C#CC(N)Cc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 152.222
| 42.6264
| 0.6461
| 3
| 1
| 18
| 38.91
|
CC1=CC2=C(C=CS2)N=N1
|
Cc1cc2sccc2nn1
| false
|
CC1CCC2CCCC2C1
|
c1cc2sccc2nn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
CCC(N)CC1=NSC=C1
|
CCC(N)Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.254
| 44.0844
| 1.4229
| 3
| 1
| 22
| 38.91
|
ON=C1NC=C(S1)C1CC1
|
ON=c1[nH]cc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1[nH]cc(C2CC2)s1
| 156.21
| 37.9942
| 1.2435
| 3
| 2
| 18
| 48.38
|
CCCC1CNS(=O)(=O)O1
|
CCCC1CNS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 165.214
| 36.7035
| 0.0197
| 3
| 1
| 21
| 55.4
|
CCCOS(=O)(=O)OCC
|
CCCOS(=O)(=O)OCC
| true
|
CCCCC(C)(C)CCC
| 168.214
| 36.7888
| 0.6943
| 4
| 0
| 22
| 52.6
|
|
CNC1CCS(=O)(=O)NC1
|
CNC1CCS(=O)(=O)NC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCCN1
| 164.23
| 39.2542
| -1.1025
| 3
| 2
| 22
| 58.2
|
CC(C)C1=C(C=C)N=CS1
|
C=Cc1ncsc1C(C)C
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 153.25
| 46.294
| 2.9095
| 2
| 0
| 21
| 12.89
|
CC1=CC=C(COC=C)S1
|
C=COCc1ccc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 154.234
| 44.042
| 2.71662
| 2
| 0
| 20
| 9.23
|
CS(=O)(=O)NN=CCCN
|
CS(=O)(=O)NN=CCCN
| true
|
CCCCCCC(C)(C)C
| 165.218
| 40.1429
| -1.1298
| 4
| 2
| 21
| 84.55
|
|
C=C1C=NNC(=S)NC1=O
|
C=C1C=NNC(=S)NC1=O
| true
|
CC1CCCC(C)C(C)C1
|
C=C1C=NNC(=S)NC1=O
| 155.182
| 41.5084
| -0.4673
| 3
| 2
| 15
| 53.49
|
CC(N)C(C)(O)S(N)(=O)=O
|
CC(N)C(C)(O)S(N)(=O)=O
| true
|
CC(C)C(C)(C)C(C)(C)C
| 168.218
| 37.3804
| -1.6694
| 4
| 3
| 22
| 106.41
|
|
S=C1NCC=CCCON1
|
S=C1NCC=CCCON1
| true
|
CC1CCCCCCCC1
|
S=C1NCC=CCCON1
| 158.226
| 43.4454
| 0.342
| 2
| 2
| 20
| 33.29
|
CC(C(N)C=C)S(O)(=O)=O
|
C=CC(N)C(C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 165.214
| 39.183
| -0.224
| 3
| 2
| 21
| 80.39
|
|
NCCN1CC(O)S1(=O)=O
|
NCCN1CC(O)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 166.202
| 35.554
| -2.0911
| 4
| 2
| 20
| 83.63
|
CN=C(NO)C1=CSC=N1
|
CN=C(NO)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 157.198
| 39.4972
| 0.4983
| 4
| 2
| 17
| 57.51
|
C=C1CNCC2=C1C=CS2
|
C=C1CNCc2sccc21
| false
|
CC1CCCC2CCCC12
|
C=C1CNCc2sccc21
| 151.234
| 45.0597
| 1.8645
| 2
| 1
| 19
| 12.03
|
CC1NC2=CC=C(Cl)C=C12
|
CC1Nc2ccc(Cl)cc21
| false
|
CC1CCC2CC(C)C2C1
|
c1ccc2c(c1)CN2
| 153.612
| 43.4897
| 2.8265
| 1
| 1
| 18
| 12.03
|
NC1=NC=C(C1)S(N)(=O)=O
|
NC1=NC=C(S(N)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CN=CC1
| 161.186
| 37.4296
| -1.1228
| 4
| 2
| 17
| 98.54
|
CC1C=CC2CC2S1(=O)=O
|
CC1C=CC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)CC=CC2CC21
| 158.222
| 39.4168
| 0.748
| 2
| 0
| 20
| 34.14
|
ClC1=CN2OCCNC2=C1
|
Clc1cc2n(c1)OCCN2
| false
|
CC1CC2CCCCC2C1
|
c1cc2n(c1)OCCN2
| 158.588
| 39.3787
| 0.9956
| 3
| 1
| 17
| 26.19
|
O=S1(=O)CC(CN2CC2)N1
|
O=S1(=O)CC(CN2CC2)N1
| true
|
CC1(C)CC(CC2CC2)C1
|
O=S1(=O)CC(CN2CC2)N1
| 162.214
| 37.1505
| -1.3964
| 3
| 1
| 20
| 49.18
|
NC(=N)COC1=NC=CS1
|
N=C(N)COc1nccs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 157.198
| 39.5231
| 0.45787
| 4
| 2
| 17
| 71.99
|
O=CN1NCCCNC1=S
|
O=CN1NCCCNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NCCCNN1
| 159.214
| 41.1234
| -0.7724
| 3
| 2
| 19
| 44.37
|
CNC=CS(=O)(=O)CC=C
|
C=CCS(=O)(=O)C=CNC
| false
|
CCCCC(C)(C)CCC
| 161.226
| 42.1835
| 0.2778
| 3
| 1
| 21
| 46.17
|
|
CC(C)NC1=CNSC1=N
|
CC(C)Nc1c[nH]sc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1cc[nH]s1
| 157.242
| 43.2831
| 1.37597
| 3
| 3
| 21
| 51.67
|
NC(=N)C1=C(SC=N1)C#C
|
C#Cc1scnc1C(=N)N
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 151.194
| 41.0651
| 0.40847
| 3
| 2
| 15
| 62.76
|
NC1=NNC(CCO)=C1Cl
|
Nc1n[nH]c(CCO)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 161.592
| 38.7999
| 0.1801
| 3
| 3
| 18
| 74.93
|
NC(=S)N(C=O)C=CC=C
|
C=CC=CN(C=O)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 156.21
| 44.0254
| 0.3881
| 2
| 1
| 18
| 46.33
|
|
C=NN1C2CCC2NC1=S
|
C=NN1C(=S)NC2CCC21
| false
|
CCC1C(C)CC2CCC21
|
S=C1NC2CCC2N1
| 155.226
| 43.9317
| 0.3231
| 2
| 1
| 19
| 27.63
|
NS(=O)(=O)C1=CC=CN1O
|
NS(=O)(=O)c1cccn1O
| false
|
CC1CCCC1C(C)(C)C
|
c1cc[nH]c1
| 162.17
| 32.9897
| -0.6272
| 4
| 2
| 16
| 85.32
|
C=CC=NN=C1SC=CS1
|
C=CC=NN=c1sccs1
| false
|
CCCCCC1CCCC1
|
N=c1sccs1
| 170.262
| 46.448
| 1.8821
| 4
| 0
| 16
| 24.72
|
ClC1=CSC(CC2CC2)=C1
|
Clc1csc(CC2CC2)c1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(CC2CC2)c1
| 172.68
| 45.757
| 3.354
| 1
| 0
| 19
| 0
|
COC1CC2=CSC(O)=C12
|
COC1Cc2csc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CC2
| 156.206
| 39.4378
| 1.6973
| 3
| 1
| 18
| 29.46
|
CC1=CC(=O)N(NC=N)S1
|
Cc1cc(=O)n(NC=N)s1
| false
|
CCCC1CC(C)CC1C
|
O=c1ccs[nH]1
| 157.198
| 41.4604
| 0.36879
| 4
| 2
| 17
| 57.88
|
COS(=O)(=O)C1CC1CO
|
COS(=O)(=O)C1CC1CO
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 166.198
| 34.9096
| -0.6566
| 4
| 1
| 20
| 63.6
|
OC1=CC=CC2=C1N=NS2
|
Oc1cccc2snnc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2snnc2c1
| 152.178
| 39.0798
| 1.3969
| 4
| 1
| 14
| 46.01
|
ClC1=CN(C=N)C(=N)C=C1
|
N=Cn1cc(Cl)ccc1=N
| false
|
CCC1CC(C)CCC1C
|
N=c1cccc[nH]1
| 155.588
| 39.4784
| 1.07614
| 3
| 2
| 16
| 52.63
|
COCCC1=CSC=C1C
|
COCCc1cscc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.25
| 44.636
| 2.24542
| 2
| 0
| 22
| 9.23
|
S=C(NCC#C)NCC#C
|
C#CCNC(=S)NCC#C
| false
|
CCCCC(C)CCCC
| 152.222
| 46.2694
| -0.2831
| 1
| 2
| 18
| 24.06
|
|
NCC1=NOC(CN)=C1Cl
|
NCc1noc(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnoc1
| 161.592
| 37.2958
| 0.2454
| 4
| 2
| 18
| 78.07
|
NC(=N)C1OC2=CSC=C12
|
N=C(N)C1Oc2cscc21
| false
|
CC(C)C1CC2CCCC21
|
c1scc2c1CO2
| 154.194
| 39.6021
| 1.11757
| 3
| 2
| 16
| 59.1
|
NC1=CS(=O)(=O)N2CCC12
|
NC1=CS(=O)(=O)N2CCC12
| true
|
CC1CC(C)(C)C2CCC12
|
O=S1(=O)C=CC2CCN21
| 160.198
| 36.3012
| -0.7958
| 3
| 1
| 18
| 63.4
|
O=S1(=O)CCCCC2CN12
|
O=S1(=O)CCCCC2CN21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CCCCC2CN21
| 161.226
| 38.1318
| 0.1843
| 2
| 0
| 21
| 37.15
|
CN(C)C1=CC(Cl)=C(N)S1
|
CN(C)c1cc(Cl)c(N)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 176.672
| 48.0684
| 2.0497
| 3
| 1
| 19
| 29.26
|
O=S1(=O)CNCC(N1)C#N
|
N#CC1CNCS(=O)(=O)N1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CNCCN1
| 161.186
| 34.3262
| -1.64132
| 4
| 2
| 17
| 81.99
|
CC1ON(C)S(=O)(=O)C1N
|
CC1ON(C)S(=O)(=O)C1N
| true
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)CCON1
| 166.202
| 35.2052
| -1.1335
| 4
| 1
| 20
| 72.63
|
CC(C)C1=CC=C(S1)C#C
|
C#Cc1ccc(C(C)C)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 150.246
| 46.343
| 2.8528
| 1
| 0
| 20
| 0
|
N=C1SNC2=C1C(C2)C#C
|
C#CC1Cc2[nH]sc(=N)c21
| false
|
CCC1CC2CCC(C)C12
|
N=c1s[nH]c2c1CC2
| 150.206
| 39.8024
| 0.82857
| 2
| 2
| 16
| 39.64
|
CC(C)NC1=NC(N)=CS1
|
CC(C)Nc1nc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.242
| 45.2851
| 1.5456
| 4
| 2
| 21
| 50.94
|
O=CCCOC1=CSN=C1
|
O=CCCOc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.194
| 38.29
| 1.1109
| 4
| 0
| 17
| 39.19
|
OCCC1=CSC(C=O)=N1
|
O=Cc1nc(CCO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.194
| 38.2913
| 0.4904
| 4
| 1
| 17
| 50.19
|
O=S1(=O)CC=CNC=NC1
|
O=S1(=O)CC=CNC=NC1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CC=CNC=NC1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
O=S(=O)(NC=CC#C)C#C
|
C#CC=CNS(=O)(=O)C#C
| false
|
CCCCCC(C)(C)CC
| 155.178
| 38.8615
| -0.3566
| 2
| 1
| 15
| 46.17
|
|
CC12CNC(CN1)S2(=O)=O
|
CC12CNC(CN1)S2(=O)=O
| true
|
CC12CCC(CC1)C2(C)C
|
O=S1(=O)C2CNC1CN2
| 162.214
| 37.1182
| -1.3501
| 4
| 2
| 20
| 58.2
|
CC(C)(NNC(N)=S)C=C
|
C=CC(C)(C)NNC(N)=S
| false
|
CCC(C)(C)CCC(C)C
| 159.258
| 47.3328
| 0.2888
| 2
| 3
| 23
| 50.08
|
|
CCCNCS(=O)(=O)NN
|
CCCNCS(=O)(=O)NN
| true
|
CCCCCC(C)(C)CC
| 167.234
| 39.4036
| -1.2634
| 4
| 3
| 23
| 84.22
|
|
C1CC=C(C1)C1=CN=CS1
|
C1=C(c2cncs2)CCC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cncs2)CCC1
| 151.234
| 43.942
| 2.7104
| 2
| 0
| 19
| 12.89
|
CS(=O)(=O)OC1C=CC=C1
|
CS(=O)(=O)OC1C=CC=C1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCC=C1
| 160.194
| 37.9968
| 0.4572
| 3
| 0
| 18
| 43.37
|
NCC=C1CCS(=O)(=O)N1
|
NCC=C1CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
C=C1CCS(=O)(=O)N1
| 162.214
| 38.6769
| -0.8479
| 3
| 2
| 20
| 72.19
|
CC=NNS(=O)(=O)CC=C
|
C=CCS(=O)(=O)NN=CC
| false
|
CCCCC(C)(C)CCC
| 162.214
| 41.2855
| 0.0975
| 3
| 1
| 20
| 58.53
|
|
COC(=C)C(=C)NC(N)=S
|
C=C(NC(N)=S)C(=C)OC
| false
|
CCC(C)C(C)CC(C)C
| 158.226
| 45.2101
| 0.4934
| 2
| 2
| 20
| 47.28
|
|
O=C1OCCC2=C1C=CS2
|
O=C1OCCc2sccc21
| false
|
CC1CCCC2CCCC12
|
O=C1OCCc2sccc21
| 154.19
| 38.3055
| 1.461
| 3
| 0
| 16
| 26.3
|
CNC(N)=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=C(N)NC
| false
|
CCC(C)CC(C)(C)CC
| 162.214
| 40.4469
| -0.4783
| 4
| 2
| 20
| 72.19
|
|
O=CC1OC1C1=NSC=C1
|
O=CC1OC1c1ccsn1
| false
|
CCC1CC1C1CCCC1
|
c1cc(C2CO2)ns1
| 155.178
| 35.792
| 0.7819
| 4
| 0
| 15
| 42.49
|
CCC1OC(C=O)S1(=O)=O
|
CCC1OC(C=O)S1(=O)=O
| true
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)COC1
| 164.182
| 33.9358
| -0.3075
| 4
| 0
| 18
| 60.44
|
CC(O)S(=O)(=O)OCC#C
|
C#CCOS(=O)(=O)C(C)O
| false
|
CCCCC(C)(C)C(C)C
| 164.182
| 35.3856
| -0.6957
| 4
| 1
| 18
| 63.6
|
|
OCC1CN(C=C)C(=S)N1
|
C=CN1CC(CO)NC1=S
| false
|
CCC1CC(C)C(CC)C1
|
S=C1NCCN1
| 158.226
| 43.5105
| -0.3191
| 2
| 2
| 20
| 35.5
|
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