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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCOS(=O)(=O)N1N
|
CC1=CCOS(=O)(=O)N1N
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)NC=CCO1
| 164.186
| 34.6552
| -0.6591
| 4
| 1
| 18
| 72.63
|
CN1CCC2=C1SC(O)=C2
|
CN1CCc2cc(O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)NCC2
| 155.222
| 42.9578
| 1.446
| 3
| 1
| 19
| 23.47
|
CC(C)NN(C=C)C(N)=S
|
C=CN(NC(C)C)C(N)=S
| false
|
CCC(CC(C)C)C(C)C
| 159.258
| 47.0931
| 0.5885
| 2
| 2
| 23
| 41.29
|
|
CC(O)CNC(=S)N1CC1
|
CC(O)CNC(=S)N1CC1
| true
|
CC(C)CCC(C)C1CC1
|
C1CN1
| 160.242
| 43.8545
| -0.4427
| 2
| 2
| 22
| 35.27
|
CCC(O)C1=C(O)N=CS1
|
CCC(O)c1scnc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 159.21
| 39.0296
| 1.2921
| 4
| 2
| 19
| 53.35
|
C=CCC#CC1=NC=NS1
|
C=CCC#Cc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 150.206
| 41.601
| 1.4657
| 3
| 0
| 16
| 25.78
|
CN=C1NC(=S)NCC=C1
|
CN=C1C=CCNC(=S)N1
| false
|
CCC1CCCCC(C)C1
|
N=C1C=CCNC(=S)N1
| 155.226
| 46.2354
| 0.0486
| 2
| 2
| 19
| 36.42
|
CC(CN)CCNC(N)=S
|
CC(CN)CCNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 161.274
| 47.6235
| -0.1955
| 2
| 3
| 25
| 64.07
|
|
NCC1=C(Cl)C(=N)C=CN1
|
N=c1cc[nH]c(CN)c1Cl
| false
|
CCC1CCCC(C)C1C
|
N=c1cc[nH]cc1
| 157.604
| 39.5488
| 0.60627
| 2
| 3
| 18
| 65.66
|
C=C1COC2=CSN=C2C1
|
C=C1COc2csnc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1COc2csnc2C1
| 153.206
| 40.453
| 1.6342
| 3
| 0
| 17
| 22.12
|
C1OC1C#CC1=NN=CS1
|
C(#CC1CO1)c1nncs1
| false
|
C1CCC(CCC2CC2)C1
|
C(#CC1CO1)c1nncs1
| 152.178
| 36.527
| 0.2884
| 4
| 0
| 14
| 38.31
|
COCOC1=NSC=C1C
|
COCOc1nscc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 159.21
| 39.355
| 1.43422
| 4
| 0
| 19
| 31.35
|
CC1CC2(CC2)OS1(=O)=O
|
CC1CC2(CC2)OS1(=O)=O
| true
|
CC1CC2(CC2)CC1(C)C
|
O=S1(=O)CCC2(CC2)O1
| 162.21
| 36.0488
| 0.6576
| 3
| 0
| 20
| 43.37
|
CCC1=C(N)C(=NS1)C#C
|
C#Cc1nsc(CC)c1N
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 152.222
| 43.8394
| 1.269
| 3
| 1
| 18
| 38.91
|
CN(C(N)=S)C(C=C)=NO
|
C=CC(=NO)N(C)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 159.214
| 43.9669
| 0.1355
| 3
| 2
| 19
| 61.85
|
|
CNCC1OC1S(C)(=O)=O
|
CNCC1OC1S(C)(=O)=O
| true
|
CCCC1CC1C(C)(C)C
|
C1CO1
| 165.214
| 37.4315
| -1.0247
| 4
| 1
| 21
| 58.7
|
CC1=NOC=C1NC(N)=S
|
Cc1nocc1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
c1cnoc1
| 157.198
| 41.6481
| 0.63852
| 3
| 2
| 17
| 64.08
|
O=S1(=O)CNC2CC2NN1
|
O=S1(=O)CNC2CC2NN1
| true
|
CC1(C)CCC2CC2CC1
|
O=S1(=O)CNC2CC2NN1
| 163.202
| 35.3869
| -1.888
| 4
| 3
| 19
| 70.23
|
C#CC1=C2NC=NC2=NS1
|
C#Cc1snc2nc[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1nc2nscc2[nH]1
| 149.178
| 39.7007
| 1.0007
| 3
| 1
| 13
| 41.57
|
COCC1=CSN=C1NN
|
COCc1csnc1NN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 159.214
| 40.6371
| 0.5751
| 5
| 2
| 19
| 60.17
|
NS(=O)(=O)C1NC1CC#C
|
C#CCC1NC1S(N)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CN1
| 160.198
| 37.2689
| -1.4039
| 3
| 2
| 18
| 82.1
|
CCCOC=NNC(N)=S
|
CCCOC=NNC(N)=S
| true
|
CCCCCCCC(C)C
| 161.23
| 44.6561
| 0.1895
| 3
| 2
| 21
| 59.64
|
|
OCCOCC1=CC=CS1
|
OCCOCc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 158.222
| 41.0608
| 1.257
| 3
| 1
| 20
| 29.46
|
OCS(=O)(=O)N1C=CN=C1
|
O=S(=O)(CO)n1ccnc1
| false
|
CCC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 162.17
| 33.6306
| -0.9892
| 5
| 1
| 16
| 72.19
|
C=NNCC1=CNSC1=O
|
C=NNCc1c[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cc[nH]s1
| 157.198
| 41.3284
| 0.1416
| 4
| 2
| 17
| 57.25
|
OS(=O)(=O)C=C1C=NC=N1
|
O=S(=O)(O)C=C1C=NC=N1
| false
|
CC(C)(C)CC1CCCC1
|
C=C1C=NC=N1
| 160.154
| 36.6156
| -0.1717
| 4
| 1
| 14
| 79.09
|
ON=C1CNC(=S)NC1=C
|
C=C1NC(=S)NCC1=NO
| false
|
CCC1CCC(C)CC1C
|
C=C1NC(=S)NCC1=N
| 157.198
| 42.0979
| -0.192
| 3
| 3
| 17
| 56.65
|
CN1N=CC2=C1SC=C2C
|
Cc1csc2c1cnn2C
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cn[nH]c2s1
| 152.222
| 43.328
| 1.94322
| 3
| 0
| 18
| 17.82
|
CC=CC1=C(N)SC=C1Cl
|
CC=Cc1c(Cl)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 173.668
| 48.4494
| 3.0168
| 2
| 1
| 18
| 26.02
|
CC1=CC(Cl)=CC(=N)C=C1
|
Cc1ccc(=N)cc(Cl)c1
| false
|
CC1CCC(C)CC(C)C1
|
N=c1cccccc1
| 153.612
| 42.0437
| 2.12789
| 1
| 1
| 18
| 23.85
|
CNN=C1CCCS1(=O)=O
|
CNN=C1CCCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
N=C1CCCS1(=O)=O
| 162.214
| 39.5155
| -0.2721
| 4
| 1
| 20
| 58.53
|
CC1(CC1C#N)S(C)(=O)=O
|
CC1(S(C)(=O)=O)CC1C#N
| false
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 159.21
| 36.9688
| 0.33318
| 3
| 0
| 19
| 57.93
|
CC#CC(O)C1=CC=CS1
|
CC#CC(O)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 152.218
| 42.7288
| 1.8048
| 2
| 1
| 18
| 20.23
|
CN1C2C(NC1=S)C2(C)C
|
CN1C(=S)NC2C1C2(C)C
| false
|
CC1CC2C(C1C)C2(C)C
|
S=C1NC2CC2N1
| 156.254
| 44.8537
| 0.5833
| 1
| 1
| 22
| 15.27
|
C=C1C2NC(C1=C)S2(=O)=O
|
C=C1C(=C)C2NC1S2(=O)=O
| false
|
CC1C(C)C2CC1C2(C)C
|
C=C1C(=C)C2NC1S2(=O)=O
| 157.194
| 37.9115
| -0.2174
| 3
| 1
| 17
| 46.17
|
C=CC(=O)C1=CNSC1=N
|
C=CC(=O)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 154.194
| 39.0519
| 0.92437
| 3
| 2
| 16
| 56.71
|
O=C1C2CC1C1=C2SN=N1
|
O=C1C2CC1c1snnc12
| false
|
CC1C2CC1C1CCCC21
|
O=C1C2CC1c1snnc12
| 152.178
| 35.015
| 0.6917
| 4
| 0
| 14
| 42.85
|
OC1C2NC(=S)NC=NC12
|
OC1C2N=CNC(=S)NC12
| false
|
CC1CCCC2C(C)C2C1
|
S=C1NC=NC2CC2N1
| 157.198
| 40.9442
| -1.3959
| 3
| 3
| 17
| 56.65
|
CC(NC(N)=S)C1(C)CC1
|
CC(NC(N)=S)C1(C)CC1
| true
|
CC(C)CC(C)C1(C)CC1
|
C1CC1
| 158.27
| 46.7241
| 1.0082
| 1
| 2
| 24
| 38.05
|
CN=C(C=C)N(O)C(N)=S
|
C=CC(=NC)N(O)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 159.214
| 43.9669
| 0.1355
| 3
| 2
| 19
| 61.85
|
|
CC(O)C1=C(N)OC=C1Cl
|
CC(O)c1c(Cl)coc1N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccoc1
| 161.588
| 38.7642
| 1.5685
| 3
| 2
| 18
| 59.39
|
CNN1C(=C)C(C)NC1=S
|
C=C1C(C)NC(=S)N1NC
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 157.242
| 45.2344
| 0.2131
| 2
| 2
| 21
| 27.3
|
CC#CC(C)C1=CSC=N1
|
CC#CC(C)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 151.234
| 43.979
| 2.2699
| 2
| 0
| 19
| 12.89
|
O=S1(=O)CCCCC=CN1
|
O=S1(=O)CCCCC=CN1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CCCCC=CN1
| 161.226
| 39.9135
| 0.6034
| 2
| 1
| 21
| 46.17
|
OCC(=N)N1C=C(Cl)C=N1
|
N=C(CO)n1cc(Cl)cn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 159.576
| 37.4475
| 0.35417
| 4
| 2
| 16
| 61.9
|
C=C1N(CCS1(=O)=O)C=O
|
C=C1N(C=O)CCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
C=C1NCCS1(=O)=O
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
O=C1CCCS(=O)(=O)CN1
|
O=C1CCCS(=O)(=O)CN1
| true
|
CC1CCCC(C)(C)CC1
|
O=C1CCCS(=O)(=O)CN1
| 163.198
| 36.0305
| -0.7313
| 3
| 1
| 19
| 63.24
|
CN1CS(=O)(=O)C(=C)C=N1
|
C=C1C=NN(C)CS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1C=NNCS1(=O)=O
| 160.198
| 39.1818
| -0.1964
| 4
| 0
| 18
| 49.74
|
CC1=CC(N)=C(Cl)C(C)=N1
|
Cc1cc(N)c(Cl)c(C)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 156.616
| 43.1334
| 1.93404
| 2
| 1
| 19
| 38.91
|
O=S1(=O)CC2(CC2)C2NC12
|
O=S1(=O)CC2(CC2)C2NC21
| false
|
CC1(C)CC2(CC2)C2CC21
|
O=S1(=O)CC2(CC2)C2NC21
| 159.21
| 36.1655
| -0.5071
| 3
| 1
| 19
| 56.08
|
CN(CC=C)C1=CSN=C1
|
C=CCN(C)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 154.238
| 45.581
| 1.7653
| 3
| 0
| 20
| 16.13
|
C1CC2C(N1)C1=NSN=C21
|
C1CC2c3nsnc3C2N1
| false
|
C1CC2C(C1)C1CCCC21
|
C1CC2c3nsnc3C2N1
| 153.21
| 38.0107
| 0.6697
| 4
| 1
| 17
| 37.81
|
NC1=CN2SC=C(Cl)C2=N1
|
Nc1cn2scc(Cl)c2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cn2sccc2n1
| 173.628
| 42.4914
| 1.6314
| 4
| 1
| 14
| 43.32
|
ClC1=CN=CC(=O)C=C1Cl
|
O=c1cncc(Cl)c(Cl)c1
| false
|
CC1CCCC(C)C(C)C1
|
O=c1ccccnc1
| 176.002
| 40.527
| 1.7486
| 2
| 0
| 13
| 29.96
|
CNC=CS(=O)(=O)NN=C
|
C=NNS(=O)(=O)C=CNC
| false
|
CCCCC(C)(C)CCC
| 163.202
| 39.8042
| -0.788
| 4
| 2
| 19
| 70.56
|
|
CC1=CC2=C(C1)C(Cl)=CS2
|
CC1=Cc2scc(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2sccc2C1
| 170.664
| 46.684
| 3.3609
| 1
| 0
| 17
| 0
|
CC1CCCNC(=S)NC1
|
CC1CCCNC(=S)NC1
| true
|
CC1CCCCC(C)CC1
|
S=C1NCCCCCN1
| 158.27
| 47.0014
| 0.8804
| 1
| 2
| 24
| 24.06
|
CC(C)C1=C(C=NS1)C#N
|
CC(C)c1sncc1C#N
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 152.222
| 40.918
| 2.13818
| 3
| 0
| 18
| 36.68
|
OCC(C=C)S(=O)(=O)C=C
|
C=CC(CO)S(=O)(=O)C=C
| false
|
CCC(CC)C(C)(C)CC
| 162.21
| 40.1876
| 0.0916
| 3
| 1
| 20
| 54.37
|
|
CC1=C(C(N)=N)C(Cl)=CO1
|
Cc1occ(Cl)c1C(=N)N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccoc1
| 158.588
| 39.4711
| 1.52549
| 2
| 2
| 17
| 63.01
|
OCCC1=CC(Cl)=CN1O
|
OCCc1cc(Cl)cn1O
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 161.588
| 37.4163
| 0.9136
| 3
| 2
| 18
| 45.39
|
ClC1=CN=CC2=C1OCC2
|
Clc1cncc2c1OCC2
| false
|
CC1CCCC2CCCC12
|
c1cc2c(cn1)CCO2
| 155.584
| 38.446
| 1.6699
| 2
| 0
| 16
| 22.12
|
CCS(=O)(=O)CC1NC1C
|
CCS(=O)(=O)CC1NC1C
| true
|
CCC(C)(C)CC1CC1C
|
C1CN1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 56.08
|
COC=C(C)CS(O)(=O)=O
|
COC=C(C)CS(=O)(=O)O
| false
|
CCCC(C)CC(C)(C)C
| 166.198
| 37.1816
| 0.4244
| 3
| 1
| 20
| 63.6
|
|
NCCC1=CN=C(S1)C#C
|
C#Cc1ncc(CCN)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 152.222
| 42.8074
| 0.6256
| 3
| 1
| 18
| 38.91
|
CCC1CC1S(=O)(=O)OC
|
CCC1CC1S(=O)(=O)OC
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
CC=CCC(=C)S(C)(=O)=O
|
C=C(CC=CC)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
CC=CC1=NOC(S1)=NN
|
CC=Cc1noc(=NN)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1oncs1
| 157.198
| 38.8384
| 0.5436
| 5
| 1
| 17
| 64.41
|
NC(=S)NCCNCCO
|
NC(=S)NCCNCCO
| true
|
CCCCCCCC(C)C
| 163.246
| 44.7436
| -1.5985
| 3
| 4
| 23
| 70.31
|
|
CCC=CCS(=O)(=O)NO
|
CCC=CCS(=O)(=O)NO
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.14
| 0.2612
| 3
| 2
| 21
| 66.4
|
|
CC(O)C=CS(=O)(=O)NN
|
CC(O)C=CS(=O)(=O)NN
| true
|
CCC(C)(C)CCC(C)C
| 166.202
| 37.0637
| -1.326
| 4
| 3
| 20
| 92.42
|
|
C#CC1=CSC2=C1N=CO2
|
C#Cc1csc2ocnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2ccsc2o1
| 149.174
| 39.821
| 1.8706
| 3
| 0
| 13
| 26.03
|
CC1=C(N)C=C(N)C=C1Cl
|
Cc1c(N)cc(N)cc1Cl
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 156.616
| 45.0138
| 1.81282
| 2
| 2
| 19
| 52.04
|
C#CC#CCC1=CSC=N1
|
C#CC#CCc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 147.202
| 42.427
| 1.3222
| 2
| 0
| 15
| 12.89
|
CCC1=CC(Cl)=CC(=O)N1
|
CCc1cc(Cl)cc(=O)[nH]1
| false
|
CCC1CC(C)CC(C)C1
|
O=c1cccc[nH]1
| 157.6
| 41.4507
| 1.5907
| 1
| 1
| 18
| 32.86
|
C=COC1COCS1(=O)=O
|
C=COC1COCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCOC1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
C=CCN1SC(=O)NC1=N
|
C=CCn1sc(=O)[nH]c1=N
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]sc(=O)[nH]1
| 157.198
| 38.9814
| -0.09663
| 4
| 2
| 17
| 61.64
|
OC1(CCC1)C1=NSN=C1
|
OC1(c2cnsn2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1nsnc1C1CCC1
| 156.21
| 37.6568
| 0.9096
| 4
| 1
| 18
| 46.01
|
CC1=CSN=C1OCCN
|
Cc1csnc1OCCN
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 158.226
| 41.4004
| 0.78902
| 4
| 1
| 20
| 48.14
|
OC1CC(CS1(=O)=O)C=O
|
O=CC1CC(O)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCCC1
| 164.182
| 33.9646
| -1.0616
| 4
| 1
| 18
| 71.44
|
CC1CC2C3CN3C(=S)N12
|
CC1CC2C3CN3C(=S)N12
| true
|
CC1CC2C3CC3C(C)C12
|
S=C1N2CCC2C2CN12
| 154.238
| 42.798
| 0.4319
| 1
| 0
| 20
| 6.25
|
CN1C=C(Cl)C(=C1)C1CN1
|
Cn1cc(Cl)c(C2CN2)c1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1cc(C2CN2)c[nH]1
| 156.616
| 41.1667
| 1.3228
| 2
| 1
| 19
| 26.87
|
O=C1NS(=O)(=O)NC11CC1
|
O=C1NS(=O)(=O)NC12CC2
| false
|
CC1CC(C)(C)CC12CC2
|
O=C1NS(=O)(=O)NC12CC2
| 162.17
| 32.1632
| -1.5168
| 3
| 2
| 16
| 75.27
|
CCC(=C)S(=O)(=O)NC=N
|
C=C(CC)S(=O)(=O)NC=N
| false
|
CCCC(C)(C)C(C)CC
| 162.214
| 40.2702
| 0.43657
| 3
| 2
| 20
| 70.02
|
|
CC(=C)C1=CN=C(S1)C=O
|
C=C(C)c1cnc(C=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 153.206
| 42.2095
| 1.9887
| 3
| 0
| 17
| 29.96
|
CC1NC(=S)NCC1(C)N
|
CC1NC(=S)NCC1(C)N
| true
|
CC1CCC(C)(C)C(C)C1
|
S=C1NCCCN1
| 159.258
| 45.7908
| -0.43
| 2
| 3
| 23
| 50.08
|
OC1(CC2=CSN=C12)C#N
|
N#CC1(O)Cc2csnc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 152.178
| 35.3278
| 0.41038
| 4
| 1
| 14
| 56.91
|
CC1=C(C=C)C=C(CN)S1
|
C=Cc1cc(CN)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 153.25
| 47.0384
| 2.15822
| 2
| 1
| 21
| 26.02
|
CC1=CC2=C(O1)SC(C)=C2
|
Cc1cc2cc(C)sc2o1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2ccsc2o1
| 152.218
| 43.565
| 3.11114
| 2
| 0
| 18
| 13.14
|
C=C(OC1=CSN=N1)C#C
|
C#CC(=C)Oc1csnn1
| false
|
CCC(C)CC1CCCC1
|
c1csnn1
| 152.178
| 38.51
| 1.0638
| 4
| 0
| 14
| 35.01
|
CCC(COC)S(O)(=O)=O
|
CCC(COC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 168.214
| 37.5036
| 0.2992
| 3
| 1
| 22
| 63.6
|
|
ClC1=CSC2=C1C=COC2
|
Clc1csc2c1C=COC2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2ccsc2CO1
| 172.636
| 43.152
| 2.9024
| 2
| 0
| 15
| 9.23
|
CC1OC(C=C1)S(C)(=O)=O
|
CC1C=CC(S(C)(=O)=O)O1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCOC1
| 162.21
| 38.3188
| 0.332
| 3
| 0
| 20
| 43.37
|
NS(=O)(=O)C(O)C1CNC1
|
NS(=O)(=O)C(O)C1CNC1
| true
|
CC(C1CCC1)C(C)(C)C
|
C1CNC1
| 166.202
| 35.4737
| -2.1873
| 4
| 3
| 20
| 92.42
|
CC1=CC2=C(NSC2=O)S1
|
Cc1cc2c(=O)s[nH]c2s1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1s[nH]c2sccc12
| 171.246
| 45.0597
| 1.95952
| 3
| 1
| 15
| 32.86
|
CC1=C2C=NNCC2=NS1
|
Cc1snc2c1C=NNC2
| false
|
CC1CCC2CCCCC12
|
C1=NNCc2nscc21
| 153.21
| 41.2847
| 0.88862
| 4
| 1
| 17
| 37.28
|
C=CC1CCNS(=O)(=O)O1
|
C=CC1CCNS(=O)(=O)O1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)NCCCO1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
CCCC(O)C1=CSN=N1
|
CCCC(O)c1csnn1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 158.226
| 39.7768
| 1.3716
| 4
| 1
| 20
| 46.01
|
NN1OC2=C(SC=C2)C1=N
|
N=c1c2sccc2on1N
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]oc2ccsc12
| 155.182
| 38.0861
| 0.48907
| 5
| 2
| 15
| 67.94
|
NN(CC(O)C#C)C(N)=S
|
C#CC(O)CN(N)C(N)=S
| false
|
CCC(C)CC(C)C(C)C
| 159.214
| 42.5186
| -1.6002
| 3
| 3
| 19
| 75.51
|
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