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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C=CC2CC12OC1=NSN=N1
|
O=C1C=CC2CC12Oc1nnsn1
| false
|
CC1CCC2CC12CC1CCCC1
|
O=C1C=CC2CC12Oc1nnsn1
| 195.203
| 43.317
| 0.2095
| 6
| 0
| 18
| 64.97
|
C=COCC1(CNS1(=O)=O)NC=N
|
C=COCC1(NC=N)CNS1(=O)=O
| false
|
CCCCC1(CCC)CCC1(C)C
|
O=S1(=O)CCN1
| 205.239
| 47.7219
| -1.02753
| 4
| 3
| 24
| 91.28
|
COCCC(=O)C1=CNSC1=NO
|
COCCC(=O)c1c[nH]sc1=NO
| false
|
CCCCC(C)C1CCCC1CC
|
N=c1cc[nH]s1
| 202.235
| 46.8427
| 0.5853
| 5
| 2
| 23
| 74.68
|
CC(=CN)S(=O)(=O)C1=COC=C1C
|
CC(=CN)S(=O)(=O)c1cocc1C
| false
|
CCC(C)C(C)(C)C1CCCC1C
|
c1ccoc1
| 201.247
| 48.5752
| 1.18172
| 4
| 1
| 24
| 73.3
|
CC(C)(C1COC1)N1SN=CC1=O
|
CC(C)(C1COC1)n1sncc1=O
| false
|
CC1CCCC1C(C)(C)C1CCC1
|
O=c1cnsn1CC1COC1
| 200.263
| 50.005
| 0.6863
| 5
| 0
| 25
| 44.12
|
C(CC1NC1C1=CC=CS1)C1CO1
|
c1csc(C2NC2CCC2CO2)c1
| false
|
C1CCC(C2CC2CCC2CC2)C1
|
c1csc(C2NC2CCC2CO2)c1
| 195.287
| 52.9577
| 1.94
| 3
| 1
| 26
| 34.47
|
NC(=S)N1C(=O)C(O)C=C1CCO
|
NC(=S)N1C(=O)C(O)C=C1CCO
| true
|
CCCC1CC(C)C(C)C1C(C)C
|
O=C1CC=CN1
| 202.235
| 49.424
| -1.3006
| 4
| 3
| 23
| 86.79
|
CC(=O)CN1C=C2SC(C)=CC2=N1
|
CC(=O)Cn1cc2sc(C)cc2n1
| false
|
CC(C)CC1CC2CC(C)CC2C1
|
c1cc2n[nH]cc2s1
| 194.259
| 53.028
| 1.99522
| 4
| 0
| 23
| 34.89
|
CC1C=C(NC=O)S(=O)(=O)C1C#N
|
CC1C=C(NC=O)S(=O)(=O)C1C#N
| true
|
CCCC1CC(C)C(CC)C1(C)C
|
O=S1(=O)C=CCC1
| 200.219
| 44.7675
| -0.46952
| 4
| 1
| 21
| 87.03
|
CC12NCC1CC1=C2SC(CO)=N1
|
CC12NCC1Cc1nc(CO)sc12
| false
|
CCC1CC2CC3CCC3(C)C2C1
|
c1nc2c(s1)C1NCC1C2
| 196.275
| 50.5855
| 0.6261
| 4
| 2
| 25
| 45.15
|
NC(C1CC(=O)N1)S(=O)(=O)NC=O
|
NC(C1CC(=O)N1)S(=O)(=O)NC=O
| true
|
CCCC(C)(C)C(C)C1CC(C)C1
|
O=C1CCN1
| 207.211
| 42.6426
| -2.7645
| 5
| 3
| 22
| 118.36
|
CNNC(=S)N1NCC2C=CCC12
|
CNNC(=S)N1NCC2C=CCC21
| false
|
CCCC(C)C1CCC2CCCC21
|
C1=CC2CNNC2C1
| 198.295
| 55.6701
| -0.2398
| 3
| 3
| 27
| 39.33
|
CC1=CCCC2=C1N=C(S2)C1CN1
|
CC1=CCCc2sc(C3CN3)nc21
| false
|
CC1CCCC2CC(C3CC3)CC12
|
C1=Cc2nc(C3CN3)sc2CC1
| 192.287
| 54.8297
| 2.1369
| 3
| 1
| 25
| 34.83
|
CC(C=O)(C(=C)C=NO)S(N)(=O)=O
|
C=C(C=NO)C(C)(C=O)S(N)(=O)=O
| false
|
CCCC(C)C(C)(CC)C(C)(C)C
| 206.223
| 46.9947
| -0.7513
| 5
| 2
| 23
| 109.82
|
|
CN1CCOC2=C(C)N=CN2C1=S
|
Cc1ncn2c1OCCN(C)C2=S
| false
|
CC1CCCC2C(C)CCC2C1C
|
S=C1NCCOc2cncn21
| 197.263
| 53.085
| 0.64872
| 4
| 0
| 24
| 30.29
|
CCC12CC=NOC1=NNS2(=O)=O
|
CCC12CC=NOC1=NNS2(=O)=O
| true
|
CCC12CCCCC1CCC2(C)C
|
O=S1(=O)NN=C2ON=CCC21
| 203.223
| 46.7065
| -0.2122
| 5
| 1
| 22
| 80.12
|
CS(=O)(=O)C1=CC(Cl)=CC(=N)N=N1
|
CS(=O)(=O)c1cc(Cl)cc(=N)nn1
| false
|
CC1CCC(C(C)(C)C)CC(C)C1
|
N=c1ccccnn1
| 219.653
| 46.0065
| 0.01297
| 5
| 1
| 19
| 83.77
|
COC1=NC2=C(OC=CC(=O)C2)S1
|
COc1nc2c(s1)OC=CC(=O)C2
| false
|
CCC1CC2CCCC(C)CC2C1
|
O=C1C=COc2scnc2C1
| 197.215
| 47.145
| 1.1694
| 5
| 0
| 20
| 48.42
|
OC1(COC2C1C1=CSC=C21)C#N
|
N#CC1(O)COC2c3cscc3C21
| false
|
CCC1(C)CCC2C3CCCC3C21
|
c1scc2c1C1CCOC21
| 193.227
| 46.3158
| 1.17128
| 4
| 1
| 20
| 53.25
|
CN1N=C(C)C=CC(C=O)S1(=O)=O
|
CC1=NN(C)S(=O)(=O)C(C=O)C=C1
| false
|
CCC1CCC(C)CC(C)C1(C)C
|
O=S1(=O)CC=CC=NN1
| 202.235
| 48.7838
| -0.2388
| 4
| 0
| 23
| 66.81
|
CCS(=O)(=O)C1=NN(NC)C=C1N
|
CCS(=O)(=O)c1nn(NC)cc1N
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
c1cn[nH]c1
| 204.255
| 49.6509
| -0.5678
| 6
| 2
| 25
| 90.01
|
CC1CCNC(=N)NNCS1(=O)=O
|
CC1CCNC(=N)NNCS1(=O)=O
| true
|
CC1CCCC(C)C(C)(C)CCC1
|
N=C1NCCCS(=O)(=O)CNN1
| 206.271
| 49.8666
| -1.23053
| 4
| 4
| 27
| 94.08
|
CCN1CCC(C)(N)C(=C)S1(=O)=O
|
C=C1C(C)(N)CCN(CC)S1(=O)=O
| false
|
CCC1CCC(C)(C)C(C)C1(C)C
|
C=C1CCCNS1(=O)=O
| 204.295
| 52.5162
| 0.2729
| 3
| 1
| 29
| 63.4
|
C=NN=CCC=CC1=CSC(=O)O1
|
C=NN=CCC=Cc1csc(=O)o1
| false
|
CCCCCCCC1CCC(C)C1
|
O=c1occs1
| 196.231
| 54.547
| 1.791
| 5
| 0
| 21
| 54.93
|
CS(=O)(=O)CC1NC1C(=O)C1CO1
|
CS(=O)(=O)CC1NC1C(=O)C1CO1
| true
|
CC(C1CC1)C1CC1CC(C)(C)C
|
O=C(C1CN1)C1CO1
| 205.235
| 45.1695
| -1.6607
| 5
| 1
| 24
| 85.68
|
CC1=C2C3=C(SC2=C(N)O1)C=CO3
|
Cc1oc(N)c2sc3ccoc3c12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
c1cc2sc3cocc3c2o1
| 193.227
| 53.0124
| 3.13112
| 4
| 1
| 20
| 52.3
|
CCCC1=CC(O)=C(NC(N)=S)O1
|
CCCc1cc(O)c(NC(N)=S)o1
| false
|
CCCC1CC(C)C(CC(C)C)C1
|
c1ccoc1
| 200.263
| 54.7759
| 1.5932
| 3
| 3
| 25
| 71.42
|
CNNC1=NSC(=C1)C1C=CC=C1
|
CNNc1cc(C2C=CC=C2)sn1
| false
|
CCCC1CCC(C2CCCC2)C1
|
C1=CC(c2ccns2)C=C1
| 193.275
| 55.8174
| 1.899
| 4
| 2
| 24
| 36.95
|
CC1=C(N=CN1)C1CC1NC(N)=S
|
Cc1[nH]cnc1C1CC1NC(N)=S
| false
|
CC(C)CC1CC1C1CCCC1C
|
c1nc(C2CC2)c[nH]1
| 196.279
| 54.3918
| 0.40722
| 2
| 3
| 25
| 66.73
|
COC1CC(C)OC2=C1SC=C2Cl
|
COC1CC(C)Oc2c(Cl)csc21
| false
|
CCC1CC(C)CC2C(C)CCC12
|
c1cc2c(s1)CCCO2
| 218.705
| 53.786
| 3.26
| 3
| 0
| 24
| 18.46
|
CC1CC(O1)C1=C(SC=N1)N(C)C
|
CC1CC(c2ncsc2N(C)C)O1
| false
|
CC1CC(C2CCCC2C(C)C)C1
|
c1nc(C2CCO2)cs1
| 198.291
| 54.346
| 2.059
| 4
| 0
| 27
| 25.36
|
S=C1NCC(N1)=NC1=NC=CCC1
|
S=C1NCC(=NC2=NC=CCC2)N1
| false
|
CC1CCC(CC2CCCCC2)C1
|
S=C1NCC(=NC2=NC=CCC2)N1
| 194.263
| 56.9804
| 0.5686
| 3
| 2
| 23
| 48.78
|
NS(=O)(=O)C(CNCCCO)C#N
|
N#CC(CNCCCO)S(N)(=O)=O
| false
|
CCCCCCC(CC)C(C)(C)C
| 207.255
| 47.0807
| -1.86092
| 5
| 3
| 26
| 116.21
|
|
CCC1CC2C(OC2(C)C)S1(=O)=O
|
CCC1CC2C(OC2(C)C)S1(=O)=O
| true
|
CCC1CC2C(CC2(C)C)C1(C)C
|
O=S1(=O)CCC2COC21
| 204.291
| 50.0578
| 1.3346
| 3
| 0
| 29
| 43.37
|
CCC=C1CC2(OCS2(=O)=O)C=C1
|
CCC=C1C=CC2(C1)OCS2(=O)=O
| false
|
CCCC1CCC2(CCC2(C)C)C1
|
C=C1C=CC2(C1)OCS2(=O)=O
| 200.259
| 49.7338
| 1.3815
| 3
| 0
| 25
| 43.37
|
NC1CC2C(N2C1=NO)S(O)(=O)=O
|
NC1CC2C(S(=O)(=O)O)N2C1=NO
| false
|
CCC1C(C)CC2C1C2C(C)(C)C
|
N=C1CCC2CN12
| 207.211
| 42.7775
| -1.5968
| 5
| 3
| 22
| 115.99
|
O=S1(=O)CCC(C=CC=C1)C1CC1
|
O=S1(=O)C=CC=CC(C2CC2)CC1
| false
|
CC1(C)CCCCC(C2CC2)CC1
|
O=S1(=O)C=CC=CC(C2CC2)CC1
| 198.287
| 52.8978
| 1.901
| 2
| 0
| 27
| 34.14
|
CNN1C=C(C#N)C2=C1SC(C)=N2
|
CNn1cc(C#N)c2nc(C)sc21
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1cc2ncsc2[nH]1
| 192.247
| 52.3467
| 1.4512
| 5
| 1
| 21
| 53.64
|
CNC(=S)N1C2CC2C=C1C=CC
|
CC=CC1=CC2CC2N1C(=S)NC
| false
|
CCCC1CC2CC2C1C(C)CC
|
C1=CC2CC2N1
| 194.303
| 58.2887
| 1.6548
| 1
| 1
| 27
| 15.27
|
CC1=NC2=CN1NC(=S)NC=CC2
|
Cc1nc2cn1NC(=S)NC=CC2
| false
|
CC1CCCCC2CC(C)C(C1)C2
|
S=C1NC=CCc2cn(cn2)N1
| 194.263
| 54.9024
| 0.67932
| 3
| 2
| 23
| 41.88
|
CC1C2NC(=O)CC12C1=NN=CS1
|
CC1C2NC(=O)CC12c1nncs1
| false
|
CC1CC2C(C)C2(C2CCCC2)C1
|
O=C1CC2(c3nncs3)CC2N1
| 195.247
| 47.2987
| 0.3141
| 4
| 1
| 22
| 54.88
|
CC(CO)C1C=CNC(=S)NC=N1
|
CC(CO)C1C=CNC(=S)NC=N1
| true
|
CCC(C)C1CCCC(C)CCC1
|
S=C1NC=CCN=CN1
| 199.279
| 56.5392
| 0.0031
| 3
| 3
| 26
| 56.65
|
CC=C(C)C1=CC2=C(O1)SC(=O)N2
|
CC=C(C)c1cc2[nH]c(=O)sc2o1
| false
|
CCC(C)C1CC2CC(C)CC2C1
|
O=c1[nH]c2ccoc2s1
| 195.243
| 54.0367
| 2.6058
| 3
| 1
| 22
| 46
|
CCN1SC(CC(=N)NO)=CC1=O
|
CCn1sc(CC(=N)NO)cc1=O
| false
|
CCC(C)CC1CC(C)C(CC)C1
|
O=c1ccs[nH]1
| 201.251
| 50.6059
| 0.42827
| 5
| 3
| 24
| 78.11
|
CC1(O)CS(=O)(=O)NC(C#C)C1=C
|
C#CC1NS(=O)(=O)CC(C)(O)C1=C
| false
|
CCC1CC(C)(C)CC(C)(C)C1C
|
C=C1CCS(=O)(=O)NC1
| 201.247
| 49.3073
| -0.7716
| 3
| 2
| 24
| 66.4
|
NC1=C(C=CCO1)S(=O)(=O)C=NO
|
NC1=C(S(=O)(=O)C=NO)C=CCO1
| false
|
CCCC(C)(C)C1CCCCC1C
|
C1=CCOC=C1
| 204.207
| 45.5037
| -0.4671
| 6
| 2
| 21
| 101.98
|
CS(=O)(=O)C=CC1OC(=O)N2CC12
|
CS(=O)(=O)C=CC1OC(=O)N2CC12
| true
|
CC1CC(CCC(C)(C)C)C2CC12
|
O=C1OCC2CN12
| 203.219
| 44.7468
| -0.2523
| 4
| 0
| 22
| 63.45
|
OC(C#N)C1C(O)CC2=C1SN=C2
|
N#CC(O)C1c2sncc2CC1O
| false
|
CCC(C)C1C(C)CC2CCCC21
|
c1nsc2c1CCC2
| 196.231
| 46.1856
| 0.02818
| 5
| 2
| 21
| 77.14
|
CC1C=CC2=CSC(N(C)C=N)=C12
|
CC1C=Cc2csc(N(C)C=N)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
C1=Cc2cscc2C1
| 192.287
| 58.9547
| 2.92167
| 2
| 1
| 25
| 27.09
|
CC=C(C)C1OC2C(C)C2S1(=O)=O
|
CC=C(C)C1OC2C(C)C2S1(=O)=O
| true
|
CCC(C)C1CC2C(C)C2C1(C)C
|
O=S1(=O)COC2CC21
| 202.275
| 49.9638
| 1.1106
| 3
| 0
| 27
| 43.37
|
OCCC1=CC(=CC1)C1=CSN=C1
|
OCCC1=CC(c2cnsc2)=CC1
| false
|
CCCC1CCC(C2CCCC2)C1
|
C1=CC(c2cnsc2)=CC1
| 193.271
| 54.4938
| 2.239
| 3
| 1
| 24
| 33.12
|
CCC1C(C)C2C(NS2(=O)=O)C1N
|
CCC1C(C)C2C(NS2(=O)=O)C1N
| true
|
CCC1C(C)C2CC(C)(C)C2C1C
|
O=S1(=O)NC2CCCC21
| 204.295
| 50.5519
| -0.3402
| 3
| 2
| 29
| 72.19
|
NCC1OC1CCCC1=NSN=C1
|
NCC1OC1CCCc1cnsn1
| false
|
CCC1CC1CCCC1CCCC1
|
c1nsnc1CCCC1CO1
| 199.279
| 50.5624
| 0.5869
| 5
| 1
| 26
| 64.33
|
O=C1NC2=C(NC=N2)C2=C1N=CS2
|
O=c1[nH]c2nc[nH]c2c2scnc12
| false
|
CC1CC2CCCC2C2CCCC12
|
O=c1[nH]c2nc[nH]c2c2scnc12
| 192.203
| 49.8924
| 0.8609
| 4
| 2
| 17
| 74.43
|
NCC1CCC1NC1=NSNC1=O
|
NCC1CCC1Nc1ns[nH]c1=O
| false
|
CCC1CCC1CC1CCCC1C
|
O=c1[nH]snc1NC1CCC1
| 200.267
| 51.9238
| -0.0194
| 5
| 3
| 25
| 83.8
|
CCC1(NC(=S)NC11CC1)C=NN
|
CCC1(C=NN)NC(=S)NC12CC2
| false
|
CCCC1(CC)CC(C)CC12CC2
|
S=C1NCC2(CC2)N1
| 198.295
| 56.5358
| 0.09
| 3
| 3
| 27
| 62.44
|
CNC1=C(N)SC(C(C)O)=C1C#N
|
CNc1c(N)sc(C(C)O)c1C#N
| false
|
CCC1C(C)CC(C(C)C)C1CC
|
c1ccsc1
| 197.263
| 53.6269
| 1.29698
| 5
| 3
| 24
| 82.07
|
CC1(CC=C)OCC2=C1SN=C2N
|
C=CCC1(C)OCc2c(N)nsc21
| false
|
CCCC1(C)CCC2C(C)CCC21
|
c1nsc2c1COC2
| 196.275
| 53.4814
| 2.0468
| 4
| 1
| 25
| 48.14
|
CC12CS(=O)(=O)NC11CCCOC21
|
CC12CS(=O)(=O)NC13CCCOC23
| false
|
CC1(C)CC2(C)C3CCCCC32C1
|
O=S1(=O)CC2C3OCCCC23N1
| 203.263
| 46.7345
| -0.1429
| 3
| 1
| 26
| 55.4
|
CC1CC(CN)N2SC(=O)C=C2C1
|
CC1Cc2cc(=O)sn2C(CN)C1
| false
|
CCC1CC(C)CC2CC(C)CC12
|
O=c1cc2n(s1)CCCC2
| 198.291
| 54.1554
| 0.9919
| 4
| 1
| 27
| 48.02
|
CC1(C=C)C=CC2(CCO2)S1(=O)=O
|
C=CC1(C)C=CC2(CCO2)S1(=O)=O
| false
|
CCC1(C)CCC2(CCC2)C1(C)C
|
O=S1(=O)CC=CC12CCO2
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 43.37
|
CNC1=NSC2=C1OC=C2C(N)=O
|
CNc1nsc2c(C(N)=O)coc12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1cc2sncc2o1
| 197.219
| 49.9506
| 1.0299
| 5
| 2
| 20
| 81.15
|
OC1=CC(=N)N(C=N)C2=NSC=C12
|
N=Cn1c(=N)cc(O)c2csnc21
| false
|
CCC1C(C)CC(C)C2CCCC12
|
N=c1ccc2csnc2[nH]1
| 194.219
| 49.3112
| 0.73804
| 6
| 3
| 19
| 85.75
|
CNC1=C2CN(C)C2=C(CC=O)S1
|
CNc1sc(CC=O)c2c1CN2C
| false
|
CCCC1CC(CC)C2CC(C)C12
|
c1scc2c1CN2
| 196.275
| 55.7407
| 1.481
| 4
| 1
| 25
| 32.34
|
NC12CCC1C1CC2ONC(=S)N1
|
NC12CCC1C1CC2ONC(=S)N1
| true
|
CC1CCC2CC(C1)C1CCC21C
|
S=C1NOC2CC(N1)C1CCC21
| 199.279
| 51.7898
| -0.3559
| 3
| 3
| 26
| 59.31
|
O=C1CC2CC3=C(NC(=S)NC3)N12
|
O=C1CC2CC3=C(NC(=S)NC3)N12
| true
|
CC1CCC2CC3CC(C)C3C2C1
|
O=C1CC2CC3=C(NC(=S)NC3)N12
| 195.247
| 50.6304
| -0.3197
| 2
| 2
| 22
| 44.37
|
O=S1(=O)C=NNCCC1CN1CC1
|
O=S1(=O)C=NNCCC1CN1CC1
| true
|
CC1(C)CCCCCC1CC1CC1
|
O=S1(=O)C=NNCCC1CN1CC1
| 203.267
| 50.2595
| -0.978
| 5
| 1
| 26
| 61.54
|
CC12CC(=O)C1C1=C(O)SC=C1O2
|
CC12CC(=O)C1c1c(csc1O)O2
| false
|
CC1CCC2CC3(C)CC(C)C3C12
|
O=C1CC2Oc3cscc3C12
| 196.227
| 47.3818
| 1.6612
| 4
| 1
| 21
| 46.53
|
CC1=C(SN=N1)C1=CC=CNC1=O
|
Cc1nnsc1-c1ccc[nH]c1=O
| false
|
CC1CCCCC1C1CCCC1C
|
O=c1[nH]cccc1-c1cnns1
| 193.231
| 50.7027
| 1.20182
| 4
| 1
| 20
| 58.64
|
CN(NC(=S)N(O)C(C)=N)C1CC1
|
CC(=N)N(O)C(=S)NN(C)C1CC1
| false
|
CC(C)C(C)C(C)CC(C)C1CC1
|
C1CC1
| 202.283
| 53.5449
| 0.55847
| 4
| 3
| 27
| 62.59
|
CCC1=CC(O)C(C)(O)S(=O)(=O)C1
|
CCC1=CC(O)C(C)(O)S(=O)(=O)C1
| true
|
CCC1CC(C)C(C)(C)C(C)(C)C1
|
O=S1(=O)CC=CCC1
| 206.263
| 48.7914
| -0.1794
| 4
| 2
| 27
| 74.6
|
CC1(C)NC(=S)N(N=C)C(=C)C1=O
|
C=NN1C(=C)C(=O)C(C)(C)NC1=S
| false
|
CCC1C(C)CC(C)(C)C(C)C1C
|
C=C1NC(=S)NCC1=O
| 197.263
| 55.3477
| 0.6535
| 3
| 1
| 24
| 44.7
|
COC1C=CC2OC(C=C1)S2(=O)=O
|
COC1C=CC2OC(C=C1)S2(=O)=O
| true
|
CCC1CCC2CC(CC1)C2(C)C
|
O=S1(=O)C2C=CCC=CC1O2
| 202.231
| 46.6578
| 0.2246
| 4
| 0
| 23
| 52.6
|
CC1CN(C)N2C1C(CO)S2(=O)=O
|
CC1CN(C)N2C1C(CO)S2(=O)=O
| true
|
CCC1C2C(C)CC(C)C2C1(C)C
|
O=S1(=O)CC2CCNN21
| 206.267
| 47.2146
| -1.1422
| 4
| 1
| 27
| 60.85
|
NC1=CSC2=C1C(=CN2O)C1CO1
|
Nc1csc2c1c(C1CO1)cn2O
| false
|
CC1CC(C2CC2)C2C(C)CCC12
|
c1cc2c(C3CO3)c[nH]c2s1
| 196.231
| 50.1049
| 1.5936
| 5
| 2
| 21
| 63.71
|
CC1C=NOC1C1=CSC(O)=C1O
|
CC1C=NOC1c1csc(O)c1O
| false
|
CC1CCC(C2CCCC2C)C1C
|
C1=NOC(c2ccsc2)C1
| 199.231
| 49.1306
| 1.8525
| 5
| 2
| 22
| 62.05
|
CCC1CCON(C=C1)C(=S)NO
|
CCC1C=CN(C(=S)NO)OCC1
| false
|
CCC1CCCC(C(C)CC)CC1
|
C1=CNOCCC1
| 202.279
| 52.8492
| 1.4273
| 3
| 2
| 27
| 44.73
|
NC1=NC2=C(S1)C(=O)C1=C(O)CN21
|
Nc1nc2c(s1)C(=O)C1=C(O)CN12
| false
|
CC1CC2C(C)C3C(C)CC3C2C1
|
O=C1C2=CCN2c2ncsc21
| 195.203
| 47.8577
| 0.5112
| 6
| 2
| 18
| 79.45
|
CC1=CC(=O)COC(=C)S(=O)(=O)O1
|
C=C1OCC(=O)C=C(C)OS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)CC(C)C1
|
C=C1OCC(=O)C=COS1(=O)=O
| 204.203
| 43.8608
| 0.3071
| 5
| 0
| 21
| 69.67
|
CN1NCCC(C)(NS1(=O)=O)C=O
|
CN1NCCC(C)(C=O)NS1(=O)=O
| false
|
CCC1(C)CCCC(C)C(C)(C)C1
|
O=S1(=O)NCCCNN1
| 207.255
| 46.9072
| -1.3815
| 4
| 2
| 26
| 78.51
|
CN1CC2(CC2S(O)(=O)=O)C(C)=N1
|
CC1=NN(C)CC12CC2S(=O)(=O)O
| false
|
CC1CC(C)C2(C1)CC2C(C)(C)C
|
C1=NNCC12CC2
| 204.251
| 48.1256
| -0.0458
| 4
| 1
| 25
| 69.97
|
NC1CC1C(O)C1=CC(Cl)=C(O)O1
|
NC1CC1C(O)c1cc(Cl)c(O)o1
| false
|
CC1CC(C(C)C2CC2C)CC1C
|
c1coc(CC2CC2)c1
| 203.625
| 46.425
| 1.0192
| 4
| 3
| 23
| 79.62
|
CCOCC1C2NC2CNS1(=O)=O
|
CCOCC1C2NC2CNS1(=O)=O
| true
|
CCCCC1C2CC2CCC1(C)C
|
O=S1(=O)CC2NC2CN1
| 206.267
| 47.9152
| -1.3351
| 4
| 2
| 27
| 77.34
|
CC=NN1CC=CCC(C)NC1=S
|
CC=NN1CC=CCC(C)NC1=S
| true
|
CCCC1CCCCC(C)CC1C
|
S=C1NCC=CCCN1
| 197.307
| 59.8247
| 1.517
| 2
| 1
| 28
| 27.63
|
O=CCS(=O)(=O)C1C2CNC1CN2
|
O=CCS(=O)(=O)C1C2CNC1CN2
| true
|
CCCC(C)(C)C1C2CCC1CC2
|
C1NC2CNC1C2
| 204.251
| 47.2202
| -2.0877
| 5
| 2
| 25
| 75.27
|
CC#CC1=CN2C(S1)=NN=C2C=C
|
C=Cc1nnc2sc(C#CC)cn12
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1cn2cnnc2s1
| 189.243
| 53.507
| 1.8052
| 4
| 0
| 20
| 30.19
|
COCC12CCCC(C=C1)S2(=O)=O
|
COCC12C=CC(CCC1)S2(=O)=O
| false
|
CCCC12CCCC(CC1)C2(C)C
|
O=S1(=O)C2C=CC1CCC2
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 43.37
|
NC1=CC(OC2COC2CO)=CS1
|
Nc1cc(OC2COC2CO)cs1
| false
|
CCC1CCC1CC1CCC(C)C1
|
c1cc(OC2COC2)cs1
| 201.247
| 49.9732
| 0.4688
| 5
| 2
| 24
| 64.71
|
CN(OC1=C(C)SN=C1C)C(C)=O
|
CC(=O)N(C)Oc1c(C)nsc1C
| false
|
CC(C)C(C)CC1C(C)CCC1C
|
c1cnsc1
| 200.263
| 50.66
| 1.53204
| 4
| 0
| 25
| 42.43
|
C=C1CC(=CC2=C1C(=O)NS2)C#C
|
C#CC1=Cc2s[nH]c(=O)c2C(=C)C1
| false
|
CCC1CC(C)C2C(C)CCC2C1
|
C=C1CC=Cc2s[nH]c(=O)c21
| 189.239
| 55.4007
| 1.8699
| 2
| 1
| 20
| 32.86
|
CCC(=C)OC(C)=CN(N)C(N)=S
|
C=C(CC)OC(C)=CN(N)C(N)=S
| false
|
CCC(C)CC(C)CC(C)C(C)C
| 201.295
| 57.0848
| 1.2073
| 3
| 2
| 28
| 64.51
|
|
CC1=COC2CC2OCS(=O)(=O)N1
|
CC1=COC2CC2OCS(=O)(=O)N1
| true
|
CC1CCC2CC2CCC(C)(C)C1
|
O=S1(=O)COC2CC2OC=CN1
| 205.235
| 45.0425
| -0.0877
| 4
| 1
| 24
| 64.63
|
C=CC1=C2C(ONC(=N)C2=C)=NS1
|
C=Cc1snc2c1C(=C)C(=N)NO2
| false
|
CCC1CCC2CCC(C)C(C)C12
|
C=C1C(=N)NOc2nscc21
| 193.231
| 52.7294
| 1.67357
| 4
| 2
| 20
| 58
|
CNC1=CC(=O)N=C2SN(N)C=C12
|
CNc1cc(=O)nc2sn(N)cc1-2
| false
|
CCC1CC(C)CC2CC(C)CC12
|
O=c1ccc2c[nH]sc-2n1
| 196.235
| 52.6931
| 0.1651
| 6
| 2
| 21
| 72.94
|
CN=C1N(C)SC(CC(C)O)=C1N
|
CN=c1c(N)c(CC(C)O)sn1C
| false
|
CCC1C(C)CC(CC(C)C)C1C
|
N=c1ccs[nH]1
| 201.295
| 54.5742
| 0.1226
| 5
| 2
| 28
| 63.54
|
CC1=NSC2=C1N(N=C)C(N)=C2C
|
C=Nn1c(N)c(C)c2snc(C)c21
| false
|
CCC1C(C)C(C)C2CCC(C)C12
|
c1cc2sncc2[nH]1
| 194.263
| 56.4434
| 1.76054
| 5
| 1
| 23
| 56.2
|
O=S1(=O)OC2C3N=C4NNC(C23)C14
|
O=S1(=O)OC2C3N=C4NNC(C32)C41
| false
|
CC1(C)CC2C3CC4CCC(C32)C41
|
O=S1(=O)OC2C3N=C4NNC(C32)C41
| 201.207
| 42.3532
| -2.0295
| 6
| 2
| 20
| 79.79
|
CNC(=O)C1=C(C)C=CC(Cl)=C1C
|
CNC(=O)c1c(C)ccc(Cl)c1C
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
c1ccccc1
| 197.665
| 54.3162
| 2.31644
| 1
| 1
| 25
| 29.1
|
CC(O)C1=C2C=C(O)C(=C)C2=NS1
|
C=C1C(O)=Cc2c1nsc2C(C)O
| false
|
CC(C)C1CCC2C(C)C(C)CC12
|
C=C1C=Cc2csnc21
| 195.243
| 52.3876
| 2.1221
| 4
| 2
| 22
| 53.35
|
CC1C(CNN=C)C1C1=CSN=N1
|
C=NNCC1C(C)C1c1csnn1
| false
|
CCCCC1C(C)C1C1CCCC1
|
c1snnc1C1CC1
| 196.279
| 52.8557
| 1.0928
| 5
| 1
| 25
| 50.17
|
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