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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C(=O)NC=N)C1=C(N)C=CS1
|
CC(C(=O)NC=N)c1sccc1N
| false
|
CCCC(C)C(C)C1CCCC1C
|
c1ccsc1
| 197.263
| 54.0728
| 1.15707
| 4
| 3
| 24
| 78.97
|
CC1(C)C(CO)C(NS1(=O)=O)=NO
|
CC1(C)C(CO)C(=NO)NS1(=O)=O
| false
|
CCC1CC(C)(C)C(C)(C)C1CC
|
N=C1CCS(=O)(=O)N1
| 208.239
| 45.9318
| -0.9058
| 5
| 3
| 25
| 98.99
|
O=CC1(CN1)C1ON=CNS1(=O)=O
|
O=CC1(C2ON=CNS2(=O)=O)CN1
| false
|
CCC1(C2CCCCC2(C)C)CC1
|
O=S1(=O)NC=NOC1C1CN1
| 205.195
| 42.2182
| -2.2537
| 6
| 2
| 20
| 106.77
|
C=CC1CCN1S(=O)(=O)CC1CN1
|
C=CC1CCN1S(=O)(=O)CC1CN1
| true
|
CCC1CCC1C(C)(C)CC1CC1
|
O=S(=O)(CC1CN1)N1CCC1
| 202.279
| 50.8855
| -0.4517
| 3
| 1
| 27
| 59.32
|
NC1=C(Cl)C2=C(NC3C=NOC23)N1
|
Nc1[nH]c2c(c1Cl)C1ON=CC1N2
| false
|
CC1CC2CC3CCCC3C2C1C
|
C1=NOC2c3cc[nH]c3NC12
| 198.613
| 49.9438
| 1.1015
| 4
| 3
| 20
| 75.43
|
CCON(C)S(=O)(=O)N1CC1C#C
|
C#CC1CN1S(=O)(=O)N(C)OCC
| false
|
CCCC(C)C(C)(C)C1CC1CC
|
C1CN1
| 204.251
| 47.6358
| -0.5681
| 3
| 0
| 25
| 49.62
|
CCOC1=C(SC=C1Cl)C(C)=CC
|
CC=C(C)c1scc(Cl)c1OCC
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 216.733
| 59.823
| 4.2234
| 2
| 0
| 26
| 9.23
|
CC1(CO)N2C(=S)NCC12CC=O
|
CC1(CO)N2C(=S)NCC21CC=O
| false
|
CCCC12CCC(C)C1C2(C)CC
|
S=C1NCC2CN12
| 200.263
| 51.3425
| -0.7311
| 3
| 2
| 25
| 52.34
|
NCC(CN)C(=C)N1SC=NC1=O
|
C=C(C(CN)CN)n1scnc1=O
| false
|
CCC(CC)C(C)C1CCCC1C
|
O=c1ncs[nH]1
| 200.267
| 53.3028
| -0.6909
| 6
| 2
| 25
| 86.93
|
CNCC(C)C1=CSC=C1C=CC
|
CC=Cc1cscc1C(C)CNC
| false
|
CCCC(C)C1CCCC1CCC
|
c1ccsc1
| 195.331
| 61.3687
| 3.1041
| 2
| 1
| 30
| 12.03
|
CC1(CN1)C(=O)CS(=O)(=O)C1CN1
|
CC1(C(=O)CS(=O)(=O)C2CN2)CN1
| false
|
CC(CC(C)(C)C1CC1)C1(C)CC1
|
O=C(CS(=O)(=O)C1CN1)C1CN1
| 204.251
| 46.9922
| -1.7385
| 5
| 2
| 25
| 95.09
|
CCNC12CCC1C1=NSC=C1C2
|
CCNC12CCC1c1nscc1C2
| false
|
CCCC12CCC1C1CCCC1C2
|
c1snc2c1CC1CCC21
| 194.303
| 54.2007
| 1.9249
| 3
| 1
| 27
| 24.92
|
CC1=C(C)C2CCC2(C1)S(N)(=O)=O
|
CC1=C(C)C2CCC2(S(N)(=O)=O)C1
| false
|
CC1CC2(C(C)(C)C)CCC2C1C
|
C1=CC2CCC2C1
| 201.291
| 51.5532
| 1.1638
| 2
| 1
| 28
| 60.16
|
CNC1=NC2=C(OC(=O)CC2C)S1
|
CNc1nc2c(s1)OC(=O)CC2C
| false
|
CCC1CC2CC(C)CC(C)C2C1
|
O=C1CCc2ncsc2O1
| 198.247
| 50.3277
| 1.5974
| 5
| 1
| 23
| 51.22
|
C1C2N1NC=CC=CC1=C2SN=C1
|
C1=CNN2CC2c2sncc2C=C1
| false
|
C1CCC2CCCC2C2CC2CC1
|
C1=CNN2CC2c2sncc2C=C1
| 191.259
| 52.8707
| 1.5449
| 4
| 1
| 22
| 27.93
|
CCN(NCCC1(C)CN1)C(N)=S
|
CCN(NCCC1(C)CN1)C(N)=S
| true
|
CCC(CCCC1(C)CC1)C(C)C
|
C1CN1
| 202.327
| 58.1928
| -0.1915
| 3
| 3
| 31
| 63.23
|
CN1CS(=O)(=O)C2N3CC3CC12C
|
CN1CS(=O)(=O)C2N3CC3CC21C
| false
|
CC1CC(C)(C)C2C3CC3CC12C
|
O=S1(=O)CNC2CC3CN3C21
| 202.279
| 48.8538
| -0.5232
| 4
| 0
| 27
| 40.39
|
NC1=NC(CC2=NC=CS2)=CN1O
|
Nc1nc(Cc2nccs2)cn1O
| false
|
CC1CC(CC2CCCC2)CC1C
|
c1csc(Cc2c[nH]cn2)n1
| 196.235
| 48.7439
| 0.7499
| 6
| 2
| 21
| 76.96
|
CC1=CC(Cl)=C2N1NC1=NNC=C21
|
Cc1cc(Cl)c2c3c[nH]nc3[nH]n12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
c1cc2c3c[nH]nc3[nH]n2c1
| 194.625
| 51.1464
| 2.10552
| 2
| 2
| 20
| 48.88
|
O=COC=CC1NCC2=C1C=NS2
|
O=COC=CC1NCc2sncc21
| false
|
CCCCCC1CCC2CCCC12
|
c1nsc2c1CNC2
| 196.231
| 47.9837
| 0.9741
| 5
| 1
| 21
| 51.22
|
O=S(=O)(CC12CC1C=COC2)C#C
|
C#CS(=O)(=O)CC12COC=CC1C2
| false
|
CCC(C)(C)CC12CCCCC1C2
|
C1=CC2CC2CO1
| 198.243
| 48.2518
| 0.5421
| 3
| 0
| 23
| 43.37
|
N=C1NN=C(CCCC#C)S1(=O)=O
|
C#CCCCC1=NNC(=N)S1(=O)=O
| false
|
CCCCCC1CCC(C)C1(C)C
|
N=C1NN=CS1(=O)=O
| 199.235
| 49.9012
| 0.05617
| 4
| 2
| 22
| 82.38
|
CC1C=CCC1C1=CSN(O)C1=N
|
CC1C=CCC1c1csn(O)c1=N
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=c1[nH]scc1C1CC=CC1
| 196.275
| 51.0102
| 1.94597
| 4
| 2
| 25
| 49.01
|
O=CCC(=O)CNC1CCS1(=O)=O
|
O=CCC(=O)CNC1CCS1(=O)=O
| true
|
CCCC(C)CCC1CCC1(C)C
|
O=S1(=O)CCC1
| 205.235
| 45.8825
| -1.1213
| 5
| 1
| 24
| 80.31
|
CN1CC2=C(SC=C2)C1(C)CC=C
|
C=CCC1(C)c2sccc2CN1C
| false
|
CCCC1(C)C(C)CC2CCCC21
|
c1cc2c(s1)CNC2
| 193.315
| 57.952
| 2.9848
| 2
| 0
| 28
| 3.24
|
OC1=C(C=NS1)N1CC(C=C)N=C1
|
C=CC1CN(c2cnsc2O)C=N1
| false
|
CCC1CCC(C2CCCC2C)C1
|
C1=NCCN1c1cnsc1
| 195.247
| 53.6018
| 1.2516
| 5
| 1
| 22
| 48.72
|
CC1=C2C(=C)C(CC#C)=CC2=CS1
|
C#CCC1=Cc2csc(C)c2C1=C
| false
|
CCCC1CC2CCC(C)C2C1C
|
C=C1C=Cc2cscc21
| 186.279
| 59.517
| 3.49002
| 1
| 0
| 23
| 0
|
OC(C1CO1)S(=O)(=O)OC(=C)C=C
|
C=CC(=C)OS(=O)(=O)C(O)C1CO1
| false
|
CCC(C)CC(C)(C)C(C)C1CC1
|
C1CO1
| 206.219
| 45.0886
| -0.2503
| 5
| 1
| 23
| 76.13
|
CON(C)C=NC1=C(SC=N1)C=C
|
C=Cc1scnc1N=CN(C)OC
| false
|
CCC(C)CCC1CCCC1CC
|
c1cscn1
| 197.263
| 55.129
| 1.9391
| 4
| 0
| 24
| 37.72
|
NC1=NC(=CS1)C1=COCC(O)C1
|
Nc1nc(C2=COCC(O)C2)cs1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
C1=C(c2cscn2)CCCO1
| 198.247
| 51.0792
| 0.8474
| 5
| 2
| 23
| 68.37
|
NC1=C2CNC3C=CCC3C2=CS1
|
Nc1scc2c1CNC1C=CCC21
| false
|
CC1CCC2C1CCC1CCCC12
|
C1=CC2NCc3cscc3C2C1
| 192.287
| 55.8571
| 1.8456
| 3
| 2
| 25
| 38.05
|
CS(=O)(=O)C1CCN2CCC12C#C
|
C#CC12CCN1CCC2S(C)(=O)=O
| false
|
CCC12CCC1CCC2C(C)(C)C
|
C1CC2CCN2C1
| 199.275
| 51.0028
| -0.119
| 3
| 0
| 26
| 37.38
|
ON=C(CC#N)NCC1=CSC=C1
|
N#CCC(=NO)NCc1ccsc1
| false
|
CCCC(CC)CCC1CCCC1
|
c1ccsc1
| 195.247
| 50.6102
| 1.53908
| 4
| 2
| 22
| 68.41
|
CC(C)NCC(C)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)CNC(C)C
| false
|
CCCC(C)(C)C(C)CCC(C)C
| 203.307
| 55.2205
| 0.4209
| 3
| 1
| 30
| 46.17
|
|
COCC(O)C1(C)CNC(=S)N1O
|
COCC(O)C1(C)CNC(=S)N1O
| true
|
CCCC(C)C1(C)CCC(C)C1C
|
S=C1NCCN1
| 206.267
| 50.514
| -0.6683
| 4
| 3
| 27
| 64.96
|
CS(=O)(=O)OCC(O)(CC#C)C=O
|
C#CCC(O)(C=O)COS(C)(=O)=O
| false
|
CCCC(C)(CC)CCC(C)(C)C
| 206.219
| 45.2596
| -1.0841
| 5
| 1
| 23
| 80.67
|
|
CC1CC2=C(O1)SC1=NC(C)=NN21
|
Cc1nc2sc3c(n2n1)CC(C)O3
| false
|
CC1CC2CC3CC(C)CC3C2C1
|
c1nc2sc3c(n2n1)CCO3
| 195.247
| 49.395
| 1.42262
| 5
| 0
| 22
| 39.42
|
CC1=C(C)S(=O)(=O)CC1(O)C(N)=N
|
CC1=C(C)S(=O)(=O)CC1(O)C(=N)N
| false
|
CC1C(C)C(C)(C(C)C)CC1(C)C
|
O=S1(=O)C=CCC1
| 204.251
| 49.0247
| -0.62423
| 4
| 3
| 25
| 104.24
|
ClC1=CSN=C1N1CC(C=O)C1=O
|
O=CC1CN(c2nscc2Cl)C1=O
| false
|
CCC1CC(C2CCCC2C)C1C
|
O=C1CCN1c1ccsn1
| 216.649
| 49.031
| 0.9582
| 4
| 0
| 18
| 50.27
|
CC1=CC(=O)N(CCC1)S(C)(=O)=O
|
CC1=CC(=O)N(S(C)(=O)=O)CCC1
| false
|
CC1CCCC(C(C)(C)C)C(C)C1
|
O=C1C=CCCCN1
| 203.263
| 49.5478
| 0.5147
| 3
| 0
| 26
| 54.45
|
CC(N)C(CNC(N)=S)C=CCO
|
CC(N)C(C=CCO)CNC(N)=S
| false
|
CCCCC(CCC(C)C)C(C)C
| 203.311
| 58.1533
| -0.6685
| 3
| 4
| 30
| 84.3
|
|
OCS(=O)(=O)C12OC3C4C3C1OC24
|
O=S(=O)(CO)C12OC3C4C3C1OC42
| false
|
CCC(C)(C)C12CC3C4C3C1CC42
|
O1C2C3OC4C2C4C13
| 204.203
| 39.2506
| -1.5269
| 5
| 1
| 21
| 72.83
|
CC(CC#C)N=CNCS(N)(=O)=O
|
C#CCC(C)N=CNCS(N)(=O)=O
| false
|
CCCC(C)CCCCC(C)(C)C
| 203.267
| 52.5139
| -0.7379
| 3
| 2
| 26
| 84.55
|
|
CC1=C(OCCCOC=O)C=CS1
|
Cc1sccc1OCCCOC=O
| false
|
CCCCCCCC1CCCC1C
|
c1ccsc1
| 200.259
| 51.184
| 1.99842
| 4
| 0
| 25
| 35.53
|
O=C1C2C(NS2(=O)=O)C2=C1CNC2
|
O=C1C2=C(CNC2)C2NS(=O)(=O)C12
| false
|
CC1C2CCCC2C2CC(C)(C)C12
|
O=C1C2=C(CNC2)C2NS(=O)(=O)C12
| 200.219
| 44.5342
| -1.8609
| 4
| 2
| 21
| 75.27
|
ClC1=C2NC(NCCNC(=O)N2)=C1
|
O=C1NCCNc2cc(Cl)c([nH]2)N1
| false
|
CC1CCCCC2CC(C)C(C1)C2
|
O=C1NCCNc2ccc([nH]2)N1
| 200.629
| 51.3138
| 1.2151
| 2
| 4
| 22
| 68.95
|
OCC(=O)S(=O)(=O)C1CCC2CN12
|
O=C(CO)S(=O)(=O)C1CCC2CN21
| false
|
CCC(C)C(C)(C)C1CCC2CC21
|
C1CC2CN2C1
| 205.235
| 44.5286
| -1.2758
| 5
| 1
| 24
| 74.45
|
OCCOC1=CN2SC(=N)N=C2C1
|
N=c1nc2n(s1)C=C(OCCO)C2
| false
|
CCCCC1CC2CC(C)CC2C1
|
N=c1nc2n(s1)C=CC2
| 199.235
| 46.9735
| -0.21253
| 6
| 2
| 22
| 71.13
|
CC(O)C=CC1=C(OC=C)N=CS1
|
C=COc1ncsc1C=CC(C)O
| false
|
CCCC1CCCC1CCC(C)C
|
c1cscn1
| 197.259
| 53.6538
| 2.0594
| 4
| 1
| 24
| 42.35
|
CC(=C)OCC1=C(CC#C)SN=C1
|
C#CCc1sncc1COC(=C)C
| false
|
CCCC1CCCC1CCC(C)C
|
c1cnsc1
| 193.271
| 54.254
| 2.369
| 3
| 0
| 24
| 22.12
|
CC1=C(O)SC(C2=NC=CO2)=C1Cl
|
Cc1c(O)sc(-c2ncco2)c1Cl
| false
|
CC1CC(C2CCCC2)C(C)C1C
|
c1csc(-c2ncco2)c1
| 215.661
| 51.2278
| 3.07052
| 4
| 1
| 19
| 46.26
|
ON=CNC1CC1CC1=NSC=C1
|
ON=CNC1CC1Cc1ccsn1
| false
|
CCCCC1CC1CC1CCCC1
|
c1cc(CC2CC2)ns1
| 197.263
| 51.1272
| 1.0812
| 4
| 2
| 24
| 57.51
|
CC12CC(N1)C1(O)CC(C1)S2(=O)=O
|
CC12CC(N1)C1(O)CC(C1)S2(=O)=O
| true
|
CC12CC(C1)C(C)(C)C1(C)CC2C1
|
O=S1(=O)C2CC(C2)C2CC1N2
| 203.263
| 46.8373
| -0.6136
| 4
| 2
| 26
| 66.4
|
OC1CC2(CN2C=CS1(=O)=O)C#N
|
N#CC12CC(O)S(=O)(=O)C=CN1C2
| false
|
CCC12CC(C)C(C)(C)CCC1C2
|
O=S1(=O)C=CN2CC2CC1
| 200.219
| 43.7336
| -0.82752
| 5
| 1
| 21
| 81.17
|
CC1=C(CC=O)C(O)=C(CC#N)S1
|
Cc1sc(CC#N)c(O)c1CC=O
| false
|
CCCC1CC(C)C(CCC)C1C
|
c1ccsc1
| 195.243
| 49.8058
| 1.5696
| 4
| 1
| 22
| 61.09
|
CC(=CC1=NCS(=O)(=O)ON1)C#C
|
C#CC(C)=CC1=NCS(=O)(=O)ON1
| false
|
CCC(C)CC1CCC(C)(C)CC1
|
O=S1(=O)CN=CNO1
| 200.219
| 48.0325
| -0.2135
| 5
| 1
| 21
| 67.76
|
ON=C1C(=C)S(=O)(=O)C2=CSC=C12
|
C=C1C(=NO)c2cscc2S1(=O)=O
| false
|
CCC1C2CCCC2C(C)(C)C1C
|
C=C1C(=N)c2cscc2S1(=O)=O
| 215.255
| 48.9683
| 1.2274
| 5
| 1
| 18
| 66.73
|
OC(CCC#C)CN=C1NSC=N1
|
C#CCCC(O)CN=c1ncs[nH]1
| false
|
CCCCC(C)CCC1CCCC1
|
N=c1ncs[nH]1
| 197.263
| 50.9685
| 0.1462
| 4
| 2
| 24
| 61.27
|
CC1=CC(N)=C(N)C(Cl)=C1C1CO1
|
Cc1cc(N)c(N)c(Cl)c1C1CO1
| false
|
CC1CC(C)C(C2CC2)C(C)C1C
|
c1ccc(C2CO2)cc1
| 198.653
| 53.7068
| 1.88412
| 3
| 2
| 24
| 64.57
|
C=CS(=O)(=O)C1=C(NC=N)N=CO1
|
C=CS(=O)(=O)c1ocnc1NC=N
| false
|
CCCC1CCCC1C(C)(C)CC
|
c1cocn1
| 201.207
| 46.2922
| 0.61077
| 5
| 2
| 20
| 96.05
|
OCC1C(=O)C(C#N)C2=C1C=CS2
|
N#CC1C(=O)C(CO)c2ccsc21
| false
|
CCC1C(C)C(CC)C2CCCC12
|
O=C1Cc2ccsc2C1
| 193.227
| 47.5068
| 1.01388
| 4
| 1
| 20
| 61.09
|
CNC1C(C)S(=O)(=O)NC(=N)C1=C
|
C=C1C(=N)NS(=O)(=O)C(C)C1NC
| false
|
CCC1C(C)C(C)CC(C)(C)C1C
|
C=C1CCS(=O)(=O)NC1=N
| 203.267
| 51.2319
| -0.57063
| 4
| 3
| 26
| 82.05
|
COC(=N)N(CC1CCN1)C(N)=S
|
COC(=N)N(CC1CCN1)C(N)=S
| true
|
CCC(C)C(CC1CCC1)C(C)C
|
C1CNC1
| 202.283
| 54.6348
| -0.52493
| 4
| 3
| 27
| 74.37
|
CN1N=C(C2OC2CN)C(Cl)=C1O
|
Cn1nc(C2OC2CN)c(Cl)c1O
| false
|
CCC1CC1C1CC(C)C(C)C1C
|
c1cc(C2CO2)n[nH]1
| 203.629
| 46.5512
| 0.1777
| 5
| 2
| 23
| 76.6
|
CC12OCC1(CC=C2)S(=O)(=O)C=C
|
C=CS(=O)(=O)C12CC=CC1(C)OC2
| false
|
CCC(C)(C)C12CCCC1(C)CC2
|
C1=CC2OCC2C1
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 43.37
|
CC1=C2N(C=C1Cl)C(C)=CN=C2N
|
Cc1c(Cl)cn2c(C)cnc(N)c12
| false
|
CC1CC2C(C)CCC(C)C2C1C
|
c1cc2cnccn2c1
| 195.653
| 54.0884
| 2.18674
| 3
| 1
| 23
| 43.32
|
C=CC=C(C#C)N1CC=CS1(=O)=O
|
C#CC(=CC=C)N1CC=CS1(=O)=O
| false
|
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 195.243
| 51.8788
| 0.8486
| 2
| 0
| 22
| 37.38
|
NS(=O)(=O)ON=CC(=C)C#CC#N
|
C=C(C#CC#N)C=NOS(N)(=O)=O
| false
|
CCCCC(C)CCCC(C)(C)C
| 199.191
| 45.2132
| -0.72452
| 5
| 1
| 18
| 105.54
|
|
CNN1CC2OC=NOC2S1(=O)=O
|
CNN1CC2OC=NOC2S1(=O)=O
| true
|
CCC1CC2CCCCC2C1(C)C
|
O=S1(=O)NCC2OC=NOC21
| 207.211
| 42.9235
| -1.549
| 6
| 1
| 22
| 80.23
|
NCC1CC(C=CNC(N)=S)=CO1
|
NCC1CC(C=CNC(N)=S)=CO1
| true
|
CCC1CCC(CCCC(C)C)C1
|
C1=COCC1
| 199.279
| 55.6885
| -0.0352
| 3
| 3
| 26
| 73.3
|
COC1=C(CN(O)C=NC)SC=N1
|
CN=CN(O)Cc1scnc1OC
| false
|
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 201.251
| 50.4115
| 1.001
| 5
| 1
| 24
| 57.95
|
ON1C(O)=CC2=C1C1=C(NCC1)S2
|
Oc1cc2sc3c(c2n1O)CCN3
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2sc3c(c2[nH]1)CCN3
| 196.231
| 50.858
| 1.6137
| 5
| 3
| 21
| 57.42
|
NCC1=C2N=C(NN2C(=O)S1)C=C
|
C=Cc1nc2c(CN)sc(=O)n2[nH]1
| false
|
CCC1CC2C(C)CC(CC)C2C1
|
O=c1scc2nc[nH]n12
| 196.235
| 51.6721
| 0.1858
| 5
| 2
| 21
| 76.18
|
CCC(C)=CNC(=S)N(N)C(N)=O
|
CCC(C)=CNC(=S)N(N)C(N)=O
| true
|
CCC(C)CCC(C)C(C)C(C)C
| 202.283
| 55.3915
| 0.4291
| 3
| 3
| 27
| 84.38
|
|
CCC(C)(CS(N)(=O)=O)N=CNN
|
CCC(C)(CS(N)(=O)=O)N=CNN
| true
|
CCCCC(C)(CC)CC(C)(C)C
| 208.287
| 52.4853
| -1.0648
| 4
| 3
| 29
| 110.57
|
|
NC(=O)N1CC2=CC(Cl)=C(N)N=C12
|
NC(=O)N1Cc2cc(Cl)c(N)nc21
| false
|
CC(C)C1CC2CC(C)C(C)CC21
|
c1cnc2c(c1)CN2
| 198.613
| 49.4258
| 0.7159
| 3
| 2
| 20
| 85.24
|
NCC(CN)(CO)C#CS(N)(=O)=O
|
NCC(C#CS(N)(=O)=O)(CN)CO
| false
|
CCC(CC)(CC)CCC(C)(C)C
| 207.255
| 48.5108
| -2.8681
| 5
| 4
| 26
| 132.43
|
|
COC1=CN2C(CO)S(=O)(=O)C2=N1
|
COc1cn2c(n1)S(=O)(=O)C2CO
| false
|
CCC1CC2C(CC)C(C)(C)C2C1
|
O=S1(=O)Cn2ccnc21
| 204.207
| 42.0876
| -0.8301
| 6
| 1
| 21
| 81.42
|
CC1C2C=COC2C2=C(C)SN=C12
|
Cc1snc2c1C1OC=CC1C2C
| false
|
CC1CCC2C(C)C3CCCC3C12
|
C1=CC2Cc3nscc3C2O1
| 193.271
| 51.722
| 2.76982
| 3
| 0
| 24
| 22.12
|
CC(N)C(=C)OCC1=NC=C(N)S1
|
C=C(OCc1ncc(N)s1)C(C)N
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
c1cscn1
| 199.279
| 54.1048
| 1.1028
| 5
| 2
| 26
| 74.16
|
OC1C(O)C2(CNC2)C2=C1N=NS2
|
OC1c2nnsc2C2(CNC2)C1O
| false
|
CC1C2CCCC2C2(CCC2)C1C
|
C1CC2(CNC2)c2snnc21
| 199.235
| 45.4233
| -1.213
| 6
| 3
| 22
| 78.27
|
NCC(O)C1=C(Cl)C(N)=CN1C=N
|
N=Cn1cc(N)c(Cl)c1C(O)CN
| false
|
CCC(C)C1C(CC)CC(C)C1C
|
c1cc[nH]c1
| 202.645
| 52.0503
| 0.17097
| 5
| 4
| 24
| 101.05
|
OS(=O)(=O)C1=NN2CC3OC3C2=C1
|
O=S(=O)(O)c1cc2n(n1)CC1OC21
| false
|
CC(C)(C)C1CC2CC3CC3C2C1
|
c1cc2n(n1)CC1OC21
| 202.191
| 39.6556
| -0.4167
| 5
| 1
| 19
| 84.72
|
CC1CC2(C)NC1(C)S(=O)(=O)C2=C
|
C=C1C2(C)CC(C)C(C)(N2)S1(=O)=O
| false
|
CC1C2(C)CC(C)C(C)(C2)C1(C)C
|
C=C1C2CCC(N2)S1(=O)=O
| 201.291
| 51.7865
| 1.0328
| 3
| 1
| 28
| 46.17
|
CCC1(C)OC(C)CS(=O)(=O)C1=O
|
CCC1(C)OC(C)CS(=O)(=O)C1=O
| true
|
CCC1(C)CC(C)CC(C)(C)C1C
|
O=C1COCCS1(=O)=O
| 206.263
| 48.0368
| 0.5152
| 4
| 0
| 27
| 60.44
|
CC(C)(C=O)C1=C(O)SC(C=C)=C1
|
C=Cc1cc(C(C)(C)C=O)c(O)s1
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
c1ccsc1
| 196.271
| 55.1648
| 2.5732
| 3
| 1
| 25
| 37.3
|
C=CC1CCC(N=C2NC=CS2)=N1
|
C=CC1CCC(N=c2[nH]ccs2)=N1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1csc(=NC2=NCCC2)[nH]1
| 193.275
| 54.8867
| 1.7238
| 3
| 1
| 24
| 40.51
|
CC1(O)C2CCNN=CC2S1(=O)=O
|
CC1(O)C2CCNN=CC2S1(=O)=O
| true
|
CC1(C)C2CCCCCC2C1(C)C
|
O=S1(=O)CC2CCNN=CC21
| 204.251
| 47.9333
| -0.9128
| 5
| 2
| 25
| 78.76
|
CN1CC(O)(C1)C1=NNC(=S)NC1
|
CN1CC(O)(C2=NNC(=S)NC2)C1
| false
|
CC1CCC(C2(C)CC(C)C2)CC1
|
S=C1NCC(C2CNC2)=NN1
| 200.267
| 53.6182
| -1.5034
| 4
| 3
| 25
| 59.89
|
CON=C1SC(=CN1C)N(C)C=O
|
CON=c1sc(N(C)C=O)cn1C
| false
|
CCCC1CC(C(C)CC)CC1C
|
N=c1[nH]ccs1
| 201.251
| 50.329
| 0.1413
| 5
| 0
| 24
| 46.83
|
COC1=C(Cl)C(=CO1)C#CC=CC
|
CC=CC#Cc1coc(OC)c1Cl
| false
|
CCCCCC1CCC(CC)C1C
|
c1ccoc1
| 196.633
| 51.962
| 2.8692
| 2
| 0
| 22
| 22.37
|
CC=C(CC=O)C1=C(C=NS1)C#N
|
CC=C(CC=O)c1sncc1C#N
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 192.243
| 51.161
| 2.00708
| 4
| 0
| 21
| 53.75
|
CN1C(CO)C1C1=NC=C(S1)C#C
|
C#Cc1cnc(C2C(CO)N2C)s1
| false
|
CCC1CCC(C2C(C)C2CC)C1
|
c1csc(C2CN2)n1
| 194.259
| 51.4268
| 0.4718
| 4
| 1
| 23
| 36.13
|
CCC(C)(O)C1CS(=O)(=O)C2OC12
|
CCC(C)(O)C1CS(=O)(=O)C2OC12
| true
|
CCC(C)(C)C1CC(C)(C)C2CC12
|
O=S1(=O)CCC2OC21
| 206.263
| 46.8526
| -0.0831
| 4
| 1
| 27
| 66.9
|
ON=CC1CNS(=O)(=O)C1CC#C
|
C#CCC1C(C=NO)CNS1(=O)=O
| false
|
CCCC1CCC(C)(C)C1CCC
|
O=S1(=O)CCCN1
| 202.235
| 47.929
| -0.6125
| 4
| 2
| 23
| 78.76
|
CC(C)OC(CN)C1=CSC(=O)O1
|
CC(C)OC(CN)c1csc(=O)o1
| false
|
CCC(CC(C)C)C1CCC(C)C1
|
O=c1occs1
| 203.263
| 50.8714
| 1.1261
| 5
| 1
| 26
| 65.46
|
C=NNCC1=COCC2=C1N=CS2
|
C=NNCC1=COCc2scnc21
| false
|
CCCCC1CCCC2CCCC12
|
C1=Cc2ncsc2CO1
| 195.247
| 52.4317
| 1.2194
| 5
| 1
| 22
| 46.51
|
C=C1CC2(CCC=O)NC2S1(=O)=O
|
C=C1CC2(CCC=O)NC2S1(=O)=O
| true
|
CCCCC12CC(C)C(C)(C)C1C2
|
C=C1CC2NC2S1(=O)=O
| 201.247
| 47.6295
| -0.0342
| 4
| 1
| 24
| 73.15
|
O=C1NNC(=S)NC2C3NCC1C23
|
O=C1NNC(=S)NC2C3NCC1C32
| false
|
CC1CCC(C)C2CCC3C(C1)C23
|
O=C1NNC(=S)NC2C3NCC1C32
| 198.251
| 49.5708
| -1.9183
| 3
| 4
| 23
| 65.19
|
OC1=C2OCC(CC2=NS1)NC=O
|
O=CNC1COc2c(nsc2O)C1
| false
|
CCCC1CCC2C(C)CCC2C1
|
c1snc2c1OCCC2
| 200.219
| 45.9655
| -0.1018
| 5
| 2
| 21
| 71.45
|
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