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=NSN2CC(C)(O)CNN=C12
|
CC1=NSN2CC(C)(O)CNN=C12
| true
|
CC1CCC2CC(C)(C)CCCC12
|
C1=NSN2CCCNN=C12
| 200.267
| 53.4675
| -0.0062
| 6
| 2
| 25
| 60.22
|
OC1C2NC2CC2=C(SN=N2)C1O
|
OC1c2snnc2CC2NC2C1O
| false
|
CC1C(C)C2CC2CC2CCCC21
|
C1CC2NC2Cc2nnsc21
| 199.235
| 45.2913
| -1.1711
| 6
| 3
| 22
| 88.18
|
CCC(CN)ON(C)C(=S)NN=C
|
C=NNC(=S)N(C)OC(CC)CN
| false
|
CCCC(C)C(C)CC(CC)CC
| 204.299
| 57.2641
| 0.0772
| 4
| 2
| 29
| 62.88
|
|
CC(=CCC=C)C1=NNS(=O)(=O)C1
|
C=CCC=C(C)C1=NNS(=O)(=O)C1
| false
|
CCCCC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=NN1
| 200.263
| 52.9285
| 0.7978
| 3
| 1
| 25
| 58.53
|
OCCC1=C(C=NS1)C(C=C)C=O
|
C=CC(C=O)c1cnsc1CCO
| false
|
CCCC1CCCC1C(CC)CC
|
c1cnsc1
| 197.259
| 51.9058
| 1.1464
| 4
| 1
| 24
| 50.19
|
CCC(=C)CC=CCC1=CSC=N1
|
C=C(CC)CC=CCc1cscn1
| false
|
CCC(C)CCCCC1CCCC1
|
c1cscn1
| 193.315
| 59.006
| 3.5981
| 2
| 0
| 28
| 12.89
|
CC1CON=CC(=CS1(=O)=O)C#C
|
C#CC1=CS(=O)(=O)C(C)CON=C1
| false
|
CCC1CCCCC(C)C(C)(C)C1
|
O=S1(=O)C=CC=NOCC1
| 199.231
| 49.7418
| 0.3228
| 4
| 0
| 22
| 55.73
|
CC1CC(N)S(=O)(=O)N(C)N=C1C
|
CC1=NN(C)S(=O)(=O)C(N)CC1C
| false
|
CC1CC(C)C(C)(C)C(C)CC1C
|
O=S1(=O)CCCC=NN1
| 205.283
| 51.5482
| -0.0515
| 4
| 1
| 28
| 75.76
|
CNC(=O)C1=C(O)C(=CS1)N(C)C
|
CNC(=O)c1scc(N(C)C)c1O
| false
|
CCC(C)C1CCC(C(C)C)C1C
|
c1ccsc1
| 200.263
| 53.701
| 0.8793
| 4
| 2
| 25
| 52.57
|
CCC(=CN=CNO)S(=O)(=O)C=O
|
CCC(=CN=CNO)S(=O)(=O)C=O
| true
|
CCCCCC(CC)C(C)(C)CC
| 206.223
| 47.4585
| -0.1501
| 5
| 2
| 23
| 95.83
|
|
COC(=C)C1=COS(=O)(=O)C2OC12
|
C=C(OC)C1=COS(=O)(=O)C2OC12
| false
|
CCC(C)C1CCC(C)(C)C2CC12
|
O=S1(=O)OC=CC2OC21
| 204.203
| 42.8978
| 0.1153
| 5
| 0
| 21
| 65.13
|
CC(O)COCC(C)CNC(N)=S
|
CC(O)COCC(C)CNC(N)=S
| true
|
CC(C)CCCC(C)CCC(C)C
| 206.311
| 56.4519
| -0.1469
| 3
| 3
| 31
| 67.51
|
|
CNN1CCC(C)S(=O)(=O)NC1=N
|
CNN1CCC(C)S(=O)(=O)NC1=N
| true
|
CCC1CCC(C)C(C)(C)CC1C
|
N=C1NCCCS(=O)(=O)N1
| 206.271
| 49.6269
| -0.93083
| 4
| 3
| 27
| 85.29
|
CC(C)=C(C=C)C1=NSC=C1C#N
|
C=CC(=C(C)C)c1nscc1C#N
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cnsc1
| 190.271
| 55.294
| 2.99418
| 3
| 0
| 23
| 36.68
|
CC(O)CC1=C(SC=C1)C(=O)CO
|
CC(O)Cc1ccsc1C(=O)CO
| false
|
CCC(C)C1CCCC1CC(C)C
|
c1ccsc1
| 200.259
| 51.1201
| 0.8464
| 4
| 2
| 25
| 57.53
|
OCC(=C)C(OC1=NSN=N1)C#C
|
C#CC(Oc1nnsn1)C(=C)CO
| false
|
CCC(C)C(CC)CC1CCCC1
|
c1nnsn1
| 197.219
| 47.1788
| -0.1378
| 6
| 1
| 20
| 68.13
|
CNC1=NC(CCC(=C)C=O)=NS1
|
C=C(C=O)CCc1nsc(NC)n1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ncsn1
| 197.263
| 52.9807
| 1.2675
| 5
| 1
| 24
| 54.88
|
CNC(=O)C1NC(=S)N(O)C2CC12
|
CNC(=O)C1NC(=S)N(O)C2CC12
| true
|
CCC(C)C1CC(C)C(C)C2CC12
|
S=C1NCC2CC2N1
| 201.251
| 49.1089
| -0.9312
| 3
| 3
| 24
| 64.6
|
CC1C2=NN=C(S2)C=CC#CC1=C
|
C=C1C#CC=Cc2nnc(s2)C1C
| false
|
CC1CCCCC2CCC(C2)C1C
|
C=C1C#CC=Cc2nnc(s2)C1
| 188.255
| 54.274
| 2.228
| 3
| 0
| 21
| 25.78
|
CC(C)(CO)NS(=O)(=O)N(N)C=C
|
C=CN(N)S(=O)(=O)NC(C)(C)CO
| false
|
CCC(C)C(C)(C)CC(C)(C)CC
| 209.271
| 49.4437
| -1.0891
| 4
| 3
| 28
| 95.66
|
|
CC1NCC1(O)C1=CC(Cl)=C(C)N1
|
Cc1[nH]c(C2(O)CNC2C)cc1Cl
| false
|
CC1CC(C2(C)CCC2C)CC1C
|
c1c[nH]c(C2CNC2)c1
| 200.669
| 51.9012
| 1.15582
| 2
| 3
| 26
| 48.05
|
ON1C(C=O)C2CN2C=CS1(=O)=O
|
O=CC1C2CN2C=CS(=O)(=O)N1O
| false
|
CCC1C2CC2CCC(C)(C)C1C
|
O=S1(=O)C=CN2CC2CN1
| 204.207
| 42.0313
| -1.2561
| 5
| 1
| 21
| 77.69
|
CC1=NSC2=C1C=CN(O2)C(N)=S
|
Cc1nsc2c1C=CN(C(N)=S)O2
| false
|
CC(C)C1CCC2C(C)CCC2C1
|
C1=Cc2cnsc2ON1
| 213.287
| 55.1374
| 1.27522
| 4
| 1
| 20
| 51.38
|
OS(=O)(=O)CCC=CC1CCC1=O
|
O=C1CCC1C=CCCS(=O)(=O)O
| false
|
CC1CCC1CCCCC(C)(C)C
|
O=C1CCC1
| 204.247
| 47.9036
| 0.7996
| 3
| 1
| 25
| 71.44
|
CC1NC2C1C(C)=CC1=C2C=CS1
|
CC1=Cc2sccc2C2NC(C)C12
| false
|
CC1CC2CCCC2C2CC(C)C12
|
C1=CC2CNC2c2ccsc21
| 191.299
| 56.7987
| 2.814
| 2
| 1
| 26
| 12.03
|
CCC(C=O)=CC(=C)S(=O)(=O)C#N
|
C=C(C=C(C=O)CC)S(=O)(=O)C#N
| false
|
CCC(CC)CC(C)C(C)(C)CC
| 199.231
| 48.1108
| 0.93128
| 4
| 0
| 22
| 75
|
|
NC1=C(N)C2=C(S1)C(O)COC=C2
|
Nc1sc2c(c1N)C=COCC2O
| false
|
CC1CC2C(C)CCCCC2C1C
|
C1=Cc2ccsc2CCO1
| 198.247
| 53.0896
| 0.9468
| 5
| 3
| 23
| 81.5
|
CC=NNC=CC(=O)C1=CC=CS1
|
CC=NNC=CC(=O)c1cccs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1ccsc1
| 194.259
| 55.0912
| 2.0398
| 4
| 1
| 23
| 41.46
|
OC1C=CC2=C1C1=C(C2)C(Cl)=CS1
|
OC1C=CC2=C1c1scc(Cl)c1C2
| false
|
CC1CCC2C1CC1CCC(C)C12
|
C1=CC2=C(C1)c1sccc1C2
| 210.685
| 55.0998
| 2.6419
| 2
| 1
| 20
| 20.23
|
OC12C3CC1C1(O)C(O3)C2S1(=O)=O
|
O=S1(=O)C2C3OC4CC(C42O)C31O
| false
|
CC12C3CC4C1C(C)(C)C4(C)C2C3
|
O=S1(=O)C2C3CC4OC2C1C43
| 204.203
| 39.3754
| -1.996
| 5
| 2
| 21
| 83.83
|
OCC1(CO1)C1CC2=NSN=C2C1
|
OCC1(C2Cc3nsnc3C2)CO1
| false
|
CCC1(C2CC3CCCC3C2)CC1
|
C1c2nsnc2CC1C1CO1
| 198.247
| 46.5758
| 0.0142
| 5
| 1
| 23
| 58.54
|
CCC1=CN(O)C2=C1C(=N)N(N)S2
|
CCc1cn(O)c2sn(N)c(=N)c12
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
N=c1[nH]sc2[nH]ccc12
| 198.251
| 50.3726
| 0.49727
| 6
| 3
| 23
| 79.96
|
CCC1NC(=S)NC(C)C1(C)C#N
|
CCC1NC(=S)NC(C)C1(C)C#N
| true
|
CCC1CC(C)CC(C)C1(C)CC
|
S=C1NCCCN1
| 197.307
| 56.1304
| 1.16108
| 2
| 2
| 28
| 47.85
|
NC1=C2COC(=O)CCOC(S2)=C1
|
Nc1cc2sc1COC(=O)CCO2
| false
|
CC1CCCC2CC(C)C(CC1)C2
|
O=C1CCOc2ccc(s2)CO1
| 199.231
| 48.6394
| 1.156
| 5
| 1
| 22
| 61.55
|
OC(C#CC=NN=C)C1=CSN=N1
|
C=NN=CC#CC(O)c1csnn1
| false
|
CCCCCCC(C)C1CCCC1
|
c1csnn1
| 194.219
| 50.6858
| 0.2613
| 6
| 1
| 19
| 70.73
|
CCNC12CC(NS(=O)(=O)C1)C2N
|
CCNC12CC(NS(=O)(=O)C1)C2N
| true
|
CCCC12CC(CC(C)(C)C1)C2C
|
O=S1(=O)CC2CC(C2)N1
| 205.283
| 49.7106
| -1.6327
| 4
| 3
| 28
| 84.22
|
CCN(NC=CC#N)S(=O)(=O)CC
|
CCN(NC=CC#N)S(=O)(=O)CC
| true
|
CCCCCC(CC)C(C)(C)CC
| 203.267
| 49.7295
| 0.19988
| 4
| 1
| 26
| 73.2
|
|
COC=CC1(O)CC1CNC(N)=S
|
COC=CC1(O)CC1CNC(N)=S
| true
|
CCCCC1(C)CC1CCC(C)C
|
C1CC1
| 202.279
| 53.9939
| -0.2693
| 3
| 3
| 27
| 67.51
|
NN1C2=NCC=CC2C=CS1(=O)=O
|
NN1C2=NCC=CC2C=CS1(=O)=O
| true
|
CC1C2CCCCC2CCC1(C)C
|
O=S1(=O)C=CC2C=CCN=C2N1
| 199.235
| 49.0182
| -0.3963
| 4
| 1
| 22
| 75.76
|
CC1=C2CNS(=O)(=O)C2C(=C1)C#C
|
C#CC1=CC(C)=C2CNS(=O)(=O)C12
| false
|
CCC1CC(C)C2CCC(C)(C)C12
|
O=S1(=O)NCC2=CC=CC21
| 195.243
| 50.3265
| 0.1777
| 2
| 1
| 22
| 46.17
|
COC(C)(C(C)C)C1=C(C)SN=N1
|
COC(C)(c1nnsc1C)C(C)C
| false
|
CCC(C)(C(C)C)C1CCCC1C
|
c1csnn1
| 200.307
| 53.845
| 2.36412
| 4
| 0
| 29
| 35.01
|
NC1=CSN=C1C1OC(=C)CC=C1
|
C=C1CC=CC(c2nscc2N)O1
| false
|
CC1CCCC(C2CCCC2C)C1
|
C=C1CC=CC(c2ccsn2)O1
| 194.259
| 53.2494
| 2.2566
| 4
| 1
| 23
| 48.14
|
C1CC1C1=CC2=C(SN=N2)N=CN1
|
C1=Nc2snnc2C=C(C2CC2)N1
| false
|
C1CC2CCCC(C3CC3)CC2C1
|
C1=Nc2snnc2C=C(C2CC2)N1
| 192.247
| 51.8977
| 1.552
| 5
| 1
| 21
| 50.17
|
CC(O)(C1CN1)C1=CC=CS1(=O)=O
|
CC(O)(C1=CC=CS1(=O)=O)C1CN1
| false
|
CC1(C)CCCC1C(C)(C)C1CC1
|
O=S1(=O)C=CC=C1CC1CN1
| 201.247
| 48.5573
| -0.4648
| 4
| 2
| 24
| 76.31
|
NCC1(CN)OS(=O)(=O)CC2NC12
|
NCC1(CN)OS(=O)(=O)CC2NC21
| false
|
CCC1(CC)CC(C)(C)CC2CC21
|
O=S1(=O)CC2NC2CO1
| 207.255
| 46.4233
| -2.657
| 6
| 3
| 26
| 117.35
|
CNCC1C2CN1CC1=C2N=NS1
|
CNCC1C2CN1Cc1snnc12
| false
|
CCCC1C2CC3CCCC3C1C2
|
C1c2snnc2C2CN1C2
| 196.279
| 50.7747
| 0.0389
| 5
| 1
| 25
| 41.05
|
NC(=S)NCC(CC1CO1)=CC#N
|
N#CC=C(CNC(N)=S)CC1CO1
| false
|
CCCC(CCC(C)C)CC1CC1
|
C1CO1
| 197.263
| 52.8411
| 0.05848
| 3
| 2
| 24
| 74.37
|
CC1(CC2CC2)C2CC1S(=O)(=O)N2
|
CC1(CC2CC2)C2CC1S(=O)(=O)N2
| true
|
CC1(C)CC2CC1C2(C)CC1CC1
|
O=S1(=O)NC2CC1C2CC1CC1
| 201.291
| 49.6965
| 0.8667
| 2
| 1
| 28
| 46.17
|
CS(=O)(=O)C(=O)C(=C)CC(=O)CO
|
C=C(CC(=O)CO)C(=O)S(C)(=O)=O
| false
|
CCC(C)CC(C)C(C)C(C)(C)C
| 206.219
| 45.7006
| -0.9347
| 5
| 1
| 23
| 88.51
|
|
NC1=C2CNN=C2OC2=C1SC=C2
|
NC1=C2CNN=C2Oc2ccsc21
| false
|
CC1C2CCCC2CC2CCCC21
|
C1=C2CNN=C2Oc2ccsc21
| 193.231
| 51.4921
| 0.727
| 5
| 2
| 20
| 59.64
|
NC(=S)NC1C2CC(OC12)C1CO1
|
NC(=S)NC1C2CC(C3CO3)OC21
| false
|
CC(C)CC1C2CC(C3CC3)CC12
|
C1C2CC(C3CO3)OC12
| 200.263
| 50.2171
| -0.6257
| 3
| 2
| 25
| 59.81
|
NN=C1CN2C=C(Cl)C(C#C)=C2O1
|
C#Cc1c(Cl)cn2c1OC(=NN)C2
| false
|
CCC1CC2CC(C)C(CC)C2C1
|
N=C1Cn2cccc2O1
| 195.609
| 49.6274
| 0.7874
| 4
| 1
| 19
| 52.54
|
O=C1NC2=C(NCCNC3CC23)S1
|
O=c1[nH]c2c(s1)NCCNC1CC21
| false
|
CC1CC2CCCCC3CC3C2C1
|
O=c1[nH]c2c(s1)NCCNC1CC21
| 197.263
| 52.5781
| 0.3074
| 4
| 3
| 24
| 56.92
|
CC(=O)NC1(CC=CC1)S(C)(=O)=O
|
CC(=O)NC1(S(C)(=O)=O)CC=CC1
| false
|
CC(C)CC1(C(C)(C)C)CCCC1
|
C1=CCCC1
| 203.263
| 49.7655
| 0.2134
| 3
| 1
| 26
| 63.24
|
CC1(C)CC2=C(NC=C2)NC(=S)N1
|
CC1(C)Cc2cc[nH]c2NC(=S)N1
| false
|
CC1CC2CCCC2CC(C)(C)C1
|
S=C1NCCc2cc[nH]c2N1
| 195.291
| 57.9321
| 1.6358
| 1
| 3
| 26
| 39.85
|
OC12CC3NS(=O)(=O)NC(C1)C3C2
|
O=S1(=O)NC2CC3(O)CC(N1)C2C3
| false
|
CC1(C)CC2CC3(C)CC(C1)C2C3
|
O=S1(=O)NC2CC3CC(N1)C2C3
| 204.251
| 45.058
| -1.294
| 3
| 3
| 25
| 78.43
|
CC1CC(=CC2=C1C=C(C)S2)C#C
|
C#CC1=Cc2sc(C)cc2C(C)C1
| false
|
CCC1CC(C)C2CC(C)CC2C1
|
C1=Cc2sccc2CC1
| 188.295
| 58.898
| 3.58032
| 1
| 0
| 25
| 0
|
CCC1(COS(=O)(=O)C1)C#CC=O
|
CCC1(C#CC=O)COS(=O)(=O)C1
| false
|
CCCCC1(CC)CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 202.231
| 46.3028
| -0.0549
| 4
| 0
| 23
| 60.44
|
CN1CC(CCS1(=O)=O)=CCC#C
|
C#CCC=C1CCS(=O)(=O)N(C)C1
| false
|
CCCCC1CCC(C)(C)C(C)C1
|
C=C1CCS(=O)(=O)NC1
| 199.275
| 52.5668
| 0.6014
| 2
| 0
| 26
| 37.38
|
CCC(C)(OC)C1=C2CNC2=CS1
|
CCC(C)(OC)c1scc2c1CN2
| false
|
CCC(C)(CC)C1CCC2CCC21
|
c1scc2c1CN2
| 197.303
| 56.2977
| 2.9452
| 3
| 1
| 28
| 21.26
|
CCOC12CC1C1=NSC(=O)N1O2
|
CCOC12CC1c1nsc(=O)n1O2
| false
|
CCCC12CC3C(C)CCC3C1C2
|
O=c1snc2n1OC1CC21
| 200.219
| 44.669
| -0.0329
| 6
| 0
| 21
| 53.35
|
CCC1CC=C(C1C)C1=NN=CS1
|
CCC1CC=C(c2nncs2)C1C
| false
|
CCC1CCC(C2CCCC2)C1C
|
C1=C(c2nncs2)CCC1
| 194.303
| 55.448
| 2.9875
| 3
| 0
| 27
| 25.78
|
CS(=O)(=O)OCCC1CC1OC=O
|
CS(=O)(=O)OCCC1CC1OC=O
| true
|
CCCC1CC1CCCC(C)(C)C
|
C1CC1
| 208.235
| 44.4568
| -0.0858
| 5
| 0
| 25
| 69.67
|
OCC1CC=C(C=C)S(=O)(=O)C1=C
|
C=CC1=CCC(CO)C(=C)S1(=O)=O
| false
|
CCC1CCC(CC)C(C)(C)C1C
|
C=C1CCC=CS1(=O)=O
| 200.259
| 51.5326
| 0.997
| 3
| 1
| 25
| 54.37
|
CC#CCC#CC(C)=NNC(N)=S
|
CC#CCC#CC(C)=NNC(N)=S
| true
|
CCCCCCC(C)CCC(C)C
| 193.275
| 58.8731
| 0.6123
| 2
| 2
| 24
| 50.41
|
|
CN=C1NNC(C=C)(C#C)S1(=O)=O
|
C#CC1(C=C)NNC(=NC)S1(=O)=O
| false
|
CCC1CCC(CC)(CC)C1(C)C
|
N=C1NNCS1(=O)=O
| 199.235
| 50.3112
| -0.9897
| 4
| 2
| 22
| 70.56
|
CCCC1=CNC(=S)N(C)C1C#N
|
CCCC1=CNC(=S)N(C)C1C#N
| true
|
CCCC1CCC(C)C(C)C1CC
|
S=C1NC=CCN1
| 195.291
| 55.8887
| 1.38248
| 2
| 1
| 26
| 39.06
|
CCC1=CCC2=C1NC(S2)=NNC
|
CCC1=CCc2sc(=NNC)[nH]c21
| false
|
CCCC1CC2CCC(CC)C2C1
|
N=c1[nH]c2c(s1)CC=C2
| 195.291
| 55.2644
| 1.4608
| 3
| 2
| 26
| 40.18
|
ONC1=NC(CCC#C)=CC=C1Cl
|
C#CCCc1ccc(Cl)c(NO)n1
| false
|
CCCCC1CCC(C)C(CC)C1
|
c1ccncc1
| 196.637
| 51.8102
| 2.1019
| 3
| 2
| 22
| 45.15
|
CC1=C(OC(N)=O)OC2=C1SC=N2
|
Cc1c(OC(N)=O)oc2ncsc12
| false
|
CC(C)CC1CC2CCCC2C1C
|
c1cc2scnc2o1
| 198.203
| 46.8344
| 1.65522
| 5
| 1
| 19
| 78.35
|
CNC(C(=C)CO)C1=NSN=C1N
|
C=C(CO)C(NC)c1nsnc1N
| false
|
CCC(C)C(CC)C1CCCC1C
|
c1cnsn1
| 200.267
| 52.3479
| -0.0707
| 6
| 3
| 25
| 84.06
|
CC(C)=COC1C(=O)COS1(=O)=O
|
CC(C)=COC1C(=O)COS1(=O)=O
| true
|
CC(C)CCC1C(C)CCC1(C)C
|
O=C1COS(=O)(=O)C1
| 206.219
| 44.1828
| 0.1819
| 5
| 0
| 23
| 69.67
|
OCC1=C(OC=C)SC(C=NO)=N1
|
C=COc1sc(C=NO)nc1CO
| false
|
CCCC1CC(CC)C(CCC)C1
|
c1cscn1
| 200.219
| 48.2423
| 0.9658
| 6
| 2
| 21
| 74.94
|
CC1NCC1(N)C1C=CNS1(=O)=O
|
CC1NCC1(N)C1C=CNS1(=O)=O
| true
|
CC1CCC1(C)C1CCCC1(C)C
|
O=S1(=O)NC=CC1C1CNC1
| 203.267
| 49.3666
| -1.5091
| 4
| 3
| 26
| 84.22
|
CN1C(C=O)C2C(=O)CC1S2(=O)=O
|
CN1C(C=O)C2C(=O)CC1S2(=O)=O
| true
|
CCC1C(C)C2CC(C)C1C2(C)C
|
O=C1CC2NCC1S2(=O)=O
| 203.219
| 43.7348
| -1.4184
| 5
| 0
| 22
| 71.52
|
CC1=C(NC(=O)S1)C=CC#CC=O
|
Cc1sc(=O)[nH]c1C=CC#CC=O
| false
|
CCCCCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 193.227
| 52.5507
| 0.96032
| 3
| 1
| 20
| 49.93
|
CC(O)CNC1=C2SC=CC2=CN1
|
CC(O)CNc1[nH]cc2ccsc12
| false
|
CC(C)CCC1CCC2CCCC21
|
c1cc2c[nH]cc2s1
| 196.275
| 56.3462
| 2.0221
| 3
| 3
| 25
| 48.05
|
COCON1C(C)C=NN(C)C1=S
|
COCON1C(=S)N(C)N=CC1C
| false
|
CCCCC1C(C)CCC(C)C1C
|
S=C1NCC=NN1
| 203.267
| 53.115
| 0.4285
| 4
| 0
| 26
| 37.3
|
C=C(C1CN1)N1CC(=O)ONC1=S
|
C=C(C1CN1)N1CC(=O)ONC1=S
| true
|
CC1CCC(C)C(C(C)C2CC2)C1
|
C=C(C1CN1)N1CC(=O)ONC1=S
| 199.235
| 49.4624
| -0.8798
| 4
| 2
| 22
| 63.51
|
OC1C(CC1(O)C=C)C1=CN=NS1
|
C=CC1(O)CC(c2cnns2)C1O
| false
|
CCC1(C)CC(C2CCCC2)C1C
|
c1nnsc1C1CCC1
| 198.247
| 48.4206
| 0.3034
| 5
| 2
| 23
| 66.24
|
OCC1CC(O)C(O1)C1=CSC=N1
|
OCC1CC(O)C(c2cscn2)O1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
c1nc(C2CCCO2)cs1
| 201.247
| 47.4376
| 0.3263
| 5
| 2
| 24
| 62.58
|
CC=CC1=NN(C)C(=S)N(C)C1C
|
CC=CC1=NN(C)C(=S)N(C)C1C
| true
|
CCCC1CC(C)C(C)C(C)C1C
|
S=C1NCC=NN1
| 197.307
| 59.835
| 1.4691
| 2
| 0
| 28
| 18.84
|
OC12C=CC3CNS(=O)(=O)C1CC23
|
O=S1(=O)NCC2C=CC3(O)C2CC31
| false
|
CC1(C)CCC2CCC3(C)C2CC13
|
O=S1(=O)NCC2C=CC3C2CC31
| 201.247
| 46.3973
| -0.775
| 3
| 2
| 24
| 66.4
|
OCC12CNC(=S)N1C=CCC2=C
|
C=C1CC=CN2C(=S)NCC12CO
| false
|
CCC12CCC(C)C1CCCC2C
|
C=C1CC=CN2C(=S)NCC12
| 196.275
| 55.1535
| 0.3812
| 2
| 2
| 25
| 35.5
|
CN1CCC11CCC2=C1SNC2=O
|
CN1CCC12CCc1c2s[nH]c1=O
| false
|
CC1CCC2C1CCC21CCC1C
|
O=c1[nH]sc2c1CCC21CCN1
| 196.275
| 52.1857
| 0.9134
| 3
| 1
| 25
| 36.1
|
OC12C3OC(CC3S1(=O)=O)C2C#N
|
N#CC1C2CC3C(O2)C1(O)S3(=O)=O
| false
|
CCC1C2CC3C(C2)C1(C)C3(C)C
|
O=S1(=O)C2CC3CC1C2O3
| 201.203
| 40.0386
| -1.21712
| 5
| 1
| 20
| 87.39
|
CC1=NC(=O)C(=CCN)S(=O)(=O)O1
|
CC1=NC(=O)C(=CCN)S(=O)(=O)O1
| true
|
CCCC1C(C)CC(C)CC1(C)C
|
C=C1C(=O)N=COS1(=O)=O
| 204.207
| 45.2582
| -0.866
| 5
| 1
| 21
| 98.82
|
NC1=C(C=CS1)C(=C)C1=NON=N1
|
C=C(c1nnon1)c1ccsc1N
| false
|
CC1CCCC1C(C)C1CCCC1
|
C=C(c1ccsc1)c1nnon1
| 194.219
| 48.9604
| 1.1698
| 6
| 1
| 19
| 77.83
|
CC1C2N1C(=S)NNC=C2C=NO
|
CC1C2C(C=NO)=CNNC(=S)N12
| false
|
CCCC1CCCC(C)C2C(C)C12
|
S=C1NNC=CC2CN12
| 198.251
| 52.3199
| -0.2043
| 4
| 3
| 23
| 59.66
|
C=CON1C=CC2=C1C(=CS2)C#C
|
C#Cc1csc2ccn(OC=C)c12
| false
|
CCCC1CCC2CCC(CC)C12
|
c1cc2sccc2[nH]1
| 189.239
| 54.527
| 2.2562
| 3
| 0
| 20
| 14.16
|
CC(C)N=C1OC=C2N1SN=C2C
|
Cc1nsn2c(=NC(C)C)occ12
| false
|
CC(C)CC1CCC2C(C)CCC12
|
N=c1occ2cnsn12
| 197.263
| 50.771
| 1.60632
| 5
| 0
| 24
| 42.8
|
COC1=C(C)CCCON1C(N)=S
|
COC1=C(C)CCCON1C(N)=S
| true
|
CCC1C(C)CCCCC1C(C)C
|
C1=CNOCCC1
| 202.279
| 53.5194
| 1.1353
| 3
| 1
| 27
| 47.72
|
CC(CN)CC1=C(SC(N)=N1)C=C
|
C=Cc1sc(N)nc1CC(C)CN
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1cscn1
| 197.307
| 58.5398
| 1.5056
| 4
| 2
| 28
| 64.93
|
CC1N2CC3CC2CNC3S1(=O)=O
|
CC1N2CC3CC2CNC3S1(=O)=O
| true
|
CC1C2CC3CC2CCC3C1(C)C
|
O=S1(=O)CN2CC3CC2CNC31
| 202.279
| 48.7735
| -0.6194
| 4
| 1
| 27
| 49.41
|
CCNN=CN1C=CC2=NSC=C12
|
CCNN=Cn1ccc2nscc21
| false
|
CCCCCC1CCC2CCCC12
|
c1cc2nscc2[nH]1
| 194.263
| 55.1767
| 1.4987
| 5
| 1
| 23
| 42.21
|
O=S(=O)(CCNC1=CSC=C1)C#C
|
C#CS(=O)(=O)CCNc1ccsc1
| false
|
CCC(C)(C)CCCC1CCCC1
|
c1ccsc1
| 215.299
| 55.4285
| 1.1655
| 4
| 1
| 22
| 46.17
|
COC(=C)S(=O)(=O)C1=CNN=CN1
|
C=C(OC)S(=O)(=O)C1=CNN=CN1
| false
|
CCC(C)C(C)(C)C1CCCCC1
|
C1=CNN=CN1
| 203.223
| 47.9152
| -0.5462
| 6
| 2
| 22
| 79.79
|
CNC1C2CC1C(C)S(=O)(=O)CO2
|
CNC1C2CC1C(C)S(=O)(=O)CO2
| true
|
CCC1C2CCC(C)(C)C(C)C1C2
|
O=S1(=O)COC2CC(C2)C1
| 205.279
| 49.0765
| -0.2461
| 4
| 1
| 28
| 55.4
|
CC1=C(C=CC(O)C#C)C(N)=NS1
|
C#CC(O)C=Cc1c(N)nsc1C
| false
|
CCC(C)CCC1C(C)CCC1C
|
c1cnsc1
| 194.259
| 55.1372
| 1.04102
| 4
| 2
| 23
| 59.14
|
CCC1=COCC2=C(Cl)C(O)=CN12
|
CCC1=COCc2c(Cl)c(O)cn21
| false
|
CCC1CCCC2C(C)C(C)CC12
|
C1=Cn2cccc2CO1
| 199.637
| 50.4598
| 2.5857
| 3
| 1
| 23
| 34.39
|
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