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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C2CCN(C2)C1C1=CSN=C1
|
OC1C2CCN(C2)C1c1cnsc1
| false
|
CC1C2CCC(C2)C1C1CCCC1
|
c1nscc1C1CC2CCN1C2
| 196.275
| 50.5418
| 0.8806
| 4
| 1
| 25
| 36.36
|
OCCOCC1(O)CCCS1(=O)=O
|
O=S1(=O)CCCC1(O)COCCO
| false
|
CCCCCC1(C)CCCC1(C)C
|
O=S1(=O)CCCC1
| 210.251
| 45.8754
| -1.1075
| 5
| 2
| 27
| 83.83
|
N=C(N=CN1CC1)N1SC=CC1=O
|
N=C(N=CN1CC1)n1sccc1=O
| false
|
CC1CCCC1C(C)CCC1CC1
|
N=C(N=CN1CC1)n1sccc1=O
| 196.235
| 51.7687
| 0.03657
| 4
| 1
| 21
| 61.22
|
C=CC12CS(=O)(=O)C(=O)C1C=NO2
|
C=CC12CS(=O)(=O)C(=O)C1C=NO2
| true
|
CCC12CCCC1C(C)C(C)(C)C2
|
O=C1C2C=NOC2CS1(=O)=O
| 201.203
| 44.7888
| -0.5016
| 5
| 0
| 20
| 72.8
|
CC1C(=O)C2CC1(NC(=S)N2)C#C
|
C#CC12CC(NC(=S)N1)C(=O)C2C
| false
|
CCC12CC(C)CC(C1)C(C)C2C
|
O=C1CC2CC1NC(=S)N2
| 194.259
| 53.0094
| -0.1864
| 2
| 2
| 23
| 41.13
|
CCC1C(C)NC(=S)NC(=C)C1C
|
C=C1NC(=S)NC(C)C(CC)C1C
| false
|
CCC1C(C)CC(C)CC(C)C1C
|
C=C1CCCNC(=S)N1
| 198.335
| 60.4164
| 2.0286
| 1
| 2
| 31
| 24.06
|
CCC12NC(=S)NCC1(O)CC2=O
|
CCC12NC(=S)NCC1(O)CC2=O
| true
|
CCC12CC(C)CCC1(C)CC2C
|
O=C1CC2CNC(=S)NC12
| 200.263
| 51.3322
| -0.6832
| 3
| 3
| 25
| 61.36
|
CS(=O)(=O)ON=CC12CC(C1)C=C2
|
CS(=O)(=O)ON=CC12C=CC(C1)C2
| false
|
CC(C)(C)CCCC12CCC(C1)C2
|
C1=CC2CC1C2
| 201.247
| 48.7178
| 0.9146
| 4
| 0
| 24
| 55.73
|
CC(NC(=S)NO)C1=C(C)SC=C1
|
Cc1sccc1C(C)NC(=S)NO
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1ccsc1
| 216.331
| 58.1269
| 1.97082
| 3
| 3
| 25
| 44.29
|
CN(C(CC1(C)CC1)C=C)C(N)=S
|
C=CC(CC1(C)CC1)N(C)C(N)=S
| false
|
CCC(CC1(C)CC1)C(C)C(C)C
|
C1CC1
| 198.335
| 60.4914
| 1.9066
| 1
| 1
| 31
| 29.26
|
CC1NC2C(C=NOS2(=O)=O)C1N
|
CC1NC2C(C=NOS2(=O)=O)C1N
| true
|
CC1CC2C(CCCC2(C)C)C1C
|
O=S1(=O)ON=CC2CCNC21
| 205.239
| 46.3479
| -1.4065
| 6
| 2
| 24
| 93.78
|
C=CC1C2CC3=C(C=NS3)N=CN12
|
C=CC1C2Cc3sncc3N=CN12
| false
|
CCC1C2CCC3CCCC3CC12
|
C1=Nc2cnsc2CC2CN12
| 191.259
| 53.582
| 1.5978
| 4
| 0
| 22
| 28.26
|
OS(=O)(=O)C=CC1NN(C=N)C=C1
|
N=CN1C=CC(C=CS(=O)(=O)O)N1
| false
|
CCC1CCC(CCC(C)(C)C)C1
|
C1=CNNC1
| 203.223
| 47.375
| -0.30253
| 4
| 3
| 22
| 93.49
|
C=NN=C1SC=CN1C(=O)C1CO1
|
C=NN=c1sccn1C(=O)C1CO1
| false
|
CCCC1CCCC1C(C)C1CC1
|
N=c1sccn1C(=O)C1CO1
| 197.219
| 47.7875
| 0.1049
| 6
| 0
| 20
| 59.25
|
CCC1(OCCNS1(=O)=O)C=CC
|
CC=CC1(CC)OCCNS1(=O)=O
| false
|
CCCC1(CC)CCCCC1(C)C
|
O=S1(=O)COCCN1
| 205.279
| 50.7105
| 0.6184
| 3
| 1
| 28
| 55.4
|
CN1C=C(SC1=N)C=CC=C(C)C
|
CC(C)=CC=Cc1cn(C)c(=N)s1
| false
|
CC(C)CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 194.303
| 57.6097
| 2.54547
| 3
| 1
| 27
| 28.78
|
CNC(C#CC#CC)S(=O)(=O)CO
|
CC#CC#CC(NC)S(=O)(=O)CO
| false
|
CCCCCC(CC)C(C)(C)CC
| 201.247
| 50.0793
| -1.0768
| 4
| 2
| 24
| 66.4
|
|
NC1C2C3=CC1(C=C3)C1=NSC=C21
|
NC1C2C3=CC1(C=C3)c1nscc12
| false
|
CC1C2C3CCC1(C3)C1CCCC21
|
C1=CC23C=C1C(C2)c1csnc13
| 188.255
| 51.7314
| 1.3152
| 3
| 1
| 21
| 38.91
|
CC1NC1C1=CC=C(S1)C=CNN
|
CC1NC1c1ccc(C=CNN)s1
| false
|
CCCCC1CCC(C2CC2C)C1
|
c1csc(C2CN2)c1
| 195.291
| 56.0148
| 1.2149
| 4
| 3
| 26
| 59.99
|
COC1=NSC(N)=C1OC(=C)C=C
|
C=CC(=C)Oc1c(OC)nsc1N
| false
|
CCC(C)CC1C(C)CCC1CC
|
c1cnsc1
| 198.247
| 53.0434
| 1.8124
| 5
| 1
| 23
| 57.37
|
CCC1=C(Cl)C(=NC)N(N)C(=O)O1
|
CCc1oc(=O)n(N)c(=NC)c1Cl
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
N=c1ccoc(=O)[nH]1
| 203.629
| 48.9934
| -0.0986
| 5
| 1
| 23
| 73.52
|
CON(C1(CC1)C(C)=O)S(N)(=O)=O
|
CON(C1(C(C)=O)CC1)S(N)(=O)=O
| false
|
CCC(C(C)(C)C)C1(C(C)C)CC1
|
C1CC1
| 208.239
| 44.6012
| -0.8251
| 4
| 1
| 25
| 89.7
|
CC1CC2C=CCN2S(=O)(=O)CO1
|
CC1CC2C=CCN2S(=O)(=O)CO1
| true
|
CC1CCC(C)(C)C2CCCC2C1
|
O=S1(=O)COCCC2C=CCN21
| 203.263
| 48.5848
| 0.3229
| 3
| 0
| 26
| 46.61
|
CCC1C(C(C#C)S(C)(=O)=O)N1C
|
C#CC(C1C(CC)N1C)S(C)(=O)=O
| false
|
CCC1C(C)C1C(CC)C(C)(C)C
|
C1CN1
| 201.291
| 53.0948
| 0.1254
| 3
| 0
| 28
| 37.15
|
O=CC12C=CCC11CNS(=O)(=O)N21
|
O=CC12C=CCC13CNS(=O)(=O)N23
| false
|
CCC12CCCC13CCC(C)(C)C23
|
O=S1(=O)NCC23CC=CC2N31
| 200.219
| 44.0445
| -1.2136
| 3
| 1
| 21
| 66.25
|
CC1C=CN(OC11COC1)C(N)=S
|
CC1C=CN(C(N)=S)OC12COC2
| false
|
CC(C)C1CCC(C)C2(CCC2)C1
|
C1=CNOC2(C1)COC2
| 200.263
| 51.5634
| 0.396
| 3
| 1
| 25
| 47.72
|
CN1C2=C(CC1(C)CO)SC(=N)N2
|
CN1c2[nH]c(=N)sc2CC1(C)CO
| false
|
CCC1(C)CC2CC(C)CC2C1C
|
N=c1[nH]c2c(s1)CCN2
| 199.279
| 52.1222
| 0.29897
| 4
| 3
| 26
| 63.11
|
CON=CNC(=CC)C1=NC=CS1
|
CC=C(NC=NOC)c1nccs1
| false
|
CCCCCC(CC)C1CCCC1
|
c1cscn1
| 197.263
| 54.4017
| 1.6832
| 4
| 1
| 24
| 46.51
|
C=CS(=O)(=O)C1=CNC(=N)C2NC12
|
C=CS(=O)(=O)C1=CNC(=N)C2NC12
| true
|
CCC(C)(C)C1CCC(C)C2CC21
|
N=C1NC=CC2NC12
| 199.235
| 48.7739
| -0.69303
| 4
| 3
| 22
| 91.96
|
CN1CC2CC2C1(C)C1=CSN=C1
|
CN1CC2CC2C1(C)c1cnsc1
| false
|
CC1CC2CC2C1(C)C1CCCC1
|
c1nscc1C1NCC2CC21
| 194.303
| 53.693
| 1.9398
| 3
| 0
| 27
| 16.13
|
NCCC#CC=CCC1=NSC=N1
|
NCCC#CC=CCc1ncsn1
| false
|
CCCCCCCCC1CCCC1
|
c1ncsn1
| 193.275
| 54.2004
| 0.989
| 4
| 1
| 24
| 51.8
|
C1OC2=C(C=NS2)C11COC=CC1
|
C1=COCC2(C1)COc1sncc12
| false
|
C1CCC2(CC1)CCC1CCCC12
|
C1=COCC2(C1)COc1sncc12
| 195.243
| 48.996
| 1.7073
| 4
| 0
| 22
| 31.35
|
CC12CC(=O)C1C(C=O)S(=O)(=O)N2
|
CC12CC(=O)C1C(C=O)S(=O)(=O)N2
| true
|
CCC1C2C(C)CC2(C)CC1(C)C
|
O=C1CC2NS(=O)(=O)CC12
| 203.219
| 43.4265
| -1.1654
| 4
| 1
| 22
| 80.31
|
COCC(=C)CC=NOS(C)(=O)=O
|
C=C(CC=NOS(C)(=O)=O)COC
| false
|
CCCC(C)CCCCC(C)(C)C
| 207.251
| 50.0538
| 0.5411
| 5
| 0
| 26
| 64.96
|
|
NC(=S)N1CC2(CC=O)CC2C=N1
|
NC(=S)N1CC2(CC=O)CC2C=N1
| true
|
CCCC12CC(C(C)C)CCC1C2
|
C1=NNCC2CC12
| 197.263
| 53.2044
| 0.1267
| 3
| 1
| 24
| 58.69
|
OC1C2CC2CNNC(=O)S1(=O)=O
|
O=C1NNCC2CC2C(O)S1(=O)=O
| false
|
CC1CCCC2CC2C(C)C1(C)C
|
O=C1NNCC2CC2CS1(=O)=O
| 206.223
| 43.058
| -1.4165
| 5
| 3
| 23
| 95.5
|
CC1C2CC(CS1(=O)=O)N1CCC21
|
CC1C2CC(CS1(=O)=O)N1CCC21
| true
|
CC1C2CC(CC1(C)C)C1CCC12
|
O=S1(=O)CC2CC(C1)N1CCC21
| 201.291
| 50.2548
| 0.2661
| 3
| 0
| 28
| 37.38
|
COC1=C(SC2=C1N=C(N)S2)C=O
|
COc1c(C=O)sc2sc(N)nc12
| false
|
CCC1CC2CC(C)CC2C1CC
|
c1cc2ncsc2s1
| 214.271
| 53.8489
| 1.7611
| 6
| 1
| 19
| 65.21
|
CC1C(CC(C)=COS1(=O)=O)C=O
|
CC1=COS(=O)(=O)C(C)C(C=O)C1
| false
|
CCC1CC(C)CCC(C)(C)C1C
|
O=S1(=O)CCCC=CO1
| 204.247
| 47.3948
| 0.8439
| 4
| 0
| 25
| 60.44
|
O=C1CC2=C(N=CS2)C(=CO1)C#C
|
C#CC1=COC(=O)Cc2scnc21
| false
|
CCC1CCC(C)CC2CCCC12
|
O=C1Cc2scnc2C=CO1
| 191.211
| 48.72
| 1.2165
| 4
| 0
| 18
| 39.19
|
N=CN1C(=S)NCC2CC=CC=C12
|
N=CN1C(=S)NCC2CC=CC=C21
| false
|
CCC1C(C)CCC2CCCCC21
|
S=C1NCC2CC=CC=C2N1
| 193.275
| 56.5534
| 1.24357
| 2
| 2
| 24
| 39.12
|
CC(C)C#CS(=O)(=O)C1CC1C=C
|
C=CC1CC1S(=O)(=O)C#CC(C)C
| false
|
CCC1CC1C(C)(C)CCC(C)C
|
C1CC1
| 198.287
| 53.6258
| 1.5926
| 2
| 0
| 27
| 34.14
|
CNC(C)C#CC1=C(Cl)C=C(C)O1
|
CNC(C)C#Cc1oc(C)cc1Cl
| false
|
CCC(C)CCC1CC(C)CC1C
|
c1ccoc1
| 197.665
| 53.8547
| 2.20082
| 2
| 1
| 25
| 25.17
|
CC1C(C2CN2)C2N1C(=S)NC2=O
|
CC1C(C2CN2)C2C(=O)NC(=S)N12
| false
|
CC1CC(C)C2C1C(C)C2C1CC1
|
O=C1NC(=S)N2CC(C3CN3)C12
| 197.263
| 51.1104
| -0.9382
| 3
| 2
| 24
| 54.28
|
CCC1=NC=C(N)C2=C1NC(=S)N2
|
CCc1ncc(N)c2[nH]c(=S)[nH]c12
| false
|
CCC1CCC(C)C2CC(C)CC12
|
S=c1[nH]c2ccncc2[nH]1
| 194.263
| 55.0688
| 1.76509
| 3
| 3
| 23
| 70.49
|
NC(=N)C=C1CNC(=S)N2CCC12
|
N=C(N)C=C1CNC(=S)N2CCC12
| false
|
CC(C)CC1CCC(C)C2CCC12
|
C=C1CNC(=S)N2CCC12
| 196.279
| 55.7088
| -0.18883
| 2
| 3
| 25
| 65.14
|
CC1=C(SN=C1)C1=NC(CN)=CS1
|
Cc1cnsc1-c1nc(CN)cs1
| false
|
CCC1CCC(C2CCCC2C)C1
|
c1cc(-c2nccs2)sn1
| 211.315
| 55.8504
| 2.03372
| 5
| 1
| 22
| 51.8
|
OCC1(CC1)S(=O)(=O)C1=NNCC1
|
O=S(=O)(C1=NNCC1)C1(CO)CC1
| false
|
CCC1(C(C)(C)C2CCCC2)CC1
|
O=S(=O)(C1=NNCC1)C1CC1
| 204.251
| 48.0253
| -0.7671
| 5
| 2
| 25
| 78.76
|
CN1C=C(CC1C(O)=O)S(C)(=O)=O
|
CN1C=C(S(C)(=O)=O)CC1C(=O)O
| false
|
CC(C)C1CC(C(C)(C)C)CC1C
|
C1=CNCC1
| 205.235
| 46.7306
| -0.3389
| 4
| 1
| 24
| 74.68
|
CC(O)(C=C)C1CCN1S(N)(=O)=O
|
C=CC(C)(O)C1CCN1S(N)(=O)=O
| false
|
CCC(C)(C)C1CCC1C(C)(C)C
|
C1CNC1
| 206.267
| 49.039
| -0.7988
| 3
| 2
| 27
| 83.63
|
CC1=C(O)N=CN1N=CS(O)(=O)=O
|
Cc1c(O)ncn1N=CS(=O)(=O)O
| false
|
CC1CCC(CCC(C)(C)C)C1C
|
c1c[nH]cn1
| 205.195
| 44.0674
| -0.42368
| 6
| 2
| 20
| 104.78
|
CC(=C(C#C)C#N)C1=NC(N)=NS1
|
C#CC(C#N)=C(C)c1nc(N)ns1
| false
|
CCC(CC)C(C)C1CCC(C)C1
|
c1ncsn1
| 190.231
| 51.3614
| 1.05058
| 5
| 1
| 19
| 75.59
|
O=C1SN2CCC3=C(C=CS3)C2=C1
|
O=c1cc2n(s1)CCc1sccc1-2
| false
|
CC1CC2CCC3CCCC3C2C1
|
O=c1cc2n(s1)CCc1sccc1-2
| 209.295
| 55.596
| 2.1944
| 4
| 0
| 20
| 22
|
COC=CC1NC(=S)N2OCCC12
|
COC=CC1NC(=S)N2OCCC12
| true
|
CCCCC1CC(C)C2CCCC12
|
S=C1NCC2CCON12
| 200.263
| 51.8667
| 0.4091
| 3
| 1
| 25
| 33.73
|
CC1=CCCC2CCC12S(O)(=O)=O
|
CC1=CCCC2CCC12S(=O)(=O)O
| false
|
CC1CCCC2CCC12C(C)(C)C
|
C1=CC2CCC2CC1
| 202.275
| 49.9946
| 1.7631
| 2
| 1
| 27
| 54.37
|
OC1CS(=O)(=O)N(O)C11CC1C=C
|
C=CC1CC12C(O)CS(=O)(=O)N2O
| false
|
CCC1CC12C(C)CC(C)(C)C2C
|
O=S1(=O)CCC2(CC2)N1
| 205.235
| 44.4541
| -0.6734
| 4
| 2
| 24
| 77.84
|
CN1CCC1C1=CS(=O)(=O)N=C1C
|
CC1=NS(=O)(=O)C=C1C1CCN1C
| false
|
CC1CCC1C1CC(C)(C)CC1C
|
O=S1(=O)C=C(C2CCN2)C=N1
| 200.263
| 51.1468
| 0.3787
| 3
| 0
| 25
| 49.74
|
O=CC1C=CCC1C1CNC(=S)N1
|
O=CC1C=CCC1C1CNC(=S)N1
| true
|
CCC1CCCC1C1CCC(C)C1
|
S=C1NCC(C2CC=CC2)N1
| 196.275
| 54.3254
| 0.2239
| 2
| 2
| 25
| 41.13
|
CC1=C(C=C(N)N1)C1=C(C)N=NS1
|
Cc1nnsc1-c1cc(N)[nH]c1C
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
c1cc(-c2cnns2)c[nH]1
| 194.263
| 53.5821
| 1.73224
| 4
| 2
| 23
| 67.59
|
CCOC(CC1=NNSC1=O)OC
|
CCOC(Cc1n[nH]sc1=O)OC
| false
|
CCCC(CC)CC1CCCC1C
|
O=c1cn[nH]s1
| 204.251
| 48.8617
| 0.3829
| 5
| 1
| 25
| 64.21
|
CC=C1N=CNCCON1C(N)=S
|
CC=C1N=CNCCON1C(N)=S
| true
|
CCC1CCCCCCC1C(C)C
|
C=C1N=CNCCON1
| 200.267
| 54.8281
| -0.0436
| 4
| 2
| 25
| 62.88
|
CC12CN(CC1O2)NC(=S)NC=C
|
C=CNC(=S)NN1CC2OC2(C)C1
| false
|
CCCC(C)CC1CC2CC2(C)C1
|
C1NCC2OC12
| 199.279
| 53.9174
| -0.0179
| 3
| 2
| 26
| 39.83
|
OCC1C2C(O)CC2C(O)S1(=O)=O
|
O=S1(=O)C(O)C2CC(O)C2C1CO
| false
|
CCC1C2C(C)CC2C(C)C1(C)C
|
O=S1(=O)CC2CCC2C1
| 208.235
| 43.4042
| -1.9089
| 5
| 3
| 25
| 94.83
|
CN(C1=CC=CS1)C1=NC(O)=CS1
|
CN(c1cccs1)c1nc(O)cs1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
c1csc(Nc2nccs2)c1
| 212.299
| 56.1608
| 2.6781
| 5
| 1
| 21
| 36.36
|
CCS(=O)(=O)C(=O)C1C(C)CN1C
|
CCS(=O)(=O)C(=O)C1C(C)CN1C
| true
|
CCC(C)(C)C(C)C1C(C)CC1C
|
C1CNC1
| 205.279
| 50.0498
| -0.1022
| 4
| 0
| 28
| 54.45
|
CC=CC(=C)C1(C)CC1S(C)(=O)=O
|
C=C(C=CC)C1(C)CC1S(C)(=O)=O
| false
|
CCCC(C)C1(C)CC1C(C)(C)C
|
C1CC1
| 200.303
| 55.3098
| 1.9419
| 2
| 0
| 29
| 34.14
|
CON=C1NS(=O)(=O)C(C)(C)C1=O
|
CON=C1NS(=O)(=O)C(C)(C)C1=O
| true
|
CCCC1CC(C)(C)C(C)(C)C1C
|
N=C1NS(=O)(=O)CC1=O
| 206.223
| 45.5855
| -0.773
| 5
| 1
| 23
| 84.83
|
C=CCN1N=CC=C1C1=NSC=N1
|
C=CCn1nccc1-c1ncsn1
| false
|
CCCC1CCCC1C1CCCC1
|
c1cc(-c2ncsn2)[nH]n1
| 192.247
| 51.327
| 1.5876
| 5
| 0
| 21
| 43.6
|
CC(=O)N1CC2=CNC=C2S1(=O)=O
|
CC(=O)N1Cc2c[nH]cc2S1(=O)=O
| false
|
CC(C)C1CC2CCCC2C1(C)C
|
O=S1(=O)NCc2c[nH]cc21
| 200.219
| 44.2025
| 0.0655
| 3
| 1
| 21
| 70.24
|
CNC1=C(C=CCC1O)S(O)(=O)=O
|
CNC1=C(S(=O)(=O)O)C=CCC1O
| false
|
CCC1C(C)CCCC1C(C)(C)C
|
C1=CCCC=C1
| 205.235
| 47.3981
| -0.374
| 4
| 3
| 24
| 86.63
|
CC1=NN=C2C(CCOS2(=O)=O)=N1
|
Cc1nnc2c(n1)CCOS2(=O)=O
| false
|
CC1CCC2C(CCCC2(C)C)C1
|
O=S1(=O)OCCc2ncnnc21
| 201.207
| 41.4058
| -0.55858
| 6
| 0
| 20
| 82.04
|
ON1CC2C(C=CNC1=S)N2C=N
|
N=CN1C2C=CNC(=S)N(O)CC21
| false
|
CCC1C2CCCC(C)C(C)CC12
|
S=C1NC=CC2NC2CN1
| 198.251
| 51.5649
| -0.26073
| 3
| 3
| 23
| 62.36
|
CC1CNC2CC(C=C2C)S1(=O)=O
|
CC1=CC2CC1NCC(C)S2(=O)=O
| false
|
CC1CC2CC1CCC(C)C2(C)C
|
O=S1(=O)CCNC2C=CC1C2
| 201.291
| 52.3345
| 0.4801
| 3
| 1
| 28
| 46.17
|
OCC1=NN2C(C1)=CSC2=NC=O
|
O=CN=c1scc2n1N=C(CO)C2
| false
|
CCCC1CCC2CC(CC)CC12
|
N=c1scc2n1N=CC2
| 197.219
| 47.5588
| -0.6408
| 5
| 1
| 20
| 66.95
|
OC1C2CC(=C)C(ON=C2)S1(=O)=O
|
C=C1CC2C=NOC1S(=O)(=O)C2O
| false
|
CC1CC2CCCC1C(C)(C)C2C
|
C=C1CC2C=NOC1S(=O)(=O)C2
| 203.219
| 45.5386
| -0.3622
| 5
| 1
| 22
| 75.96
|
CCC1=CC(N)=C(CNCC#C)S1
|
C#CCNCc1sc(CC)cc1N
| false
|
CCCCCC1CC(CC)CC1C
|
c1ccsc1
| 194.303
| 58.6491
| 1.6155
| 3
| 2
| 27
| 38.05
|
NC1CC(OC2=CSC=C2O)C=C1
|
NC1C=CC(Oc2cscc2O)C1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C1=CC(Oc2ccsc2)CC1
| 197.259
| 52.1322
| 1.4883
| 4
| 2
| 24
| 55.48
|
CC1C2C3C2S(=O)(=O)CC1NC3=O
|
CC1C2CS(=O)(=O)C3C(C(=O)N2)C13
| false
|
CC1CC2CC(C)(C)C3C1C3C2C
|
O=C1NC2CC3C1C3S(=O)(=O)C2
| 201.247
| 45.6495
| -0.8361
| 3
| 1
| 24
| 63.24
|
O=CC1=CNNC(=S)NCC11CC1
|
O=CC1=CNNC(=S)NCC12CC2
| false
|
CCC1CCCC(C)CCC12CC2
|
S=C1NCC2(C=CNN1)CC2
| 197.263
| 52.6861
| -0.1683
| 3
| 3
| 24
| 53.16
|
NC(=S)N1CC2(O)CCC(O)C2O1
|
NC(=S)N1CC2(O)CCC(O)C2O1
| true
|
CC(C)C1CC2C(C)CCC2(C)C1
|
C1CC2CNOC2C1
| 204.251
| 48.555
| -1.2684
| 4
| 3
| 25
| 78.95
|
NCC1(CC2=C(O1)C(=N)SN2)C#C
|
C#CC1(CN)Cc2[nH]sc(=N)c2O1
| false
|
CCC1(CC)CC2CCC(C)C2C1
|
N=c1s[nH]c2c1OCC2
| 195.247
| 49.4748
| -0.17873
| 4
| 3
| 22
| 74.89
|
CN1CC23C=CC4C(ON2C1=S)C34
|
CN1CC23C=CC4C(ON2C1=S)C43
| false
|
CC1CC23CCC4C(CC2C1C)C43
|
S=C1NCC23C=CC4C(ON12)C43
| 194.259
| 50.791
| 0.3871
| 2
| 0
| 23
| 15.71
|
COCC1CC(=O)N=C2SC=CN12
|
COCC1CC(=O)N=C2SC=CN21
| false
|
CCCC1CC(C)CC2CCCC12
|
O=C1CCN2C=CSC2=N1
| 198.247
| 51.293
| 0.8077
| 4
| 0
| 23
| 41.9
|
CC(C)=CCN(N)C(=S)N(O)C=C
|
C=CN(O)C(=S)N(N)CC=C(C)C
| false
|
CCC(C)C(C)C(C)CCC(C)C
| 201.295
| 56.7449
| 1.2479
| 3
| 2
| 28
| 52.73
|
|
CC12C(O)C1OS(=O)(=O)C2(C)C=O
|
CC12C(O)C1OS(=O)(=O)C2(C)C=O
| true
|
CCC1(C)C(C)(C)CC2C(C)C21C
|
O=S1(=O)CC2CC2O1
| 206.219
| 42.3756
| -0.9466
| 5
| 1
| 23
| 80.67
|
CN(C)C1=NSC=C1CC#CC#C
|
C#CC#CCc1csnc1N(C)C
| false
|
CCCCCC1CCCC1C(C)C
|
c1cnsc1
| 190.271
| 56.754
| 1.3882
| 3
| 0
| 23
| 16.13
|
CC(N(C)C(=S)NN=C)C(=C)C=O
|
C=NNC(=S)N(C)C(C)C(=C)C=O
| false
|
CCCC(C)C(C)C(C)C(C)CC
| 199.279
| 57.7117
| 0.5519
| 3
| 1
| 26
| 44.7
|
|
CN1C=NS(=O)(=O)C1=CC1CC1O
|
CN1C=NS(=O)(=O)C1=CC1CC1O
| true
|
CC1CC1CC1C(C)CCC1(C)C
|
O=S1(=O)N=CNC1=CC1CC1
| 202.235
| 47.3716
| -0.4879
| 4
| 1
| 23
| 69.97
|
CNC1C(CCOCS1(=O)=O)OC
|
CNC1C(OC)CCOCS1(=O)=O
| false
|
CCC1CCCCC(C)(C)C1CC
|
O=S1(=O)CCCCOC1
| 209.267
| 48.0005
| -0.6605
| 5
| 1
| 28
| 64.63
|
CC(C)S(=O)(=O)C1=NOC(O1)C=C
|
C=CC1ON=C(S(=O)(=O)C(C)C)O1
| false
|
CCC1CCC(C(C)(C)C(C)C)C1
|
C1=NOCO1
| 205.235
| 47.6458
| 0.6395
| 5
| 0
| 24
| 64.96
|
CN=C1CN(C)C(=S)N1CC(C)C
|
CN=C1CN(C)C(=S)N1CC(C)C
| true
|
CCC1CC(C)C(C)C1CC(C)C
|
N=C1CNC(=S)N1
| 199.323
| 60.131
| 1.203
| 2
| 0
| 30
| 18.84
|
CC1=CN=C(S1)C1=NCCC(=N)N1
|
Cc1cnc(C2=NCCC(=N)N2)s1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
N=C1CCN=C(c2nccs2)N1
| 194.263
| 53.7344
| 1.16869
| 4
| 2
| 23
| 61.13
|
O=S1(=O)CNC2C=CC3CCC3C12
|
O=S1(=O)CNC2C=CC3CCC3C21
| false
|
CC1(C)CCC2CCC3CCC3C21
|
O=S1(=O)CNC2C=CC3CCC3C21
| 199.275
| 49.8525
| 0.2951
| 3
| 1
| 26
| 46.17
|
CC(NC(C)C1=CN=NS1)C(O)=O
|
CC(NC(C)c1cnns1)C(=O)O
| false
|
CC(C)C(C)CC(C)C1CCCC1
|
c1csnn1
| 201.251
| 48.5575
| 0.6618
| 5
| 2
| 24
| 75.11
|
CC(C=C)N(C)S(=O)(=O)N1CCC1
|
C=CC(C)N(C)S(=O)(=O)N1CCC1
| false
|
CCC(C)C(C)C(C)(C)C1CCC1
|
C1CNC1
| 204.295
| 52.5318
| 0.4432
| 2
| 0
| 29
| 40.62
|
CC1=CC2=C(C=CC1O)C(Cl)=CN2
|
CC1=Cc2[nH]cc(Cl)c2C=CC1O
| false
|
CC1CCC2C(C)CCC2CC1C
|
C1=Cc2cc[nH]c2C=CC1
| 195.649
| 54.4945
| 2.4591
| 1
| 2
| 23
| 36.02
|
CN1CC(C)(C#C)N(C=C)S1(=O)=O
|
C#CC1(C)CN(C)S(=O)(=O)N1C=C
| false
|
CCC1C(C)(CC)CC(C)C1(C)C
|
O=S1(=O)NCCN1
| 200.263
| 50.8238
| 0.014
| 2
| 0
| 25
| 40.62
|
CC1CC2C(C(C=O)S2(=O)=O)C1C
|
CC1CC2C(C1C)C(C=O)S2(=O)=O
| false
|
CCC1C2C(C)C(C)CC2C1(C)C
|
O=S1(=O)CC2CCCC21
| 202.275
| 48.9948
| 0.643
| 3
| 0
| 27
| 51.21
|
ONS(=O)(=O)C1=CC2C3CC1NC23
|
O=S(=O)(NO)C1=CC2C3CC1NC23
| false
|
CCC(C)(C)C1CC2C3CC1CC32
|
C1=CC2C3CC1NC23
| 202.235
| 44.2337
| -0.831
| 4
| 3
| 23
| 78.43
|
ON(CS(=O)(=O)C(C=C)C#C)C=N
|
C#CC(C=C)S(=O)(=O)CN(O)C=N
| false
|
CCC(C)CC(C)(C)C(CC)CC
| 202.235
| 49.014
| -0.15523
| 4
| 2
| 23
| 81.46
|
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