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=S1(=O)OC2C1CCN1CC21C#N
|
N#CC12CN1CCC1C2OS1(=O)=O
| false
|
CCC12CC1CCC1C2CC1(C)C
|
O=S1(=O)OC2C3CN3CCC21
| 200.219
| 42.1148
| -0.93472
| 5
| 0
| 21
| 70.17
|
CC1=CC=C(Cl)C(=CC1=O)C(N)=N
|
Cc1ccc(Cl)c(C(=N)N)cc1=O
| false
|
CC(C)C1CC(C)C(C)CCC1C
|
O=c1cccccc1
| 196.637
| 53.4751
| 1.29269
| 2
| 2
| 22
| 66.94
|
CC1=C(NNC(=O)C=C)OC(=O)S1
|
C=CC(=O)NNc1oc(=O)sc1C
| false
|
CCC(C)CCC1CC(C)CC1C
|
O=c1occs1
| 200.219
| 49.5544
| 0.63882
| 5
| 2
| 21
| 71.34
|
NC1CC(=C)C2=C1C1=C(SC=C1)S2
|
C=C1CC(N)c2c1sc1sccc21
| false
|
CC1CC(C)C2C1CC1CCCC12
|
C=C1CCc2c1sc1sccc21
| 207.323
| 60.2814
| 3.3795
| 3
| 1
| 22
| 26.02
|
CC1=COC(CC#C)S(=O)(=O)C=C1
|
C#CCC1OC=C(C)C=CS1(=O)=O
| false
|
CCCC1CCC(C)CCC1(C)C
|
O=S1(=O)C=CC=COC1
| 198.243
| 50.1398
| 1.1983
| 3
| 0
| 23
| 43.37
|
NC1C2NCC3CONC(=S)NC123
|
NC1C2NCC3CONC(=S)NC312
| false
|
CC1CCCC2CCC3C(C)C23C1
|
S=C1NOCC2CNC3CC23N1
| 200.267
| 50.8085
| -1.9366
| 4
| 4
| 25
| 71.34
|
O=S1(=O)NCC2(COC2)N1N1CC1
|
O=S1(=O)NCC2(COC2)N1N1CC1
| true
|
CC1(C)CCC2(CCC2)C1C1CC1
|
O=S1(=O)NCC2(COC2)N1N1CC1
| 205.239
| 43.8845
| -1.864
| 4
| 1
| 24
| 61.65
|
COC1CC1C1CCON1C(N)=S
|
COC1CC1C1CCON1C(N)=S
| true
|
CCC1CC1C1CCCC1C(C)C
|
C1CC(C2CC2)NO1
| 202.279
| 51.8854
| 0.2708
| 3
| 1
| 27
| 47.72
|
CCC(=C(N)NC)S(=O)(=O)CC#N
|
CCC(=C(N)NC)S(=O)(=O)CC#N
| true
|
CCCC(C)(C)C(CC)C(C)CC
| 203.267
| 49.9639
| -0.31802
| 5
| 2
| 26
| 95.98
|
|
CC1C(NC(N)=S)C(C=C)N1C=N
|
C=CC1C(NC(N)=S)C(C)N1C=N
| false
|
CCC1C(C)C(CC(C)C)C1CC
|
C1CNC1
| 198.295
| 57.7788
| 0.05397
| 2
| 3
| 27
| 65.14
|
CC1=NC(=N)C(O)=C2CNC(=S)N12
|
Cc1nc(=N)c(O)c2n1C(=S)NC2
| false
|
CC1CC(C)C2C(C)CCC2C1C
|
N=c1cc2n(cn1)C(=S)NC2
| 196.235
| 49.3192
| -0.38721
| 5
| 3
| 21
| 73.93
|
CN1C(=S)N(N)C2C3NC3CC12C
|
CN1C(=S)N(N)C2C3NC3CC21C
| false
|
CC1C(C)C2C3CC3CC2(C)C1C
|
S=C1NC2CC3NC3C2N1
| 198.295
| 53.9091
| -0.7362
| 3
| 2
| 27
| 54.44
|
CC1CC2OC2C1(O)C1=NN=CS1
|
CC1CC2OC2C1(O)c1nncs1
| false
|
CC1CC2CC2C1(C)C1CCCC1
|
c1nnc(C2CCC3OC32)s1
| 198.247
| 46.2478
| 0.5329
| 5
| 1
| 23
| 58.54
|
CC1CS(=O)(=O)C(O)COCC1=C
|
C=C1COCC(O)S(=O)(=O)CC1C
| false
|
CC1CCCC(C)C(C)(C)CC1C
|
C=C1CCS(=O)(=O)CCOC1
| 206.263
| 48.9166
| -0.0579
| 4
| 1
| 27
| 63.6
|
CN(C)C1C2C1C1=C(SN=C1)C2O
|
CN(C)C1C2c3cnsc3C(O)C21
| false
|
CC(C)C1C2C(C)C3CCCC3C12
|
c1nsc2c1C1CC1C2
| 196.275
| 50.7798
| 0.8337
| 4
| 1
| 25
| 36.36
|
CC=CN(C=C)C(=N)C1=CN=NS1
|
C=CN(C=CC)C(=N)c1cnns1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1csnn1
| 194.263
| 53.5877
| 1.84257
| 4
| 1
| 23
| 52.87
|
CN(CC1=C(C=C)N=NS1)C(N)=O
|
C=Cc1nnsc1CN(C)C(N)=O
| false
|
CCC1CCCC1CC(C)C(C)C
|
c1csnn1
| 198.251
| 51.0504
| 0.6916
| 4
| 1
| 23
| 72.11
|
CC(C)C1(N)C=C(NS1(=O)=O)C=C
|
C=CC1=CC(N)(C(C)C)S(=O)(=O)N1
| false
|
CCC1CC(C)(C)C(C)(C(C)C)C1
|
O=S1(=O)CC=CN1
| 202.279
| 52.0919
| 0.3003
| 3
| 2
| 27
| 72.19
|
O=C1CCC=C2NC(=S)NNC2=C1
|
O=C1C=C2NNC(=S)NC2=CCC1
| false
|
CC1CCC2CC(C)CCCC2C1
|
O=C1C=C2NNC(=S)NC2=CCC1
| 195.247
| 52.4121
| 0.0994
| 3
| 3
| 22
| 53.16
|
C=C1CNC(=S)NS(=O)(=O)CC#C1
|
C=C1C#CCS(=O)(=O)NC(=S)NC1
| false
|
CC1CCCC(C)(C)CC(C)CC1
|
C=C1C#CCS(=O)(=O)NC(=S)NC1
| 216.287
| 54.4392
| -0.6465
| 3
| 2
| 21
| 58.2
|
C=C1C2CC(C(=O)C2)C2=CSN=C12
|
C=C1c2nscc2C2CC1CC2=O
| false
|
CC1CC2CC1C1CCCC1C2C
|
C=C1c2nscc2C2CC1CC2=O
| 191.255
| 51.62
| 2.2326
| 3
| 0
| 22
| 29.96
|
OCC(=C)CC1=CC(Cl)=CN1C=C
|
C=Cn1cc(Cl)cc1CC(=C)CO
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1cc[nH]c1
| 197.665
| 55.7588
| 2.333
| 2
| 1
| 25
| 25.16
|
CCC1NC2CNS(=O)(=O)C1C2=C
|
C=C1C2CNS(=O)(=O)C1C(CC)N2
| false
|
CCC1CC2CCC(C)(C)C1C2C
|
C=C1C2CNS(=O)(=O)C1CN2
| 202.279
| 50.8532
| -0.4054
| 3
| 2
| 27
| 58.2
|
CC1CNC2=C(SC(=N2)C#C)N1C
|
C#Cc1nc2c(s1)N(C)C(C)CN2
| false
|
CCC1CC2CCC(C)C(C)C2C1
|
c1nc2c(s1)NCCN2
| 193.275
| 56.4037
| 1.3746
| 4
| 1
| 24
| 28.16
|
COC1=NN2CC2C2=C1N=C(N)S2
|
COC1=NN2CC2c2sc(N)nc21
| false
|
CCC1CC2CC2C2CC(C)CC12
|
C1=NN2CC2c2scnc21
| 196.235
| 49.5194
| 0.4036
| 6
| 1
| 21
| 63.51
|
CNC1=CC(Cl)=C(CN)N1CC#C
|
C#CCn1c(NC)cc(Cl)c1CN
| false
|
CCCC1C(CC)CC(C)C1CC
|
c1cc[nH]c1
| 197.669
| 55.7131
| 1.2751
| 3
| 2
| 25
| 42.98
|
CC1=COCOC(=C)C2=C1SN=C2
|
C=C1OCOC=C(C)c2sncc21
| false
|
CC1CCCCC(C)C2CCCC12
|
C=C1OCOC=Cc2sncc21
| 195.243
| 51.836
| 2.4789
| 4
| 0
| 22
| 31.35
|
OCC1CCN2CCN=C2S1(=O)=O
|
O=S1(=O)C2=NCCN2CCC1CO
| false
|
CCC1CCC2CCCC2C1(C)C
|
O=S1(=O)CCCN2CCN=C21
| 204.251
| 48.2856
| -1.1626
| 5
| 1
| 25
| 69.97
|
NC1=NC(CCC(O)=O)=C(S1)C=C
|
C=Cc1sc(N)nc1CCC(=O)O
| false
|
CCC1CC(C)CC1CCC(C)C
|
c1cscn1
| 198.247
| 52.5742
| 1.3855
| 4
| 2
| 23
| 76.21
|
OC1C=CC2NNC(=S)NC2C1=O
|
O=C1C(O)C=CC2NNC(=S)NC12
| false
|
CC1CCC2CCC(C)C(C)C2C1
|
O=C1CC=CC2NNC(=S)NC12
| 199.235
| 49.7349
| -1.7943
| 4
| 4
| 22
| 73.39
|
CC1OC=CS(=O)(=O)C2CCNC12
|
CC1OC=CS(=O)(=O)C2CCNC12
| true
|
CC1CCCC(C)(C)C2CCCC12
|
O=S1(=O)C=COCC2NCCC21
| 203.263
| 48.8025
| 0.0216
| 4
| 1
| 26
| 55.4
|
O=C(CCC#C)C1CC2=NSC=C12
|
C#CCCC(=O)C1Cc2nscc21
| false
|
CCCCC(C)C1CC2CCCC21
|
c1snc2c1CC2
| 191.255
| 51.633
| 1.7653
| 3
| 0
| 22
| 29.96
|
NCC1CC(C1)N1C=C(Cl)C(Cl)=C1
|
NCC1CC(n2cc(Cl)c(Cl)c2)C1
| false
|
CCC1CC(C2CC(C)C(C)C2)C1
|
c1ccn(C2CCC2)c1
| 219.115
| 55.2674
| 2.7047
| 2
| 1
| 25
| 30.95
|
C=CCC1=CCS(=O)(=O)N1CC#N
|
C=CCC1=CCS(=O)(=O)N1CC#N
| true
|
CCCC1CCC(C)(C)C1CCC
|
O=S1(=O)CC=CN1
| 198.247
| 49.0028
| 0.61538
| 3
| 0
| 23
| 61.17
|
CC1CON2C1C(=CS2(=O)=O)C#N
|
CC1CON2C1C(C#N)=CS2(=O)=O
| false
|
CCC1CC(C)(C)C2CCC(C)C12
|
O=S1(=O)C=CC2CCON21
| 200.219
| 43.3588
| -0.01082
| 4
| 0
| 21
| 70.4
|
CC1N(C(N)=S)C(=O)C2(C)CC12C
|
CC1N(C(N)=S)C(=O)C2(C)CC12C
| true
|
CC(C)C1C(C)C2(C)CC2(C)C1C
|
O=C1NCC2CC12
| 198.291
| 53.9244
| 0.877
| 2
| 1
| 27
| 46.33
|
NCC(=C)C1=NN=CC(=N)C=C1Cl
|
C=C(CN)c1nncc(=N)cc1Cl
| false
|
CCC(C)C1CCCC(C)CC1C
|
N=c1cccnnc1
| 196.641
| 50.9851
| 0.58137
| 4
| 2
| 22
| 75.65
|
COC1=CC(O)C(C1)C1=CN=NS1
|
COC1=CC(O)C(c2cnns2)C1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
C1=CCC(c2cnns2)C1
| 198.247
| 48.3658
| 0.9166
| 5
| 1
| 23
| 55.24
|
CC(=NN)C(C)(OC=C)S(N)(=O)=O
|
C=COC(C)(C(C)=NN)S(N)(=O)=O
| false
|
CCCC(C)(C(C)CC)C(C)(C)C
| 207.255
| 50.0906
| -0.5142
| 5
| 2
| 26
| 107.77
|
|
CC1(CNS(=O)(=O)N(O1)C=C)C#C
|
C#CC1(C)CNS(=O)(=O)N(C=C)O1
| false
|
CCC1CC(C)(CC)CCC1(C)C
|
O=S1(=O)NCCON1
| 202.235
| 47.2815
| -0.3966
| 3
| 1
| 23
| 58.64
|
CN1C(=O)CC=C1C1=NSC(C)=N1
|
Cc1nc(C2=CCC(=O)N2C)ns1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=C1CC=C(c2ncsn2)N1
| 195.247
| 50.01
| 1.04952
| 4
| 0
| 22
| 46.09
|
O=S1(=O)OCC(CC2=NOC=N2)=C1
|
O=S1(=O)C=C(Cc2ncon2)CO1
| false
|
CC1(C)CCC(CC2CCCC2)C1
|
O=S1(=O)C=C(Cc2ncon2)CO1
| 202.191
| 40.9568
| -0.144
| 6
| 0
| 19
| 82.29
|
CC12CC(C=O)C(=O)S(=O)(=O)C1O2
|
CC12CC(C=O)C(=O)S(=O)(=O)C1O2
| true
|
CCC1CC2(C)CC2C(C)(C)C1C
|
O=C1CCC2OC2S1(=O)=O
| 204.203
| 41.3758
| -0.7384
| 5
| 0
| 21
| 80.81
|
O=CN1C2C3CCC(CC23)NC1=S
|
O=CN1C(=S)NC2CCC3C(C2)C31
| false
|
CCC1C(C)CC2CCC3C(C2)C13
|
S=C1NC2CCC3C(C2)C3N1
| 196.275
| 52.0437
| 0.5
| 2
| 1
| 25
| 32.34
|
CC(=O)CC1CN(C1)C(=S)NC=C
|
C=CNC(=S)N1CC(CC(C)=O)C1
| false
|
CCCC(C)C1CC(CC(C)C)C1
|
C1CNC1
| 198.291
| 56.2917
| 0.9153
| 2
| 1
| 27
| 32.34
|
CCC1C2OC(=O)N3C(=S)NCC123
|
CCC1C2OC(=O)N3C(=S)NCC123
| true
|
CCC1C2CC(C)C3C(C)CCC123
|
O=C1OC2CC23CNC(=S)N13
| 198.247
| 49.2207
| 0.4739
| 3
| 1
| 23
| 41.57
|
ClC1=CC(=N)N2CCC(C=O)C2=C1
|
N=c1cc(Cl)cc2n1CCC2C=O
| false
|
CCC1CCC2C(C)CC(C)CC12
|
N=c1cccc2n1CCC2
| 196.637
| 48.7187
| 1.30717
| 3
| 1
| 22
| 45.85
|
CC(N)C1NC(=S)N(N=C)C11CC1
|
C=NN1C(=S)NC(C(C)N)C12CC2
| false
|
CCC1C(C)CC(C(C)C)C12CC2
|
S=C1NCC2(CC2)N1
| 198.295
| 56.5241
| 0.0405
| 3
| 2
| 27
| 53.65
|
CC(CC1=CSC(C)=C1C)=CC=O
|
CC(=CC=O)Cc1csc(C)c1C
| false
|
CCCC(C)CC1CCC(C)C1C
|
c1ccsc1
| 194.299
| 57.318
| 3.05264
| 2
| 0
| 27
| 17.07
|
CCN(C(=N)C#C)S(=O)(=O)CCN
|
C#CC(=N)N(CC)S(=O)(=O)CCN
| false
|
CCCC(C)(C)C(CC)C(C)CC
| 203.267
| 51.7809
| -0.79273
| 4
| 2
| 26
| 87.25
|
|
CN1C(C(C)=O)C(CNC1=S)=NO
|
CC(=O)C1C(=NO)CNC(=S)N1C
| false
|
CCC1CCC(C)C(C)C1C(C)C
|
N=C1CNC(=S)NC1
| 201.251
| 52.0542
| -0.4059
| 4
| 2
| 24
| 64.93
|
NN(C(C=C)C#C)C(=O)S(O)(=O)=O
|
C#CC(C=C)N(N)C(=O)S(=O)(=O)O
| false
|
CCC(CC)C(C)C(C)C(C)(C)C
| 204.207
| 45.789
| -0.6423
| 4
| 2
| 21
| 100.7
|
|
CCN(CS(=O)(=O)NC1CC1)N=C
|
C=NN(CC)CS(=O)(=O)NC1CC1
| false
|
CCC(CC)CC(C)(C)CC1CC1
|
C1CC1
| 205.283
| 51.8735
| -0.0368
| 4
| 1
| 28
| 61.77
|
COS(=O)(=O)C1=C(N)C(CC1)C#N
|
COS(=O)(=O)C1=C(N)C(C#N)CC1
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
C1=CCCC1
| 202.235
| 45.4792
| 0.06648
| 5
| 1
| 23
| 93.18
|
COCC1=CC(=NS1)C1=CNN=C1
|
COCc1cc(-c2cn[nH]c2)ns1
| false
|
CCCC1CCC(C2CCCC2)C1
|
c1cc(-c2cn[nH]c2)ns1
| 195.247
| 50.4087
| 1.6796
| 4
| 1
| 22
| 50.8
|
CCC1CCC=NN(C1)S(C)(=O)=O
|
CCC1CCC=NN(S(C)(=O)=O)C1
| false
|
CCC1CCCCC(C(C)(C)C)C1
|
C1=NNCCCC1
| 204.295
| 53.0568
| 1.0538
| 3
| 0
| 29
| 49.74
|
COC(COCC1=CN=NS1)C=O
|
COC(C=O)COCc1cnns1
| false
|
CCC(CC)CCCC1CCCC1
|
c1csnn1
| 202.235
| 46.426
| 0.2686
| 6
| 0
| 23
| 61.31
|
NN=C1NC=C(Cl)C(CCC#C)=N1
|
C#CCCc1nc(=NN)[nH]cc1Cl
| false
|
CCCCC1CC(CC)CCC1C
|
N=c1nccc[nH]1
| 196.641
| 50.5021
| 0.4033
| 3
| 2
| 22
| 67.06
|
O=C1CNC1C1CNS(=O)(=O)NC1
|
O=C1CNC1C1CNS(=O)(=O)NC1
| true
|
CC1CCC1C1CCC(C)(C)CC1
|
O=C1CNC1C1CNS(=O)(=O)NC1
| 205.239
| 45.2129
| -2.4189
| 4
| 3
| 24
| 87.3
|
CCC1=C(SC(=O)N1)N=CNN=C
|
C=NNC=Nc1sc(=O)[nH]c1CC
| false
|
CCCCCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 198.251
| 55.1544
| 0.8638
| 4
| 2
| 23
| 69.61
|
CN=CNN1C=C(Cl)C=C1CC=C
|
C=CCc1cc(Cl)cn1NC=NC
| false
|
CCCCC1CC(C)CC1CCC
|
c1cc[nH]c1
| 197.669
| 57.1197
| 2.0716
| 2
| 1
| 25
| 29.32
|
NS(=O)(=O)C1NC1CC1=NC=CO1
|
NS(=O)(=O)C1NC1Cc1ncco1
| false
|
CC(C)(C)C1CC1CC1CCCC1
|
c1coc(CC2CN2)n1
| 203.223
| 44.0259
| -1.1965
| 5
| 2
| 22
| 108.13
|
NC(=S)N1CC=C2CC(=O)CC2=C1
|
NC(=S)N1C=C2CC(=O)CC2=CC1
| false
|
CC1CC2CCC(C(C)C)CC2C1
|
O=C1CC2=CCNC=C2C1
| 194.259
| 53.8984
| 0.7188
| 2
| 1
| 23
| 46.33
|
CCON1C(=O)C=CC(Cl)=C1C#C
|
C#Cc1c(Cl)ccc(=O)n1OCC
| false
|
CCCC1C(C)CCC(C)C1CC
|
O=c1cccc[nH]1
| 197.621
| 50.768
| 0.9315
| 3
| 0
| 21
| 31.23
|
CN1CCC(=O)OCC2=CSC=C12
|
CN1CCC(=O)OCc2cscc21
| false
|
CC1CCC(C)C2CCCC2CC1
|
O=C1CCNc2cscc2CO1
| 197.259
| 52.002
| 1.6312
| 4
| 0
| 24
| 29.54
|
CC1OC2=CSC(OC(=C)CO)=C12
|
C=C(CO)Oc1scc2c1C(C)O2
| false
|
CCC(C)CC1CCC2CC(C)C12
|
c1scc2c1CO2
| 198.243
| 50.2158
| 2.0863
| 4
| 1
| 23
| 38.69
|
CC1=CCS(=O)(=O)C=C(N)OC=C1
|
CC1=CCS(=O)(=O)C=C(N)OC=C1
| true
|
CC1CCCC(C)CC(C)(C)CC1
|
O=S1(=O)C=COC=CC=CC1
| 201.247
| 50.0392
| 0.649
| 4
| 1
| 24
| 69.39
|
N=CN1C(=O)C2(CN2)COS1(=O)=O
|
N=CN1C(=O)C2(CN2)COS1(=O)=O
| true
|
CCC1C(C)C2(CCC1(C)C)CC2
|
O=C1NS(=O)(=O)OCC12CN2
| 205.195
| 41.2352
| -1.96093
| 6
| 2
| 20
| 109.47
|
CC(O)CC(C)=NN=C1SC=CS1
|
CC(CC(C)O)=NN=c1sccs1
| false
|
CC(C)CC(C)CCC1CCCC1
|
N=c1sccs1
| 216.331
| 57.1658
| 1.8571
| 5
| 1
| 25
| 44.95
|
C#CC1=NSC(=C1)C1COC=NN1
|
C#Cc1cc(C2COC=NN2)sn1
| false
|
CCC1CCC(C2CCCCC2)C1
|
C1=NNC(c2ccns2)CO1
| 193.231
| 50.3697
| 0.7286
| 5
| 1
| 20
| 46.51
|
O=CCCC1=CCC=CNC(=S)N1
|
O=CCCC1=CCC=CNC(=S)N1
| true
|
CCCCC1CCCCCC(C)C1
|
S=C1NC=CCC=CN1
| 196.275
| 56.0074
| 1.2309
| 2
| 2
| 25
| 41.13
|
O=C1NN=C(S1)C1=C(CC=C1)C#C
|
C#CC1=C(c2n[nH]c(=O)s2)C=CC1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1[nH]nc(C2=CCC=C2)s1
| 190.227
| 52.2447
| 1.1781
| 3
| 1
| 19
| 45.75
|
O=C1CCC2=C3CS(=O)(=O)N3N=C12
|
O=C1CCc2c1nn1c2CS1(=O)=O
| false
|
CC1CCC2C1CC1C2CC1(C)C
|
O=C1CCc2c1nn1c2CS1(=O)=O
| 198.203
| 42.9003
| -0.2965
| 5
| 0
| 19
| 69.03
|
CC1(CNC2CC2O1)C1=CSC=C1
|
CC1(c2ccsc2)CNC2CC2O1
| false
|
CC1(C2CCCC2)CCC2CC2C1
|
c1cc(C2CNC3CC3O2)cs1
| 195.287
| 52.9517
| 1.724
| 3
| 1
| 26
| 21.26
|
CC1NCC1C1C(OS1(=O)=O)C=O
|
CC1NCC1C1C(C=O)OS1(=O)=O
| false
|
CCC1CC(C)(C)C1C1CCC1C
|
O=S1(=O)OCC1C1CNC1
| 205.235
| 44.5995
| -1.1096
| 5
| 1
| 24
| 72.47
|
CC(=N)N1C(=S)NOCC1(C)C=C
|
C=CC1(C)CONC(=S)N1C(C)=N
| false
|
CCC1(C)CCCC(C)C1C(C)C
|
S=C1NCCON1
| 199.279
| 55.5274
| 1.04997
| 3
| 2
| 26
| 48.35
|
CC=C(C)C1C2C=C(C)C1S2(=O)=O
|
CC=C(C)C1C2C=C(C)C1S2(=O)=O
| true
|
CCC(C)C1C2CC(C)C1C2(C)C
|
O=S1(=O)C2C=CC1C2
| 198.287
| 53.1738
| 1.6943
| 2
| 0
| 27
| 34.14
|
CN1CC(NC2=NC=C(O)S2)C1=O
|
CN1CC(Nc2ncc(O)s2)C1=O
| false
|
CC1CCC(CC2CC(C)C2C)C1
|
O=C1NCC1Nc1nccs1
| 199.235
| 48.8265
| 0.1012
| 5
| 2
| 22
| 65.46
|
NC1=NC(=CC(=O)NC1)S(O)(=O)=O
|
NC1=NC(S(=O)(=O)O)=CC(=O)NC1
| false
|
CC1CCC(C)CC(C(C)(C)C)C1
|
O=C1C=CN=CCN1
| 205.195
| 44.2637
| -1.7974
| 5
| 3
| 20
| 121.85
|
C=C1C2CNCC1C=CS(=O)(=O)O2
|
C=C1C2C=CS(=O)(=O)OC1CNC2
| false
|
CC1C2CCCC1CC(C)(C)CC2
|
C=C1C2C=CS(=O)(=O)OC1CNC2
| 201.247
| 48.4325
| 0.0043
| 4
| 1
| 24
| 55.4
|
O=C1NC=CC1C1C=NNS1(=O)=O
|
O=C1NC=CC1C1C=NNS1(=O)=O
| true
|
CC1CCCC1C1CCCC1(C)C
|
O=C1NC=CC1C1C=NNS1(=O)=O
| 201.207
| 45.1082
| -1.4665
| 4
| 2
| 20
| 87.63
|
CNC1C2C(O)C2OS(=O)(=O)C1N
|
CNC1C2C(O)C2OS(=O)(=O)C1N
| true
|
CCC1C2C(C)C2CC(C)(C)C1C
|
O=S1(=O)CCC2CC2O1
| 208.239
| 44.1127
| -2.4215
| 6
| 3
| 25
| 101.65
|
CC1(C)CC(O)(C1)C1=C(Cl)C=NO1
|
CC1(C)CC(O)(c2oncc2Cl)C1
| false
|
CC1CCCC1C1(C)CC(C)(C)C1
|
c1cc(C2CCC2)on1
| 201.653
| 48.4248
| 2.3356
| 3
| 1
| 25
| 46.26
|
O=S1(=O)NC2=C(OCCO1)N=CN2
|
O=S1(=O)Nc2[nH]cnc2OCCO1
| false
|
CC1(C)CCCCC2CCCC2C1
|
O=S1(=O)Nc2[nH]cnc2OCCO1
| 205.195
| 42.5772
| -0.5246
| 5
| 2
| 20
| 93.31
|
O=S1(=O)CNCC11CC2CCC2O1
|
O=S1(=O)CNCC12CC1CCC1O2
| false
|
CC1(C)CCCC12CC1CCC1C2
|
O=S1(=O)CNCC12CC1CCC1O2
| 203.263
| 46.7345
| -0.1429
| 4
| 1
| 26
| 55.4
|
CC#CC1CN1C(=O)S(=O)(=O)C=O
|
CC#CC1CN1C(=O)S(=O)(=O)C=O
| true
|
CCCC1CC1C(C)C(C)(C)CC
|
C1CN1
| 201.203
| 45.0103
| -0.5811
| 4
| 0
| 20
| 71.29
|
NC1=CC(Cl)=C(C=CCO)N1C=O
|
Nc1cc(Cl)c(C=CCO)n1C=O
| false
|
CCCCC1C(C)CC(C)C1CC
|
c1cc[nH]c1
| 200.625
| 52.1227
| 0.7675
| 4
| 2
| 22
| 68.25
|
OS(=O)(=O)C1CC2(CC2)CCCN1
|
O=S(=O)(O)C1CC2(CCCN1)CC2
| false
|
CC(C)(C)C1CCCCC2(CC2)C1
|
C1CNCCC2(C1)CC2
| 205.279
| 48.8573
| 0.754
| 3
| 2
| 28
| 66.4
|
CC1COC(=O)CNC2=NSC1=N2
|
CC1COC(=O)CNc2nsc1n2
| false
|
CC1CCC2CCC(C2)C(C)CC1
|
O=C1CNc2nsc(n2)CCO1
| 199.235
| 47.7727
| 0.6103
| 6
| 1
| 22
| 64.11
|
CCC(CC)C1=C(O)SC(C=O)=N1
|
CCC(CC)c1nc(C=O)sc1O
| false
|
CCC1CC(C)C(C(CC)CC)C1
|
c1cscn1
| 199.275
| 52.4893
| 2.5648
| 4
| 1
| 26
| 50.19
|
ON(C=N)C12CC1C=CNS2(=O)=O
|
N=CN(O)C12CC1C=CNS2(=O)=O
| false
|
CCC(C)C12CC1CCCC2(C)C
|
O=S1(=O)NC=CC2CC21
| 203.223
| 44.4427
| -0.55243
| 4
| 3
| 22
| 93.49
|
CS(=O)(=O)CN1C2CNC(C=O)C12
|
CS(=O)(=O)CN1C2CNC(C=O)C21
| false
|
CCC1CCC2C(CC(C)(C)C)C12
|
C1NCC2NC12
| 204.251
| 46.9805
| -1.788
| 5
| 1
| 25
| 66.25
|
OC1CCC11CC2=C(Cl)C=NN2N1
|
OC1CCC12Cc1c(Cl)cnn1N2
| false
|
CC1CCC2CC3(CCC3C)CC12
|
c1cc2n(n1)NC1(CCC1)C2
| 199.641
| 48.2735
| 0.5296
| 4
| 2
| 23
| 50.08
|
COC1=NSN=C1C1NC1(C)C=O
|
COc1nsnc1C1NC1(C)C=O
| false
|
CCC1CCCC1C1CC1(C)CC
|
c1nsnc1C1CN1
| 199.235
| 46.8067
| 0.1486
| 6
| 1
| 22
| 74.02
|
CCN1C(=O)SC=C1C(CO)=NO
|
CCn1c(C(CO)=NO)csc1=O
| false
|
CCC(CC)C1CCC(C)C1CC
|
O=c1[nH]ccs1
| 202.235
| 49.6623
| 0.1003
| 6
| 2
| 23
| 74.82
|
C=C1CC2NS(=O)(=O)C3OCC23C1
|
C=C1CC2NS(=O)(=O)C3OCC23C1
| true
|
CC1CC2CC(C)(C)C3CCC23C1
|
C=C1CC2NS(=O)(=O)C3OCC23C1
| 201.247
| 46.3905
| -0.0193
| 3
| 1
| 24
| 55.4
|
CC1NCCN(C2=CC=NS2)C1=N
|
CC1NCCN(c2ccns2)C1=N
| false
|
CC1CCCC(C2CCCC2)C1C
|
N=C1CNCCN1c1ccns1
| 196.279
| 54.6514
| 0.91847
| 4
| 2
| 25
| 52.01
|
O=S1(=O)CCC23COC(OC=C2)C13
|
O=S1(=O)CCC23C=COC(OC2)C31
| false
|
CC1(C)CCC23CCCC(CC2)C13
|
O=S1(=O)CCC23C=COC(OC2)C31
| 202.231
| 44.5898
| 0.0601
| 4
| 0
| 23
| 52.6
|
CCON=C1SNC(=C1)C(=O)OC
|
CCON=c1cc(C(=O)OC)[nH]s1
| false
|
CCCCC1CCC(C(C)CC)C1
|
N=c1cc[nH]s1
| 202.235
| 47.1982
| 0.715
| 5
| 1
| 23
| 63.68
|
CNC(=S)NC=C(OC)C1COC1
|
CNC(=S)NC=C(OC)C1COC1
| true
|
CCC(C)CCC(CC)C1CCC1
|
C1COC1
| 202.279
| 54.1944
| 0.2145
| 3
| 2
| 27
| 42.52
|
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