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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CC2=CSC(N)=C2O1
|
Nc1cc2csc(N)c2o1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2cscc2o1
| 154.194
| 42.9158
| 1.6587
| 4
| 2
| 16
| 65.18
|
OCCC12CN1C(=S)NC2
|
OCCC12CNC(=S)N1C2
| false
|
CCCC12CCC(C)C1C2
|
S=C1NCC2CN12
| 158.226
| 41.7405
| -0.6887
| 2
| 2
| 20
| 35.27
|
CC(C)NC1=C(N)N=CS1
|
CC(C)Nc1scnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 157.242
| 45.2851
| 1.5456
| 4
| 2
| 21
| 50.94
|
S=C1NCC2=C(CNC2)N1
|
S=C1NCC2=C(CNC2)N1
| true
|
CC1CCC2CCCC2C1
|
S=C1NCC2=C(CNC2)N1
| 155.226
| 43.6321
| -0.6786
| 2
| 3
| 19
| 36.09
|
NCC=CS(=O)(=O)NC=C
|
C=CNS(=O)(=O)C=CCN
| false
|
CCCCC(C)(C)CCC
| 162.214
| 40.4469
| -0.4783
| 3
| 2
| 20
| 72.19
|
|
CC(=C)C(O)C1=NC=CS1
|
C=C(C)C(O)c1nccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.8878
| 1.7526
| 3
| 1
| 19
| 33.12
|
NCCC1=CC(N)=C(N)S1
|
NCCc1cc(N)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 157.242
| 45.9022
| 0.4137
| 4
| 3
| 21
| 78.06
|
CNC1=CS(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)C=C1NC
| false
|
CCC1CC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)N1
| 160.198
| 38.3382
| -0.5061
| 3
| 2
| 18
| 58.2
|
O=S1(=O)CC=C2CCOC12
|
O=S1(=O)CC=C2CCOC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CC=C2CCOC21
| 160.194
| 36.2268
| 0.0876
| 3
| 0
| 18
| 43.37
|
C=CC1=CC2=C(CCO2)S1
|
C=Cc1cc2c(s1)CCO2
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CCO2
| 152.218
| 43.609
| 2.326
| 2
| 0
| 18
| 9.23
|
C1NC2=CSC=C2OC=C1
|
C1=COc2cscc2NC1
| false
|
C1CCC2CCCC2CC1
|
C1=COc2cscc2NC1
| 153.206
| 42.5767
| 2.0661
| 3
| 1
| 17
| 21.26
|
NC=CC(=O)C1=NSC=N1
|
NC=CC(=O)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 155.182
| 37.5669
| 0.1932
| 5
| 1
| 15
| 68.87
|
NC1=NSC(=C1)C#CC=C
|
C=CC#Cc1cc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 150.206
| 43.6014
| 1.2628
| 3
| 1
| 16
| 38.91
|
O1C=CC(=C1)C1=NC=CS1
|
c1csc(-c2ccoc2)n1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(-c2ccoc2)n1
| 151.19
| 39.816
| 2.4031
| 3
| 0
| 15
| 26.03
|
CONC(=S)NCC1CN1
|
CONC(=S)NCC1CN1
| true
|
CCCC(C)CCC1CC1
|
C1CN1
| 161.23
| 42.5361
| -1.0163
| 3
| 3
| 21
| 55.23
|
NCC1=C(C=CS1)[N+]([O-])=O
|
NCc1sccc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 158.182
| 38.8648
| 1.115
| 4
| 1
| 16
| 69.16
|
ON=C1SNN=C1CC=C
|
C=CCc1n[nH]sc1=NO
| false
|
CCCC1CCCC1CC
|
N=c1cn[nH]s1
| 157.198
| 37.7152
| 0.4896
| 4
| 2
| 17
| 61.27
|
CN=C1NC(C=CO)=CS1
|
CN=c1[nH]c(C=CO)cs1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 156.21
| 41.8195
| 1.1354
| 3
| 2
| 18
| 48.38
|
CC=NN1CC(C)NC1=S
|
CC=NN1CC(C)NC1=S
| true
|
CCCC1CC(C)CC1C
|
S=C1NCCN1
| 157.242
| 46.0677
| 0.5707
| 2
| 1
| 21
| 27.63
|
O=C1OC=CC2=C1C=CS2
|
O=c1occc2sccc12
| false
|
CC1CCCC2CCCC12
|
O=c1occc2sccc12
| 152.174
| 40.361
| 1.8545
| 3
| 0
| 14
| 30.21
|
O=S1(=O)C2CNC1COC2
|
O=S1(=O)C2CNC1COC2
| true
|
CC1(C)C2CCCC1CC2
|
O=S1(=O)C2CNC1COC2
| 163.198
| 35.3175
| -1.2707
| 4
| 1
| 19
| 55.4
|
CC(C)CN(O)S(N)(=O)=O
|
CC(C)CN(O)S(N)(=O)=O
| true
|
CC(C)CC(C)C(C)(C)C
| 168.218
| 36.4377
| -0.4629
| 3
| 2
| 22
| 83.63
|
|
OC1(CCC1)C1=NSC=C1
|
OC1(c2ccsn2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1cc(C2CCC2)ns1
| 155.222
| 39.8618
| 1.5146
| 3
| 1
| 19
| 33.12
|
CN1CC1CS(=O)(=O)C#N
|
CN1CC1CS(=O)(=O)C#N
| true
|
CCC(C)(C)CC1CC1C
|
C1CN1
| 160.198
| 35.8178
| -0.80372
| 4
| 0
| 18
| 60.94
|
ClC1=CNC=C1CNN=C
|
C=NNCc1c[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 157.604
| 42.1914
| 1.3733
| 2
| 2
| 18
| 40.18
|
CN1C(=O)C=CNNC1=S
|
CN1C(=O)C=CNNC1=S
| true
|
CC1CCCCC(C)C1C
|
O=C1C=CNNC(=S)N1
| 157.198
| 40.7794
| -0.6488
| 3
| 2
| 17
| 44.37
|
[O-][N+](=O)C1=C(SC=C1)C#C
|
C#Cc1sccc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 153.162
| 38.9084
| 1.6376
| 3
| 0
| 13
| 43.14
|
CN1NC(=O)C2=C1C=NS2
|
Cn1[nH]c(=O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
O=c1[nH][nH]c2cnsc12
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
CC1OC2=C(SC=C2)C1N
|
CC1Oc2ccsc2C1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)CCO2
| 155.222
| 41.3374
| 1.5288
| 3
| 1
| 19
| 35.25
|
C=C1CS(=O)(=O)OCCO1
|
C=C1CS(=O)(=O)OCCO1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CS(=O)(=O)OCCO1
| 164.182
| 34.8308
| -0.1233
| 4
| 0
| 18
| 52.6
|
CNC(=S)NCC(=O)C=C
|
C=CC(=O)CNC(=S)NC
| false
|
CCC(C)CCC(C)CC
| 158.226
| 44.8644
| -0.1646
| 2
| 2
| 20
| 41.13
|
|
CN1SC=CC1=NCC=C
|
C=CCN=c1ccsn1C
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 154.238
| 43.917
| 1.1733
| 3
| 0
| 20
| 17.29
|
CC(C)N1CC=CNC1=S
|
CC(C)N1CC=CNC1=S
| true
|
CC(C)C1CCCCC1C
|
S=C1NC=CCN1
| 156.254
| 46.7157
| 1.0986
| 1
| 1
| 22
| 15.27
|
CC(=O)C=CC1=CSN=N1
|
CC(=O)C=Cc1csnn1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 154.194
| 39.624
| 1.1403
| 4
| 0
| 16
| 42.85
|
CC(C)(NS(C)(=O)=O)C#N
|
CC(C)(C#N)NS(C)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 162.214
| 37.6715
| -0.16222
| 3
| 1
| 20
| 69.96
|
|
ON=C1NCCCS1(=O)=O
|
O=S1(=O)CCCNC1=NO
| false
|
CCC1CCCCC1(C)C
|
N=C1NCCCS1(=O)=O
| 164.186
| 35.628
| -0.8603
| 4
| 2
| 18
| 78.76
|
CCCCN=C1NN=CS1
|
CCCCN=c1[nH]ncs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ncs1
| 157.242
| 41.8027
| 1.172
| 3
| 1
| 21
| 41.04
|
NCCC1=CC(Cl)=C(O)N1
|
NCCc1cc(Cl)c(O)[nH]1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 160.604
| 40.2259
| 0.8749
| 2
| 3
| 19
| 62.04
|
CN(C)NC1=NSC=C1O
|
CN(C)Nc1nscc1O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 159.214
| 41.0885
| 0.7372
| 5
| 2
| 19
| 48.39
|
NC(=N)NOC1=CSC=C1
|
N=C(N)NOc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 157.198
| 39.9968
| 0.52497
| 3
| 3
| 17
| 71.13
|
CN=C1NCCNS1(=O)=O
|
CN=C1NCCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
N=C1NCCNS1(=O)=O
| 163.202
| 38.2842
| -1.5052
| 3
| 2
| 19
| 70.56
|
NCC1C2N1C=NS2(=O)=O
|
NCC1C2N1C=NS2(=O)=O
| true
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)N=CN2CC21
| 161.186
| 35.8812
| -1.6729
| 4
| 1
| 17
| 75.53
|
CN1C(=N)C(CO)NC1=S
|
CN1C(=N)C(CO)NC1=S
| true
|
CCC1CC(C)C(C)C1C
|
N=C1CNC(=S)N1
| 159.214
| 42.0972
| -0.85553
| 3
| 3
| 19
| 59.35
|
NC=C(C=O)C1=NN=CS1
|
NC=C(C=O)c1nncs1
| false
|
CCC(CC)C1CCCC1
|
c1nncs1
| 155.182
| 38.1374
| 0.0366
| 5
| 1
| 15
| 68.87
|
CC1=NSC2=C1OC1CC21
|
Cc1nsc2c1OC1CC21
| false
|
CC1CCC2C1CC1CC12
|
c1nsc2c1OC1CC21
| 153.206
| 38.625
| 1.69982
| 3
| 0
| 17
| 22.12
|
CC1=NC(=O)C=NC=C1Cl
|
Cc1nc(=O)cncc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
O=c1cncccn1
| 156.572
| 38.049
| 0.79862
| 3
| 0
| 15
| 42.85
|
O=S1(=O)CC2NC2(C1)C#C
|
C#CC12CS(=O)(=O)CC1N2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2NC2C1
| 157.194
| 37.1415
| -1.2414
| 3
| 1
| 17
| 56.08
|
CC1(O)CC(O)S(=O)(=O)C1
|
CC1(O)CC(O)S(=O)(=O)C1
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCCC1
| 166.198
| 35.0344
| -1.1257
| 4
| 2
| 20
| 74.6
|
CCC1=C(SC(N)=C1)C=C
|
C=Cc1sc(N)cc1CC
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 153.25
| 48.2004
| 2.5357
| 2
| 1
| 21
| 26.02
|
OC1=CSN=C1N1CCC1
|
Oc1csnc1N1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1cc(N2CCC2)ns1
| 156.21
| 40.6088
| 1.0588
| 4
| 1
| 18
| 36.36
|
CC1=C(SC(=O)N1)C(N)=N
|
Cc1[nH]c(=O)sc1C(=N)N
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 157.198
| 40.6928
| 0.02889
| 3
| 3
| 17
| 82.73
|
NS(=O)(=O)CC1(CC1)C=O
|
NS(=O)(=O)CC1(C=O)CC1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CC1
| 163.198
| 35.7052
| -0.746
| 3
| 1
| 19
| 77.23
|
CC1=C(C=CC=C)C=NS1
|
C=CC=Cc1cnsc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.234
| 46.082
| 2.65072
| 2
| 0
| 19
| 12.89
|
CC1=C(O)C2=C(O1)C=NS2
|
Cc1oc2cnsc2c1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2sncc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CN1C(C=O)C2=CSN=C12
|
CN1c2nscc2C1C=O
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1CN2
| 154.194
| 39.322
| 0.8329
| 4
| 0
| 16
| 33.2
|
O=S1(=O)NOCC1CC#C
|
C#CCC1CONS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCON1
| 161.182
| 35.2455
| -0.7571
| 3
| 1
| 17
| 55.4
|
NC1=C2NCCOC2=NS1
|
Nc1snc2c1NCCO2
| false
|
CC1CCC2CCCCC12
|
c1snc2c1NCCO2
| 157.198
| 40.5111
| 0.5296
| 5
| 2
| 17
| 60.17
|
OC1(CC1)C1=CSC(=N)N1
|
N=c1[nH]c(C2(O)CC2)cs1
| false
|
CC1CCC(C2(C)CC2)C1
|
N=c1[nH]c(C2CC2)cs1
| 156.21
| 37.6552
| 0.53707
| 3
| 3
| 18
| 59.87
|
CC1NS(=O)(=O)C=C1C#N
|
CC1NS(=O)(=O)C=C1C#N
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)C=CCN1
| 158.182
| 35.2135
| -0.28462
| 3
| 1
| 16
| 69.96
|
CC1=NSC2=C1NCC2N
|
Cc1nsc2c1NCC2N
| false
|
CC1CCC2C(C)CCC12
|
c1nsc2c1NCC2
| 155.226
| 42.2691
| 0.87682
| 4
| 2
| 19
| 50.94
|
CC=CS(=O)(=O)C(=C)CO
|
C=C(CO)S(=O)(=O)C=CC
| false
|
CCCC(C)(C)C(C)CC
| 162.21
| 39.9596
| 0.4408
| 3
| 1
| 20
| 54.37
|
|
O=S1(=O)COC2CNC=C12
|
O=S1(=O)COC2CNC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COC2CNC=C21
| 161.182
| 34.7455
| -0.7979
| 4
| 1
| 17
| 55.4
|
CCN1C(=O)C2CN2C1=S
|
CCN1C(=O)C2CN2C1=S
| true
|
CCC1C(C)C2CC2C1C
|
O=C1NC(=S)N2CC12
| 156.21
| 40.479
| -0.1824
| 2
| 0
| 18
| 23.32
|
CC1=CC=C(S1)C1CCC1
|
Cc1ccc(C2CCC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2CCC2)c1
| 152.262
| 45.648
| 3.32402
| 1
| 0
| 22
| 0
|
O=S1(=O)NC2CCNC2=C1
|
O=S1(=O)C=C2NCCC2N1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2NCCC2N1
| 160.198
| 36.5462
| -0.8773
| 3
| 2
| 18
| 58.2
|
NCC1=CC2=C(CCC2)S1
|
NCc1cc2c(s1)CCC2
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CCC2
| 153.25
| 44.2354
| 1.6955
| 2
| 1
| 21
| 26.02
|
CC1(C)CN(C(N)=S)C1=O
|
CC1(C)CN(C(N)=S)C1=O
| true
|
CC(C)C1CC(C)(C)C1C
|
O=C1CCN1
| 158.226
| 42.2794
| 0.0984
| 2
| 1
| 20
| 46.33
|
C=C1CC2N(CS2(=O)=O)C1
|
C=C1CC2N(C1)CS2(=O)=O
| false
|
CC1CC2CC(C)(C)C2C1
|
C=C1CC2N(C1)CS2(=O)=O
| 159.21
| 38.0378
| -0.0397
| 3
| 0
| 19
| 37.38
|
CS(=O)(=O)NC(=N)CC=O
|
CS(=O)(=O)NC(=N)CC=O
| true
|
CCCC(C)CC(C)(C)C
| 164.186
| 36.3872
| -0.89813
| 4
| 2
| 18
| 87.09
|
|
CN1CC=CCN1C(N)=S
|
CN1CC=CCN1C(N)=S
| true
|
CC(C)C1CCCCC1C
|
C1=CCNNC1
| 157.242
| 45.2614
| -0.0514
| 2
| 1
| 21
| 32.5
|
CCS(=O)(=O)CNC(C)C
|
CCS(=O)(=O)CNC(C)C
| true
|
CCC(C)(C)CCC(C)C
| 165.258
| 42.5995
| 0.3766
| 3
| 1
| 25
| 46.17
|
|
COC=C(C#C)S(N)(=O)=O
|
C#CC(=COC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 161.182
| 37.0322
| -0.6041
| 3
| 1
| 17
| 69.39
|
|
CNS(=O)(=O)C1CC1C=O
|
CNS(=O)(=O)C1CC1C=O
| true
|
CCC1CC1C(C)(C)CC
|
C1CC1
| 163.198
| 35.9385
| -0.877
| 3
| 1
| 19
| 63.24
|
CN(CC(C)(C)C)C(N)=S
|
CN(CC(C)(C)C)C(N)=S
| true
|
CC(C)C(C)CC(C)(C)C
| 160.286
| 48.8704
| 1.2079
| 1
| 1
| 26
| 29.26
|
|
NC1=C(Cl)C2=C(N1)C=NO2
|
Nc1[nH]c2cnoc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2oncc2[nH]1
| 157.56
| 37.7821
| 1.3915
| 3
| 2
| 14
| 67.84
|
CC1=CNC2=C1SC=C2Cl
|
Cc1c[nH]c2c(Cl)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2sccc2[nH]1
| 171.652
| 45.9227
| 3.19122
| 1
| 1
| 16
| 15.79
|
O1C=NC=C1C1=CSC=N1
|
c1ncc(-c2cscn2)o1
| false
|
C1CCC(C2CCCC2)C1
|
c1ncc(-c2cscn2)o1
| 152.178
| 37.611
| 1.7981
| 4
| 0
| 14
| 38.92
|
COCC#CC1=NSN=N1
|
COCC#Cc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 155.182
| 36.458
| -0.069
| 5
| 0
| 15
| 47.9
|
CC1=C(Cl)C(CC#C)=CO1
|
C#CCc1coc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 154.596
| 40.992
| 2.41712
| 1
| 0
| 17
| 13.14
|
CS(=O)(=O)C1NCC1C=C
|
C=CC1CNC1S(C)(=O)=O
| false
|
CCC1CCC1C(C)(C)C
|
C1CNC1
| 161.226
| 40.3215
| -0.2375
| 3
| 1
| 21
| 46.17
|
CNC(=S)N1CC(C)CN1
|
CNC(=S)N1CC(C)CN1
| true
|
CCC(C)C1CCC(C)C1
|
C1CNNC1
| 159.258
| 45.5304
| -0.053
| 2
| 2
| 23
| 27.3
|
O=S1(=O)C2NC2CC1C#N
|
N#CC1CC2NC2S1(=O)=O
| false
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)CCC2NC21
| 158.182
| 33.6495
| -1.00502
| 4
| 1
| 16
| 79.87
|
C1OC1C1=C2OCC2=NS1
|
C1Oc2c1nsc2C1CO1
| false
|
C1CC1C1CCC2CCC21
|
C1Oc2c1nsc2C1CO1
| 155.178
| 35.139
| 1.1068
| 4
| 0
| 15
| 34.65
|
O1C=NC(=C1)C1=NSN=C1
|
c1nc(-c2cnsn2)co1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(-c2cnsn2)co1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
O=S1(=O)CCC2CCON12
|
O=S1(=O)CCC2CCON21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2CCON21
| 163.198
| 34.5998
| -0.2742
| 3
| 0
| 19
| 46.61
|
CC1C2OS(=O)(=O)CC12C
|
CC1C2OS(=O)(=O)CC12C
| true
|
CC1C2CC(C)(C)CC12C
|
O=S1(=O)CC2CC2O1
| 162.21
| 35.9308
| 0.371
| 3
| 0
| 20
| 43.37
|
CC#CC1=C(Cl)C(C)=CN1
|
CC#Cc1[nH]cc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 153.612
| 43.0917
| 2.34792
| 0
| 1
| 18
| 15.79
|
CC1CC(=CN1)S(C)(=O)=O
|
CC1CC(S(C)(=O)=O)=CN1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CNCC1
| 161.226
| 40.1415
| 0.2542
| 3
| 1
| 21
| 46.17
|
CC(NC(N)=S)C1CC1O
|
CC(NC(N)=S)C1CC1O
| true
|
CC(C)CC(C)C1CC1C
|
C1CC1
| 160.242
| 43.4969
| -0.4111
| 2
| 3
| 22
| 58.28
|
CC1=COC=C1S(N)(=O)=O
|
Cc1cocc1S(N)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
c1ccoc1
| 161.182
| 34.8182
| 0.23542
| 3
| 1
| 17
| 73.3
|
CS(=O)(=O)C(C#N)C(N)=N
|
CS(=O)(=O)C(C#N)C(=N)N
| false
|
CCC(C(C)C)C(C)(C)C
| 161.186
| 36.1589
| -1.14085
| 4
| 2
| 17
| 107.8
|
|
ClC1=C(NC=C1)C=CC#N
|
N#CC=Cc1[nH]ccc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 152.584
| 40.4497
| 2.20488
| 1
| 1
| 15
| 39.58
|
CCC=CC1=CNC(=O)S1
|
CCC=Cc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 155.222
| 44.2647
| 1.8596
| 2
| 1
| 19
| 32.86
|
CC=CC1CC(O)S1(=O)=O
|
CC=CC1CC(O)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCC1
| 162.21
| 38.1456
| 0.068
| 3
| 1
| 20
| 54.37
|
CC1CCS(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)CCC1C
| false
|
CC1CCC(C)(C)CC1C
|
C=C1CCCS(=O)(=O)O1
| 162.21
| 37.7928
| 0.8863
| 3
| 0
| 20
| 43.37
|
CCC1=CNC(CN)=C1Cl
|
CCc1c[nH]c(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 158.632
| 43.0721
| 1.6892
| 1
| 2
| 21
| 41.81
|
CC(=O)C#CS(=O)(=O)CO
|
CC(=O)C#CS(=O)(=O)CO
| true
|
CCC(C)(C)CCC(C)C
| 162.166
| 34.4626
| -1.0991
| 4
| 1
| 16
| 71.44
|
|
NC1=CS(=O)(=O)CCC1=C
|
C=C1CCS(=O)(=O)C=C1N
| false
|
CC1CCC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)CC1
| 159.21
| 39.8142
| 0.1612
| 3
| 1
| 19
| 60.16
|
COCOCC1=NSC=C1
|
COCOCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 159.21
| 38.779
| 1.2636
| 4
| 0
| 19
| 31.35
|
CN1CCON(C=N)C1=S
|
CN1CCON(C=N)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NCCON1
| 159.214
| 41.8027
| 0.05737
| 3
| 1
| 19
| 39.56
|
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