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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(=O)C2(C)C3NC(=S)NC123
|
CC1CC(=O)C2(C)C3NC(=S)NC132
| false
|
CC1CC2C3(C)C(C)CC(C)C23C1
|
O=C1CCC23NC(=S)NC2C13
| 196.275
| 52.2834
| 0.2003
| 2
| 2
| 25
| 41.13
|
CC1CC2=C(O1)C=CC(=O)C(Cl)=C2
|
CC1Cc2cc(Cl)c(=O)ccc2O1
| false
|
CC1CC2CCC(C)C(C)CC2C1
|
O=c1ccc2c(cc1)OCC2
| 196.633
| 51.516
| 2.0236
| 2
| 0
| 22
| 26.3
|
CC1=CNC=C1S(=O)(=O)CC1CO1
|
Cc1c[nH]cc1S(=O)(=O)CC1CO1
| false
|
CC1CCCC1C(C)(C)CC1CC1
|
O=S(=O)(CC1CO1)c1cc[nH]c1
| 201.247
| 47.3225
| 0.49562
| 3
| 1
| 24
| 62.46
|
CN=C1N=CSN1N=CCOC=C
|
C=COCC=Nn1scnc1=NC
| false
|
CCCCCCC1CCCC1CC
|
N=c1ncs[nH]1
| 198.251
| 51.63
| 0.4691
| 6
| 0
| 23
| 51.77
|
CCC1N2CC3=C(SN=N3)C2C1=O
|
CCC1C(=O)C2c3snnc3CN12
| false
|
CCC1C(C)C2C3CCCC3CC12
|
O=C1CN2Cc3nnsc3C12
| 195.247
| 47.279
| 0.7561
| 5
| 0
| 22
| 46.09
|
CCC(CCN)N(O)C(=S)NNC
|
CCC(CCN)N(O)C(=S)NNC
| true
|
CCCC(C)C(C)C(CC)CCC
| 206.315
| 56.1693
| -0.1861
| 4
| 4
| 31
| 73.55
|
|
CCC=CN1CCN(N=CC)C1=S
|
CC=NN1CCN(C=CCC)C1=S
| false
|
CCCCC1CCC(CCC)C1C
|
S=C1NCCN1
| 197.307
| 59.607
| 1.8183
| 2
| 0
| 28
| 18.84
|
COC1(C)CCC(OC1)S(O)(=O)=O
|
COC1(C)CCC(S(=O)(=O)O)OC1
| false
|
CCC1(C)CCC(C(C)(C)C)CC1
|
C1CCOCC1
| 210.251
| 45.9366
| 0.4158
| 4
| 1
| 27
| 72.83
|
COC1C(C)(N)C1(C)NC(=S)NO
|
COC1C(C)(N)C1(C)NC(=S)NO
| true
|
CCC(C)CC1(C)C(CC)C1(C)C
|
C1CC1
| 205.283
| 52.4503
| -0.6556
| 4
| 4
| 28
| 79.54
|
NC1=C(NC(CO)=C1Cl)C=CC=O
|
Nc1c(C=CC=O)[nH]c(CO)c1Cl
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1cc[nH]c1
| 200.625
| 51.2359
| 0.9547
| 3
| 3
| 22
| 79.11
|
CC(=N)NCC(=O)C1=NC(N)=CS1
|
CC(=N)NCC(=O)c1nc(N)cs1
| false
|
CC(C)CCC(C)C1CCC(C)C1
|
c1cscn1
| 198.251
| 52.2603
| 0.49477
| 5
| 3
| 23
| 91.86
|
CN=C(C)NC(=S)N(O)C(C)=NC
|
CN=C(C)NC(=S)N(O)C(C)=NC
| true
|
CCC(C)CC(C)C(C)C(C)CC
| 202.283
| 57.4252
| 0.6485
| 4
| 2
| 27
| 60.22
|
|
O=S1(=O)CC2=NN=COC2ON=C1
|
O=S1(=O)C=NOC2OC=NN=C2C1
| false
|
CC1(C)CCCC2CCCCC2C1
|
O=S1(=O)C=NOC2OC=NN=C2C1
| 203.179
| 44.1638
| -0.8847
| 7
| 0
| 18
| 89.68
|
CC1C2CNC(=N)N(C(N)=S)C12C
|
CC1C2CNC(=N)N(C(N)=S)C12C
| true
|
CC(C)C1C(C)CCC2C(C)C21C
|
N=C1NCC2CC2N1
| 198.295
| 55.4128
| 0.09457
| 2
| 3
| 27
| 65.14
|
CN1C(CS(C)(=O)=O)C1C1CCO1
|
CN1C(CS(C)(=O)=O)C1C1CCO1
| true
|
CC1C(CC(C)(C)C)C1C1CCC1
|
C1CC(C2CN2)O1
| 205.279
| 49.4068
| -0.4975
| 4
| 0
| 28
| 46.38
|
CCC=C1C(=C)S(=O)(=O)C=C1NC
|
C=C1C(=CCC)C(NC)=CS1(=O)=O
| false
|
CCCC1C(CC)CC(C)(C)C1C
|
C=C1C=CS(=O)(=O)C1=C
| 199.275
| 53.5765
| 1.3257
| 3
| 1
| 26
| 46.17
|
OC1CCCCC2NC(=S)N(O)C12
|
OC1CCCCC2NC(=S)N(O)C12
| true
|
CC1CC2CCCCC(C)C2C1C
|
S=C1NC2CCCCCC2N1
| 202.279
| 51.41
| 0.2378
| 3
| 3
| 27
| 55.73
|
NCC1=CN2C(C1)C(=C)CS2(=O)=O
|
C=C1CS(=O)(=O)N2C=C(CN)CC12
| false
|
CCC1CC2C(C)CC(C)(C)C2C1
|
C=C1CS(=O)(=O)N2C=CCC12
| 200.263
| 50.3082
| -0.1971
| 3
| 1
| 25
| 63.4
|
NC(CC(O)C1=CC(=O)NS1)C#C
|
C#CC(N)CC(O)c1cc(=O)[nH]s1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
O=c1ccs[nH]1
| 198.247
| 51.3249
| -0.1796
| 4
| 3
| 23
| 79.11
|
CC(N)C1=CSC(CC2(N)CC2)=N1
|
CC(N)c1csc(CC2(N)CC2)n1
| false
|
CC(C)C1CCC(CC2(C)CC2)C1
|
c1csc(CC2CC2)n1
| 197.307
| 54.5728
| 1.1966
| 4
| 2
| 28
| 64.93
|
CCC1=C(C(C)C#N)C(=N)N(C)S1
|
CCc1sn(C)c(=N)c1C(C)C#N
| false
|
CCC(C)C1C(CC)CC(C)C1C
|
N=c1ccs[nH]1
| 195.291
| 52.5507
| 1.75555
| 4
| 1
| 26
| 52.57
|
C=CC1=CC2CC1N2C1=NC=NS1
|
C=CC1=CC2CC1N2c1ncns1
| false
|
CCC1CC2CC1C2C1CCCC1
|
C1=CC2CC1N2c1ncns1
| 191.259
| 52.861
| 1.6114
| 4
| 0
| 22
| 29.02
|
OC1=CC(=CS1)C1(O)CNC1C#N
|
N#CC1NCC1(O)c1csc(O)c1
| false
|
CCC1CCC1(C)C1CCC(C)C1
|
c1cc(C2CNC2)cs1
| 196.231
| 47.2843
| 0.13668
| 5
| 3
| 21
| 76.28
|
CC12CNN=C1CCN(N)S2(=O)=O
|
CC12CNN=C1CCN(N)S2(=O)=O
| true
|
CC1CCC2CCCC2(C)C1(C)C
|
O=S1(=O)NCCC2=NNCC21
| 204.255
| 48.2729
| -1.3865
| 5
| 2
| 25
| 87.79
|
C=C(OC1=NC2=C(N1)N=CS2)C=O
|
C=C(C=O)Oc1nc2scnc2[nH]1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1nc2scnc2[nH]1
| 195.203
| 47.5977
| 1.1108
| 5
| 1
| 18
| 67.87
|
CONC(=S)N1CCCN(C)C1=O
|
CONC(=S)N1CCCN(C)C1=O
| true
|
CCCC(C)C1CCCC(C)C1C
|
O=C1NCCCN1
| 203.267
| 52.0917
| 0.1798
| 3
| 1
| 26
| 44.81
|
C1C2CC3(CC12)CN1SN=CC1=N3
|
C1=NSN2CC3(CC4CC4C3)N=C12
| false
|
C1CC2CC3(CC2C1)CC1CC1C3
|
C1=NSN2CC3(CC4CC4C3)N=C12
| 193.275
| 53.786
| 1.5168
| 4
| 0
| 24
| 27.96
|
CCS(=O)(=O)C1=CNN=CN1C=O
|
CCS(=O)(=O)C1=CNN=CN1C=O
| true
|
CCC1CCCCC1C(C)(C)CC
|
C1=CNN=CN1
| 203.223
| 47.0745
| -0.7751
| 5
| 1
| 22
| 78.84
|
ON=C1C=CC(Cl)=CN1NCC#N
|
N#CCNn1cc(Cl)ccc1=NO
| false
|
CCCCC1CC(C)CCC1CC
|
N=c1cccc[nH]1
| 198.613
| 46.6322
| 0.49848
| 5
| 2
| 20
| 73.34
|
NC1=C(OC(CO)C2CC2)C=CS1
|
Nc1sccc1OC(CO)C1CC1
| false
|
CCC(CC1CCCC1C)C1CC1
|
c1cc(OCC2CC2)cs1
| 199.275
| 52.9572
| 1.48
| 4
| 2
| 26
| 55.48
|
CC1C2C(C(O)C1=O)C1=NSC=C21
|
CC1C(=O)C(O)C2c3nscc3C12
| false
|
CC1C(C)C2C3CCCC3C2C1C
|
O=C1CC2c3csnc3C2C1
| 195.243
| 47.7738
| 0.9036
| 4
| 1
| 22
| 50.19
|
C=C1CNCC2(C1)NCCS2(=O)=O
|
C=C1CNCC2(C1)NCCS2(=O)=O
| true
|
CC1CCCC2(CCCC2(C)C)C1
|
C=C1CNCC2(C1)NCCS2(=O)=O
| 202.279
| 51.1472
| -0.7498
| 4
| 2
| 27
| 58.2
|
CNC1CC(=C)CONS(=O)(=O)C1
|
C=C1CONS(=O)(=O)CC(NC)C1
| false
|
CCC1CC(C)CCCC(C)(C)C1
|
C=C1CCCS(=O)(=O)NOC1
| 206.267
| 49.4792
| -0.6147
| 4
| 2
| 27
| 67.43
|
CC=CN(N=C)S(=O)(=O)NC(C)C
|
C=NN(C=CC)S(=O)(=O)NC(C)C
| false
|
CCCC(CC)C(C)(C)CC(C)C
| 205.283
| 53.3935
| 0.6804
| 3
| 1
| 28
| 61.77
|
|
NC1C2CC2ONS(=O)(=O)CC1O
|
NC1C(O)CS(=O)(=O)NOC2CC21
| false
|
CC1CC(C)(C)CCC2CC2C1C
|
O=S1(=O)CCCC2CC2ON1
| 208.239
| 43.8847
| -2.0723
| 5
| 3
| 25
| 101.65
|
CC1CN=C2SNC=C2N(C)C1=N
|
CC1CN=C2SNC=C2N(C)C1=N
| true
|
CC1CCC2CCCC2C(C)C1C
|
N=C1CCN=C2SNC=C2N1
| 196.279
| 55.7654
| 1.03647
| 4
| 2
| 25
| 51.48
|
N(C1=NC=NS1)C1=NC=CC2OC12
|
C1=CC2OC2C(Nc2ncns2)=N1
| false
|
C1CCC(CC2CCCC3CC23)C1
|
C1=CC2OC2C(Nc2ncns2)=N1
| 194.219
| 48.7677
| 0.6432
| 6
| 1
| 19
| 62.7
|
ONC(=O)C1CC2CC2S(=O)(=O)N1
|
O=C(NO)C1CC2CC2S(=O)(=O)N1
| false
|
CCC(C)C1CC2CC2C(C)(C)C1
|
O=S1(=O)NCCC2CC21
| 206.223
| 42.2847
| -1.428
| 4
| 3
| 23
| 95.5
|
COC1=C(C(N)=CS1)C(C)(O)CO
|
COc1scc(N)c1C(C)(O)CO
| false
|
CCC1CCC(C)C1C(C)(C)CC
|
c1ccsc1
| 203.263
| 51.94
| 0.5387
| 5
| 3
| 26
| 75.71
|
CNC1=CN(C=N1)C1=CSC(=O)N1
|
CNc1cn(-c2csc(=O)[nH]2)cn1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
O=c1[nH]c(-n2ccnc2)cs1
| 196.235
| 51.6084
| 0.6638
| 5
| 2
| 21
| 62.71
|
CNCC1OC2=C(O1)N=C(S2)C=O
|
CNCC1Oc2nc(C=O)sc2O1
| false
|
CCCC1CC2CC(CC)CC2C1
|
c1nc2c(s1)OCO2
| 200.219
| 46.4722
| 0.2723
| 6
| 1
| 21
| 60.45
|
C=CS(=O)(=O)OC=C1CCCC1=C
|
C=CS(=O)(=O)OC=C1CCCC1=C
| true
|
CCC(C)(C)CCC1CCCC1C
|
C=C1CCCC1=C
| 200.259
| 51.2758
| 2.1003
| 3
| 0
| 25
| 43.37
|
CCNC1C(NC1S(C)(=O)=O)C=O
|
CCNC1C(C=O)NC1S(C)(=O)=O
| false
|
CCCC1C(CC)CC1C(C)(C)C
|
C1CNC1
| 206.267
| 49.0842
| -1.4941
| 5
| 2
| 27
| 75.27
|
NC12CCCC1C1=C(N=NS1)C2=C
|
C=C1c2nnsc2C2CCCC12N
| false
|
CC1C2CCCC2C2CCCC12C
|
C=C1c2nnsc2C2CCCC12
| 193.275
| 52.4534
| 1.5299
| 4
| 1
| 24
| 51.8
|
CC12CC1CC=C(CS(C)(=O)=O)O2
|
CC12CC1CC=C(CS(C)(=O)=O)O2
| true
|
CC(C)(C)CC1CCC2CC2(C)C1
|
C1=COC2CC2C1
| 202.275
| 50.0078
| 1.1138
| 3
| 0
| 27
| 43.37
|
NCC1=CC2=C(CCNC1)N=NS2
|
NCC1=Cc2snnc2CCNC1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=Cc2snnc2CCNC1
| 196.279
| 53.5141
| 0.0259
| 5
| 2
| 25
| 63.83
|
O=C1NS(=O)(=O)C2NC2C2OCC12
|
O=C1NS(=O)(=O)C2NC2C2OCC12
| true
|
CC1CC(C)(C)C2CC2C2CCC12
|
O=C1NS(=O)(=O)C2NC2C2OCC12
| 204.207
| 41.0042
| -2.2411
| 5
| 2
| 21
| 94.41
|
CCC(CCCC1=NSN=C1)OC
|
CCC(CCCc1cnsn1)OC
| false
|
CCC(CC)CCCC1CCCC1
|
c1cnsn1
| 200.307
| 53.935
| 2.2858
| 4
| 0
| 29
| 35.01
|
CC1OC2(C)C=CN3C(=S)NCC123
|
CC1OC2(C)C=CN3C(=S)NCC132
| false
|
CC1CCC23C(C)CC2(C)CCC13
|
S=C1NCC23COC2C=CN13
| 196.275
| 53.2627
| 0.62
| 2
| 1
| 25
| 24.5
|
CC1=C2OCC3C(C#C)N3C2=NS1
|
C#CC1C2COc3c(nsc3C)N12
| false
|
CCC1C2CCC3C(C)CCC3C12
|
c1snc2c1OCC1CN21
| 192.243
| 51.234
| 1.03432
| 4
| 0
| 21
| 25.13
|
O=CC1=CN2CC2C=CNS1(=O)=O
|
O=CC1=CN2CC2C=CNS1(=O)=O
| true
|
CCC1CC2CC2CCCC1(C)C
|
O=S1(=O)C=CN2CC2C=CN1
| 200.219
| 45.8365
| -0.8424
| 4
| 1
| 21
| 66.25
|
CN(C)C1=NSC2=C1C1COC2O1
|
CN(C)c1nsc2c1C1COC2O1
| false
|
CC(C)C1CCC2C3CCC(C3)C12
|
c1nsc2c1C1COC2O1
| 198.247
| 48.96
| 1.3092
| 5
| 0
| 23
| 34.59
|
CCC=CC1NNC(=S)N(N)C1=C
|
C=C1C(C=CCC)NNC(=S)N1N
| false
|
CCCCC1CCC(C)C(C)C1C
|
C=C1CNNC(=S)N1
| 198.295
| 57.2548
| 0.4033
| 3
| 3
| 27
| 53.32
|
ON(C=C)S(=O)(=O)CCC=CC#C
|
C#CC=CCCS(=O)(=O)N(O)C=C
| false
|
CCCCCCC(C)(C)C(C)CC
| 201.247
| 50.1993
| 0.7304
| 3
| 1
| 24
| 57.61
|
|
CN1C2(CS1(=O)=O)CC1CCC2C1
|
CN1C2(CC3CCC2C3)CS1(=O)=O
| false
|
CC1C(C)(C)CC12CC1CCC2C1
|
O=S1(=O)CC2(CC3CCC2C3)N1
| 201.291
| 49.7288
| 0.8204
| 2
| 0
| 28
| 37.38
|
CC1=C(Cl)C(N)=NC(O)=C1C1CN1
|
Cc1c(Cl)c(N)nc(O)c1C1CN1
| false
|
CC1CC(C)C(C2CC2)C(C)C1C
|
c1cncc(C2CN2)c1
| 199.641
| 50.8049
| 0.97552
| 4
| 3
| 23
| 81.08
|
CC1=NC(CO)=CC(CCO)=C1Cl
|
Cc1nc(CO)cc(CCO)c1Cl
| false
|
CCCC1CC(CC)CC(C)C1C
|
c1ccncc1
| 201.653
| 50.6966
| 1.07052
| 3
| 2
| 25
| 53.35
|
CC(NC(=S)NC1=CON=C1)C=C
|
C=CC(C)NC(=S)Nc1cnoc1
| false
|
CCC(C)CC(C)CC1CCCC1
|
c1cnoc1
| 197.263
| 55.5184
| 1.5355
| 3
| 2
| 24
| 50.09
|
CC=CCC1COC2=C1SC(=O)O2
|
CC=CCC1COc2oc(=O)sc21
| false
|
CCCCC1CCC2CC(C)CC12
|
O=c1oc2c(s1)CCO2
| 198.243
| 50.522
| 2.1435
| 4
| 0
| 23
| 39.44
|
CNCC1(C)CC(=O)C=CS1(=O)=O
|
CNCC1(C)CC(=O)C=CS1(=O)=O
| true
|
CCCC1(C)CC(C)CCC1(C)C
|
O=C1C=CS(=O)(=O)CC1
| 203.263
| 50.0155
| -0.1342
| 4
| 1
| 26
| 63.24
|
CCC(C)NC1=CC(=O)SN1C=C
|
C=Cn1sc(=O)cc1NC(C)CC
| false
|
CCC(C)CC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 198.291
| 58.3417
| 2.2207
| 4
| 1
| 27
| 34.03
|
CC1=C(C#N)C2=C(N1)C(=O)N(O)S2
|
Cc1[nH]c2c(=O)n(O)sc2c1C#N
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
O=c1[nH]sc2cc[nH]c12
| 195.203
| 47.0722
| 0.8085
| 5
| 2
| 18
| 81.81
|
CC1CC(=C)OCC1C1=CSN=C1
|
C=C1CC(C)C(c2cnsc2)CO1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
C=C1CCC(c2cnsc2)CO1
| 195.287
| 53.728
| 2.7968
| 3
| 0
| 26
| 22.12
|
CN1CC(C)(N)C(N)C2CN2C1=S
|
CN1CC(C)(N)C(N)C2CN2C1=S
| true
|
CC1CC(C)(C)C(C)C2CC2C1C
|
S=C1NCCCC2CN12
| 200.311
| 56.2898
| -1.0544
| 3
| 2
| 29
| 58.29
|
OC1(C=C)C(C=O)C=CNS1(=O)=O
|
C=CC1(O)C(C=O)C=CNS1(=O)=O
| false
|
CCC1CCCC(C)(C)C1(C)CC
|
O=S1(=O)CCC=CN1
| 203.219
| 45.8963
| -0.8772
| 4
| 2
| 22
| 83.47
|
CC(=C)C1=CN=C(S1)C(C)(N)CN
|
C=C(C)c1cnc(C(C)(N)CN)s1
| false
|
CCC(C)(C)C1CCC(C(C)C)C1
|
c1cscn1
| 197.307
| 57.4158
| 1.3088
| 4
| 2
| 28
| 64.93
|
O=S1(=O)CCC2C(CCC2C#C)C1
|
C#CC1CCC2CS(=O)(=O)CCC12
| false
|
CCC1CCC2CC(C)(C)CCC12
|
O=S1(=O)CCC2CCCC2C1
| 198.287
| 51.8078
| 1.0805
| 2
| 0
| 27
| 34.14
|
NC(=S)N1NC2(CC2)C2(O)C(O)C12
|
NC(=S)N1NC2(CC2)C2(O)C(O)C12
| true
|
CC(C)C1CC2(CC2)C2(C)C(C)C12
|
C1C2NNC3(CC3)C12
| 201.251
| 48.4697
| -1.943
| 4
| 4
| 24
| 81.75
|
NC(=O)C1NNC(=O)C2=C1SC=C2
|
NC(=O)C1NNC(=O)c2ccsc21
| false
|
CC(C)C1CCC(C)C2CCCC12
|
O=C1NNCc2sccc21
| 197.219
| 46.8563
| -0.4775
| 4
| 3
| 20
| 84.22
|
CS(=O)(=O)OCC1=C(CN)ON=N1
|
CS(=O)(=O)OCc1nnoc1CN
| false
|
CCC1CCCC1CCC(C)(C)C
|
c1conn1
| 207.211
| 41.8222
| -0.9955
| 7
| 1
| 22
| 108.31
|
C=CC1CC2=C(SC(=O)N2)C1C=C
|
C=CC1Cc2[nH]c(=O)sc2C1C=C
| false
|
CCC1CC2CC(C)CC2C1CC
|
O=c1[nH]c2c(s1)CCC2
| 193.271
| 55.2687
| 2.0643
| 2
| 1
| 24
| 32.86
|
CCC1(NC)C=NNC(C)S1(=O)=O
|
CCC1(NC)C=NNC(C)S1(=O)=O
| true
|
CCC1(CC)CCCC(C)C1(C)C
|
O=S1(=O)CC=NNC1
| 205.283
| 52.0912
| -0.3381
| 5
| 2
| 28
| 70.56
|
NC(=S)N1N=COCCNC2CC12
|
NC(=S)N1N=COCCNC2CC21
| false
|
CC(C)C1CCCCCCC2CC21
|
C1=NNC2CC2NCCO1
| 200.267
| 53.2641
| -0.764
| 4
| 2
| 25
| 62.88
|
ON=CCOS(=O)(=O)C1CNN=C1
|
O=S(=O)(OCC=NO)C1C=NNC1
| false
|
CCCCCC(C)(C)C1CCCC1
|
C1=NNCC1
| 207.211
| 45.433
| -1.2496
| 7
| 2
| 22
| 100.35
|
CCON=C(NO)C1=C(Cl)C=CN1
|
CCON=C(NO)c1[nH]ccc1Cl
| false
|
CCCCC(CC)C1CCCC1C
|
c1cc[nH]c1
| 203.629
| 48.8879
| 1.345
| 3
| 3
| 23
| 69.64
|
CCC1C2C(NNC(=S)NN12)C=C
|
C=CC1NNC(=S)NN2C(CC)C12
| false
|
CCC1CCC(C)CC2C(CC)C12
|
S=C1NNCC2CN2N1
| 198.295
| 55.6961
| -0.0989
| 3
| 3
| 27
| 39.1
|
C=CC1N2CCCC12C1=CSN=C1
|
C=CC1N2CCCC12c1cnsc1
| false
|
CCC1C2CCCC12C1CCCC1
|
c1nscc1C12CCCN1C2
| 192.287
| 53.717
| 2.0024
| 3
| 0
| 25
| 15.9
|
NC12COCC1NC1=C2C(=O)NS1
|
NC12COCC1Nc1s[nH]c(=O)c12
| false
|
CC1CCC2CC3CCCC3(C)C12
|
O=c1[nH]sc2c1C1COCC1N2
| 199.235
| 49.0348
| -0.5853
| 5
| 3
| 22
| 80.14
|
CC1C2C(N)COC3=C(C=NS3)N12
|
CC1C2C(N)COc3sncc3N12
| false
|
CC1CCC2CCCC2C2C(C)C12
|
c1nsc2c1N1CC1CCO2
| 197.263
| 51.3134
| 0.4399
| 5
| 1
| 24
| 51.15
|
N=CN1CC2C3OC(C2O1)S3(=O)=O
|
N=CN1CC2C(O1)C1OC2S1(=O)=O
| false
|
CCC1CC2C(C1)C1CC2C1(C)C
|
O=S1(=O)C2OC1C1ONCC12
| 204.207
| 41.4335
| -1.06373
| 5
| 1
| 21
| 79.69
|
C1CC(O1)C1ON=CC2=C1N=NS2
|
C1=NOC(C2CCO2)c2nnsc21
| false
|
C1CC(C2CCCC3CCCC32)C1
|
C1=NOC(C2CCO2)c2nnsc21
| 197.219
| 45.686
| 0.7322
| 6
| 0
| 20
| 56.6
|
CS(=O)(=O)C1(NC1COC=O)C#C
|
C#CC1(S(C)(=O)=O)NC1COC=O
| false
|
CCCCC1CC1(CC)C(C)(C)C
|
C1CN1
| 203.219
| 45.3475
| -1.4947
| 5
| 1
| 22
| 82.38
|
CNCS(=O)(=O)C1CC(=O)C=C1N
|
CNCS(=O)(=O)C1CC(=O)C=C1N
| true
|
CCCC(C)(C)C1CC(C)CC1C
|
O=C1C=CCC1
| 204.251
| 48.5289
| -1.2379
| 5
| 2
| 25
| 89.26
|
NC(=S)N1CC2OC2C(=O)NC=C1
|
NC(=S)N1C=CNC(=O)C2OC2C1
| false
|
CC(C)C1CCCC(C)C2CC2C1
|
O=C1NC=CNCC2OC12
| 199.235
| 49.4351
| -1.0996
| 3
| 2
| 22
| 70.89
|
CC(OC1(C)CCC1)C1=NSC=C1
|
CC(OC1(C)CCC1)c1ccsn1
| false
|
CC(CC1(C)CCC1)C1CCCC1
|
c1cc(COC2CCC2)ns1
| 197.303
| 53.87
| 3.1633
| 3
| 0
| 28
| 22.12
|
CC1=C2NC(C=NO)=NCC2=CS1
|
Cc1scc2c1NC(C=NO)=NC2
| false
|
CCCC1CCC2CCC(C)C2C1
|
C1=NCc2cscc2N1
| 195.247
| 54.0962
| 1.84052
| 5
| 2
| 22
| 56.98
|
CC1(C#N)N2C(=S)NC(=O)C12C=O
|
CC1(C#N)N2C(=S)NC(=O)C21C=O
| false
|
CCC1(C)C2C(C)CC(C)C21CC
|
O=C1NC(=S)N2CC12
| 195.203
| 45.3927
| -1.06332
| 4
| 1
| 18
| 72.97
|
O=CC1NC(=S)NC11CCNC1=O
|
O=CC1NC(=S)NC12CCNC2=O
| false
|
CCC1CC(C)CC12CCCC2C
|
O=C1NCCC12CNC(=S)N2
| 199.235
| 49.0791
| -1.7097
| 3
| 3
| 22
| 70.23
|
OCC(OC1=C(CO)C=NS1)C=C
|
C=CC(CO)Oc1sncc1CO
| false
|
CCC(CC)CC1CCCC1CC
|
c1cnsc1
| 201.247
| 49.7356
| 0.5611
| 5
| 2
| 24
| 62.58
|
CC1OC(CNS(=O)(=O)CO)C1C
|
CC1OC(CNS(=O)(=O)CO)C1C
| true
|
CCC(C)(C)CCC1CC(C)C1C
|
C1COC1
| 209.267
| 47.5073
| -0.721
| 4
| 2
| 28
| 75.63
|
CCC1NC(=S)NC1(C)CC=NO
|
CCC1NC(=S)NC1(C)CC=NO
| true
|
CCCCC1(C)CC(C)CC1CC
|
S=C1NCCN1
| 201.295
| 56.2489
| 0.8515
| 3
| 3
| 28
| 56.65
|
CC1NS(=O)(=O)C1C1=NC(C)=NS1
|
Cc1nsc(C2C(C)NS2(=O)=O)n1
| false
|
CC1CCC(C2C(C)CC2(C)C)C1
|
O=S1(=O)NCC1c1ncns1
| 219.291
| 48.9045
| 0.20912
| 5
| 1
| 22
| 71.95
|
CC1CC2=C(O1)C(CC=C)=C(N)S2
|
C=CCc1c(N)sc2c1OC(C)C2
| false
|
CCCC1C(C)CC2CC(C)CC21
|
c1cc2c(s1)CCO2
| 195.287
| 56.4264
| 2.3822
| 3
| 1
| 26
| 35.25
|
CC1OC2C1CN(CC#N)S2(=O)=O
|
CC1OC2C1CN(CC#N)S2(=O)=O
| true
|
CCCC1CC2C(C)CC2C1(C)C
|
O=S1(=O)NCC2COC21
| 202.235
| 43.9308
| -0.48362
| 4
| 0
| 23
| 70.4
|
O=S1(=O)OC=NN2CC2C2CC1C2
|
O=S1(=O)OC=NN2CC2C2CC1C2
| true
|
CC1(C)CCCC2CC2C2CC1C2
|
O=S1(=O)OC=NN2CC2C2CC1C2
| 202.235
| 45.5028
| -0.2475
| 5
| 0
| 23
| 58.74
|
OC1C(NCC=C)C(C=C)S1(=O)=O
|
C=CCNC1C(O)S(=O)(=O)C1C=C
| false
|
CCCCC1C(C)C(C)(C)C1CC
|
O=S1(=O)CCC1
| 203.263
| 50.8993
| -0.568
| 4
| 2
| 26
| 66.4
|
CCC1=C(C)C(=N)N(CC(N)=N)S1
|
CCc1sn(CC(=N)N)c(=N)c1C
| false
|
CCC1CC(CC(C)C)C(C)C1C
|
N=c1ccs[nH]1
| 198.295
| 54.1928
| 0.83586
| 4
| 3
| 27
| 78.65
|
CC(=C)CCC1=C2SN=CN2C=N1
|
C=C(C)CCc1ncn2cnsc12
| false
|
CC(C)CCC1CCC2CCCC21
|
c1ncn2cnsc12
| 193.275
| 53.999
| 2.2995
| 4
| 0
| 24
| 30.19
|
N=CNOS(=O)(=O)C12COCC1N2
|
N=CNOS(=O)(=O)C12COCC1N2
| true
|
CCCCC(C)(C)C12CCCC1C2
|
C1OCC2NC12
| 207.211
| 42.3979
| -1.85723
| 6
| 3
| 22
| 110.42
|
CC=C(C)C1CC(=O)C(=O)S1(=O)=O
|
CC=C(C)C1CC(=O)C(=O)S1(=O)=O
| true
|
CCC(C)C1CC(C)C(C)C1(C)C
|
O=C1CCS(=O)(=O)C1=O
| 202.231
| 46.7698
| 0.2354
| 4
| 0
| 23
| 68.28
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.