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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1OCCC2N(CS2(=O)=O)C1=O
|
C=C1OCCC2N(CS2(=O)=O)C1=O
| true
|
CC1CCCC2C(CC2(C)C)C1C
|
C=C1OCCC2N(CS2(=O)=O)C1=O
| 203.219
| 44.1298
| -0.539
| 4
| 0
| 22
| 63.68
|
NC(=S)NOCC12CC1CNC2=N
|
N=C1NCC2CC12CONC(N)=S
| false
|
CC(C)CCCC12CC1CCC2C
|
N=C1NCC2CC12
| 200.267
| 52.1425
| -0.66203
| 3
| 4
| 25
| 83.16
|
O=COC1CC2=C(SN=C2)C2OC12
|
O=COC1Cc2cnsc2C2OC12
| false
|
CCCC1CC2CCCC2C2CC12
|
c1nsc2c1CCC1OC21
| 197.215
| 44.369
| 0.6807
| 5
| 0
| 20
| 51.72
|
CCC=C1CCNN2C(=O)SC=C12
|
CCC=C1CCNn2c1csc2=O
| false
|
CCCC1CCCC2C(C)CCC12
|
C=C1CCNn2c1csc2=O
| 196.275
| 55.6917
| 1.6504
| 4
| 1
| 25
| 34.03
|
O=S1(=O)OCC2N=CN(C12)N1CC1
|
O=S1(=O)OCC2N=CN(N3CC3)C21
| false
|
CC1(C)CCC2CCC(C3CC3)C21
|
O=S1(=O)OCC2N=CN(N3CC3)C21
| 203.223
| 44.3518
| -1.3844
| 6
| 0
| 22
| 61.98
|
CC1CNC(=S)N1C(=CN)C=NO
|
CC1CNC(=S)N1C(C=NO)=CN
| false
|
CCCC(CC)C1C(C)CCC1C
|
S=C1NCCN1
| 200.267
| 54.4506
| -0.1749
| 4
| 3
| 25
| 73.88
|
CC(C)C1C2OCS(=O)(=O)CC12C
|
CC(C)C1C2OCS(=O)(=O)CC21C
| false
|
CC(C)C1C2CCC(C)(C)CC21C
|
O=S1(=O)COC2CC2C1
| 204.291
| 49.9618
| 1.0496
| 3
| 0
| 29
| 43.37
|
C1CC=NOCOC2=CC(N1)=NS2
|
C1=NOCOc2cc(ns2)NCC1
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1=NOCOc2cc(ns2)NCC1
| 199.235
| 50.2927
| 1.2974
| 6
| 1
| 22
| 55.74
|
OC1COC(C(C#C)C#C)S1(=O)=O
|
C#CC(C#C)C1OCC(O)S1(=O)=O
| false
|
CCC(CC)C1CCC(C)C1(C)C
|
O=S1(=O)CCOC1
| 200.215
| 45.8226
| -1.0415
| 4
| 1
| 21
| 63.6
|
OC(=O)C1NC1C1OC2=CSN=C12
|
O=C(O)C1NC1C1Oc2csnc21
| false
|
CC(C)C1CC1C1CC2CCCC21
|
c1snc2c1OC2C1CN1
| 198.203
| 43.8305
| 0.0016
| 5
| 2
| 19
| 81.36
|
CC1(C2CN2)C(N)CCNS1(=O)=O
|
CC1(C2CN2)C(N)CCNS1(=O)=O
| true
|
CC1CCCC(C)(C)C1(C)C1CC1
|
O=S1(=O)NCCCC1C1CN1
| 205.283
| 49.7106
| -1.6327
| 4
| 3
| 28
| 94.13
|
CC1C2CC(C2)C2=C(CN)SC=C12
|
CC1c2csc(CN)c2C2CC1C2
| false
|
CCC1CCC2C(C)C3CC(C3)C12
|
c1scc2c1CC1CC2C1
| 193.315
| 56.0904
| 2.8175
| 2
| 1
| 28
| 26.02
|
CCCC=CNC(=O)C1=NN=CS1
|
CCCC=CNC(=O)c1nncs1
| false
|
CCCCCCC(C)C1CCCC1
|
c1nncs1
| 197.263
| 51.4232
| 1.5817
| 4
| 1
| 24
| 54.88
|
COC=NN1CCCCOS1(=O)=O
|
COC=NN1CCCCOS1(=O)=O
| true
|
CCCCC1CCCCCC1(C)C
|
O=S1(=O)NCCCCO1
| 208.239
| 46.3128
| -0.0667
| 5
| 0
| 25
| 68.2
|
CC1(COC=C)OC1(C)S(C)(=O)=O
|
C=COCC1(C)OC1(C)S(C)(=O)=O
| false
|
CCCCC1(C)CC1(C)C(C)(C)C
|
C1CO1
| 206.263
| 48.8878
| 0.6962
| 4
| 0
| 27
| 55.9
|
CC1=COC2=C1S(=O)(=O)COC2=C
|
C=C1OCS(=O)(=O)c2c(C)coc21
| false
|
CC1CCC(C)(C)C2C(C)CCC12
|
C=C1OCS(=O)(=O)c2ccoc21
| 200.215
| 45.6168
| 1.32012
| 4
| 0
| 21
| 56.51
|
CN1SC2=C(C3CN3C2C=C)C1=O
|
C=CC1c2sn(C)c(=O)c2C2CN12
| false
|
CCC1C2CC2C2C(C)C(C)CC12
|
O=c1[nH]sc2c1C1CN1C2
| 194.259
| 51.945
| 1.0442
| 4
| 0
| 23
| 25.01
|
NC(C1CCCC1)C1=NSC=C1O
|
NC(c1nscc1O)C1CCCC1
| false
|
CC1CCCC1C(C)C1CCCC1
|
c1cc(CC2CCCC2)ns1
| 198.291
| 52.6652
| 2.0387
| 4
| 2
| 27
| 59.14
|
CC1OC(=O)C2=C1N(N)S(=O)(=O)C2
|
CC1OC(=O)C2=C1N(N)S(=O)(=O)C2
| true
|
CC1CC(C)C2C1CC(C)(C)C2C
|
O=C1OCC2=C1CS(=O)(=O)N2
| 204.207
| 42.3932
| -1.2951
| 5
| 1
| 21
| 89.7
|
CC1(C)C2CC1C(C)(N)S(=O)(=O)O2
|
CC1(C)C2CC1C(C)(N)S(=O)(=O)O2
| true
|
CC1(C)C2CC1C(C)(C)C(C)(C)C2
|
O=S1(=O)CC2CC(C2)O1
| 205.279
| 48.2732
| 0.436
| 4
| 1
| 28
| 69.39
|
OC1CCCC(=CC1)C1=NC=NS1
|
OC1CC=C(c2ncns2)CCC1
| false
|
CC1CCCC(C2CCCC2)CC1
|
C1=C(c2ncns2)CCCCC1
| 196.275
| 52.3608
| 1.8564
| 4
| 1
| 25
| 46.01
|
OC(C1=CC=NS1)C1(CCC1)C=C
|
C=CC1(C(O)c2ccns2)CCC1
| false
|
CCC1(C(C)C2CCCC2)CCC1
|
c1cc(CC2CCC2)sn1
| 195.287
| 53.5548
| 2.5328
| 3
| 1
| 26
| 33.12
|
CCC1=C(SN(O)C1=NO)C(C)=C
|
C=C(C)c1sn(O)c(=NO)c1CC
| false
|
CCC1C(C)CC(C(C)C)C1CC
|
N=c1ccs[nH]1
| 200.263
| 50.929
| 1.6723
| 5
| 2
| 25
| 57.75
|
CCC1=CSC(=NC(=N)NC)N1O
|
CCc1csc(=NC(=N)NC)n1O
| false
|
CCC(C)CC1CCC(CC)C1C
|
N=c1[nH]ccs1
| 200.267
| 51.2209
| 0.40417
| 4
| 3
| 25
| 73.4
|
CN1C2CC34CC2C1C3NC(=S)N4
|
CN1C2CC34CC2C1C3NC(=S)N4
| true
|
CC1CC2C3C(C)C4CC2(C1)CC43
|
S=C1NC2C3NC4CC2(CC43)N1
| 195.291
| 53.4514
| -0.3223
| 2
| 2
| 26
| 27.3
|
NC(C=C)S(=O)(=O)ONC(=O)C=C
|
C=CC(=O)NOS(=O)(=O)C(N)C=C
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 206.223
| 46.5169
| -0.9792
| 5
| 2
| 23
| 98.49
|
|
CN1CCCC2=CC(=NS2)N=C1C
|
CC1=Nc2cc(sn2)CCCN1C
| false
|
CC1CCCC2CCC(C2)CC1C
|
C1=Nc2cc(sn2)CCCN1
| 195.291
| 55.834
| 2.071
| 4
| 0
| 26
| 28.49
|
NS(=O)(=O)N1CCC(=O)CCC1=O
|
NS(=O)(=O)N1CCC(=O)CCC1=O
| true
|
CC1CCC(C)C(C(C)(C)C)CC1
|
O=C1CCNC(=O)CC1
| 206.223
| 43.6782
| -1.2285
| 4
| 1
| 23
| 97.54
|
OC=C1CCOC2=CSC(=C2)C=C1
|
OC=C1C=Cc2cc(cs2)OCC1
| false
|
CCC1CCCC2CCC(CC1)C2
|
C=C1C=Cc2cc(cs2)OCC1
| 194.255
| 54.1768
| 2.9857
| 3
| 1
| 23
| 29.46
|
CCC1CCC#CCNC(=S)NC1
|
CCC1CCC#CCNC(=S)NC1
| true
|
CCC1CCCCCCC(C)CC1
|
S=C1NCC#CCCCCN1
| 196.319
| 59.3944
| 1.2739
| 1
| 2
| 29
| 24.06
|
CC1CS(=O)(=O)C2=C1CNN2C=N
|
CC1CS(=O)(=O)C2=C1CNN2C=N
| true
|
CCC1CCC2C(C)CC(C)(C)C12
|
O=S1(=O)CCC2=C1NNC2
| 201.251
| 48.6022
| -0.31023
| 4
| 2
| 24
| 73.26
|
CCN=CNNS(=O)(=O)C(=O)C=O
|
CCN=CNNS(=O)(=O)C(=O)C=O
| true
|
CCCCCCC(C)(C)C(C)CC
| 207.211
| 45.2952
| -1.8159
| 5
| 2
| 22
| 104.7
|
|
CC(N)(C1=CC=CC1)C1=NN=CS1
|
CC(N)(C1=CC=CC1)c1nncs1
| false
|
CC(C)(C1CCCC1)C1CCCC1
|
C1=CCC(Cc2nncs2)=C1
| 193.275
| 53.2884
| 1.5983
| 4
| 1
| 24
| 51.8
|
CC1=CC(Cl)=CC=C1C1=NON=N1
|
Cc1cc(Cl)ccc1-c1nnon1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
c1ccc(-c2nnon2)cc1
| 195.609
| 47.276
| 2.09342
| 4
| 0
| 19
| 51.81
|
O=C1CS(=O)(=O)C23C=CCC2NC13
|
O=C1CS(=O)(=O)C23C=CCC2NC13
| true
|
CC1CC(C)(C)C23CCCC2CC13
|
O=C1CS(=O)(=O)C23C=CCC2NC13
| 199.231
| 45.9935
| -0.977
| 4
| 1
| 22
| 63.24
|
CC12CC(NC(=S)NC=N1)C2C#N
|
CC12CC(NC(=S)NC=N1)C2C#N
| true
|
CCC1C2CC(C)CCCC1(C)C2
|
S=C1NC=NC2CC(C2)N1
| 194.263
| 53.2744
| 0.16318
| 3
| 2
| 23
| 60.21
|
C=C1C=CCON=CC2=NC1=CS2
|
C=C1C=CCON=Cc2nc1cs2
| false
|
CC1CCCCCCC2CCC1C2
|
C=C1C=CCON=Cc2nc1cs2
| 192.243
| 53.834
| 2.0766
| 4
| 0
| 21
| 34.48
|
ON=C1CC2CNC1C(O)S2(=O)=O
|
O=S1(=O)C2CNC(C(=NO)C2)C1O
| false
|
CCC1CC2CCC1C(C)C2(C)C
|
N=C1CC2CNC1CS2(=O)=O
| 206.223
| 44.3438
| -1.7061
| 6
| 3
| 23
| 98.99
|
CC#CC1=CC(CC#N)=C(CO)S1
|
CC#Cc1cc(CC#N)c(CO)s1
| false
|
CCCC1CC(CC)C(CCC)C1
|
c1ccsc1
| 191.255
| 52.1108
| 1.67788
| 3
| 1
| 22
| 44.02
|
CCCCNS(=O)(=O)COCCC
|
CCCCNS(=O)(=O)COCCC
| true
|
CCCCCC(C)(C)CCCCC
| 209.311
| 52.9405
| 1.09
| 3
| 1
| 32
| 55.4
|
|
CNC1=NC(OC)=C(O1)S(N)(=O)=O
|
CNc1nc(OC)c(S(N)(=O)=O)o1
| false
|
CCC1CC(CC)C(C(C)(C)C)C1
|
c1cocn1
| 207.211
| 43.9749
| -0.6277
| 6
| 2
| 22
| 107.45
|
OCC1=C(SC(C=C)=C1Cl)C1CN1
|
C=Cc1sc(C2CN2)c(CO)c1Cl
| false
|
CCC1CC(C2CC2)C(CC)C1C
|
c1csc(C2CN2)c1
| 215.705
| 56.0865
| 2.1811
| 3
| 2
| 23
| 42.17
|
NC1=CC(=O)C(O)(C1)C1=NN=CS1
|
NC1=CC(=O)C(O)(c2nncs2)C1
| false
|
CC1CC(C)C(C)(C2CCCC2)C1
|
O=C1C=CCC1c1nncs1
| 197.219
| 45.7002
| -0.4589
| 6
| 2
| 20
| 89.1
|
NS(=O)(=O)C1=CC(CC=C)C(O)C1
|
C=CCC1C=C(S(N)(=O)=O)CC1O
| false
|
CCCC1CC(C(C)(C)C)CC1C
|
C1=CCCC1
| 203.263
| 50.118
| 0.1157
| 3
| 2
| 26
| 80.39
|
CN1C=C(C)C(Cl)=C1COC1CC1
|
Cc1cn(C)c(COC2CC2)c1Cl
| false
|
CC1CC(C)C(CCC2CC2)C1C
|
c1c[nH]c(COC2CC2)c1
| 199.681
| 52.971
| 2.66592
| 2
| 0
| 27
| 14.16
|
CC1OC2CCC1C1=CSN=C1O2
|
CC1OC2CCC1c1csnc1O2
| false
|
CC1CC2CCC1C1CCCC1C2
|
c1snc2c1C1CCC(OC1)O2
| 197.259
| 49.052
| 2.1441
| 4
| 0
| 24
| 31.35
|
OC1(CN2N=CCC12)C1=CSN=C1
|
OC1(c2cnsc2)CN2N=CCC21
| false
|
CC1(C2CCCC2)CC2CCCC21
|
C1=NN2CC(c3cnsc3)C2C1
| 195.247
| 49.6138
| 0.4044
| 5
| 1
| 22
| 48.72
|
CCC1(CCS1(=O)=O)C(=O)C1CC1
|
CCC1(C(=O)C2CC2)CCS1(=O)=O
| false
|
CCC1(C(C)C2CC2)CCC1(C)C
|
O=C(C1CC1)C1CCS1(=O)=O
| 202.275
| 49.1568
| 0.9328
| 3
| 0
| 27
| 51.21
|
NCC=C(C1CC1)C1=CNC(=O)S1
|
NCC=C(c1c[nH]c(=O)s1)C1CC1
| false
|
CCCC(C1CC1)C1CCC(C)C1
|
C=C(c1c[nH]c(=O)s1)C1CC1
| 196.275
| 54.6951
| 1.1885
| 3
| 2
| 25
| 58.88
|
CC1=CC(N)CC1C1=NC(=O)NS1
|
CC1=CC(N)CC1c1nc(=O)[nH]s1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
O=c1nc(C2C=CCC2)s[nH]1
| 197.263
| 51.8251
| 0.5923
| 4
| 2
| 24
| 71.77
|
CC(C=CC1=CC(=N)SN1)C1CN1
|
CC(C=Cc1cc(=N)s[nH]1)C1CN1
| false
|
CC1CCC(CCC(C)C2CC2)C1
|
N=c1cc(C=CCC2CN2)[nH]s1
| 195.291
| 54.5131
| 1.17677
| 3
| 3
| 26
| 61.58
|
CC1CC(CC1(C)NC(N)=S)C=O
|
CC1CC(C=O)CC1(C)NC(N)=S
| false
|
CCC1CC(C)C(C)(CC(C)C)C1
|
C1CCCC1
| 200.307
| 56.2781
| 0.8233
| 2
| 2
| 29
| 55.12
|
COC(C)(C)C1NC(=S)N(N)C1=O
|
COC(C)(C)C1NC(=S)N(N)C1=O
| true
|
CCC(C)(C)C1CC(C)C(C)C1C
|
O=C1CNC(=S)N1
| 203.267
| 51.6431
| -0.6296
| 4
| 2
| 26
| 67.59
|
OS(=O)(=O)C(=O)CN1CCNC1=N
|
N=C1NCCN1CC(=O)S(=O)(=O)O
| false
|
CC1CCCC1CC(C)C(C)(C)C
|
N=C1NCCN1
| 207.211
| 43.858
| -1.75923
| 4
| 3
| 22
| 110.56
|
NC1CNC(=S)NNC1(CO)C=C
|
C=CC1(CO)NNC(=S)NCC1N
| false
|
CCC1(CC)CCC(C)CCC1C
|
S=C1NCCCNN1
| 202.283
| 54.8613
| -1.7869
| 4
| 5
| 27
| 82.34
|
OC1CN(CC2=CCCS2(=O)=O)C1
|
O=S1(=O)CCC=C1CN1CC(O)C1
| false
|
CC1CC(CC2CCCC2(C)C)C1
|
O=S1(=O)CCC=C1CN1CCC1
| 203.263
| 48.9336
| -0.6347
| 4
| 1
| 26
| 57.61
|
O=S1(=O)OCC11NN=C2NCCC12
|
O=S1(=O)OCC12NN=C1NCCC12
| false
|
CC1(C)CCC12CCC1CCCC12
|
O=S1(=O)OCC12NN=C1NCCC12
| 203.223
| 44.2832
| -1.4311
| 6
| 2
| 22
| 79.79
|
CC1=C(SC(C(=O)C#C)=C1N)C#N
|
C#CC(=O)c1sc(C#N)c(C)c1N
| false
|
CCC(C)C1CC(CC)C(C)C1C
|
c1ccsc1
| 190.227
| 51.3469
| 1.3263
| 4
| 1
| 19
| 66.88
|
CC12CCC(C1)(C=C2)C1=NSC=N1
|
CC12C=CC(c3ncsn3)(CC1)C2
| false
|
CC12CCC(C3CCCC3)(CC1)C2
|
C1=CC2(c3ncsn3)CCC1C2
| 192.287
| 52.685
| 2.5359
| 3
| 0
| 25
| 25.78
|
OCC1=NC2=C(SC=C2)C(O)CN1
|
OCC1=Nc2ccsc2C(O)CN1
| false
|
CCC1CCC(C)C2CCCC2C1
|
C1=Nc2ccsc2CCN1
| 198.247
| 51.4623
| 0.407
| 5
| 3
| 23
| 64.85
|
O=C1CCC2=C1C1CC(C2)S1(=O)=O
|
O=C1CCC2=C1C1CC(C2)S1(=O)=O
| true
|
CC1CCC2CC3CC(C12)C3(C)C
|
O=C1CCC2=C1C1CC(C2)S1(=O)=O
| 198.243
| 46.9968
| 0.6053
| 3
| 0
| 23
| 51.21
|
NN1C=CC(=C1O)C1=C(N)SC=C1
|
Nc1sccc1-c1ccn(N)c1O
| false
|
CC1CCC(C2CCCC2C)C1C
|
c1cc(-c2ccsc2)c[nH]1
| 195.247
| 53.9726
| 1.2182
| 5
| 3
| 22
| 77.2
|
ClC1=CSC2=C1NN1CCC1C2=C
|
C=C1c2scc(Cl)c2NN2CCC12
| false
|
CC1CCC2C(C)C3CCC3CC12
|
C=C1c2sccc2NN2CCC12
| 212.705
| 57.0967
| 2.8295
| 3
| 1
| 22
| 15.27
|
CNCC1=COS(=O)(=O)C=NOC1
|
CNCC1=COS(=O)(=O)C=NOC1
| true
|
CCCC1CCCCC(C)(C)CC1
|
O=S1(=O)C=NOCC=CO1
| 206.223
| 46.4585
| -0.5904
| 6
| 1
| 23
| 76.99
|
CCC12NCC1S(=O)(=O)COC=C2
|
CCC12C=COCS(=O)(=O)C1CN2
| false
|
CCC12CCCCC(C)(C)C1CC2
|
O=S1(=O)COC=CC2NCC21
| 203.263
| 48.8245
| 0.0232
| 4
| 1
| 26
| 55.4
|
NC1=CS(=O)(=O)C(CO)C(=O)NC1
|
NC1=CS(=O)(=O)C(CO)C(=O)NC1
| true
|
CCC1C(C)CCC(C)CC1(C)C
|
O=C1CS(=O)(=O)C=CCN1
| 206.223
| 45.0737
| -2.308
| 5
| 3
| 23
| 109.49
|
CN=C1NC(OC(=C)C=NN)=CS1
|
C=C(C=NN)Oc1csc(=NC)[nH]1
| false
|
CCCC(C)CC1CCC(CC)C1
|
N=c1[nH]ccs1
| 198.251
| 52.6041
| 0.4437
| 5
| 2
| 23
| 75.76
|
CCC1(O)C(=C)CC2=C1SC(C)=C2
|
C=C1Cc2cc(C)sc2C1(O)CC
| false
|
CCC1(C)C(C)CC2CC(C)CC21
|
C=C1Cc2ccsc2C1
| 194.299
| 56.0878
| 2.76642
| 2
| 1
| 27
| 20.23
|
CC1CC=C(CO)CNC(=S)N1N
|
CC1CC=C(CO)CNC(=S)N1N
| true
|
CCC1CCC(C)C(C)C(C)CC1
|
S=C1NCC=CCCN1
| 201.295
| 55.8749
| -0.2525
| 3
| 3
| 28
| 61.52
|
NCC1CC(COS(=O)(=O)NO)N1
|
NCC1CC(COS(=O)(=O)NO)N1
| true
|
CCC1CC(CCC(C)(C)CC)C1
|
C1CNC1
| 211.243
| 44.1771
| -2.0842
| 6
| 4
| 26
| 113.68
|
ON=C1SN=C(C=C)N1C=CC#C
|
C#CC=Cn1c(C=C)nsc1=NO
| false
|
CCCCC1C(CC)CCC1CC
|
N=c1[nH]cns1
| 193.231
| 51.7075
| 0.9814
| 5
| 1
| 20
| 50.41
|
CN(C)C(=S)N(C=O)C1=CSN=C1
|
CN(C)C(=S)N(C=O)c1cnsc1
| false
|
CCC(C1CCCC1)C(C)C(C)C
|
c1cnsc1
| 215.303
| 56.942
| 0.9524
| 4
| 0
| 22
| 36.44
|
CNN1C(=C)C=C(NC1=S)C(C)=C
|
C=C(C)C1=CC(=C)N(NC)C(=S)N1
| false
|
CCC1C(C)CC(C(C)C)CC1C
|
C=C1C=CNC(=S)N1
| 195.291
| 58.6694
| 1.2846
| 2
| 2
| 26
| 27.3
|
CCC1=CNC(=S)NCCC(=C)C1
|
C=C1CCNC(=S)NC=C(CC)C1
| false
|
CCC1CCC(C)CCCC(C)C1
|
C=C1CC=CNC(=S)NCC1
| 196.319
| 60.4844
| 2.0944
| 1
| 2
| 29
| 24.06
|
COC=C(C)C1=C(N)C=C(S1)C=O
|
COC=C(C)c1sc(C=O)cc1N
| false
|
CCCC(C)C1CC(CC)CC1C
|
c1ccsc1
| 197.259
| 54.7789
| 2.15
| 4
| 1
| 24
| 52.32
|
CC12CS(=O)(=O)NN=CN1C2C#C
|
C#CC1N2C=NNS(=O)(=O)CC12C
| false
|
CCC1C2CCCC(C)(C)CC12C
|
O=S1(=O)CC2CN2C=NN1
| 199.235
| 48.2795
| -1.0612
| 4
| 1
| 22
| 61.54
|
O=S1(=O)N=CC2=NCC=CC=NN12
|
O=S1(=O)N=CC2=NCC=CC=NN21
| false
|
CC1(C)CCC2CCCCCCC21
|
O=S1(=O)N=CC2=NCC=CC=NN21
| 198.207
| 49.1848
| -0.4283
| 4
| 0
| 19
| 74.46
|
NN1C(=C)C(=C)C2CN=CN2C1=S
|
C=C1C(=C)N(N)C(=S)N2C=NCC12
| false
|
CC1C(C)C(C)C2CCCC2C1C
|
C=C1NC(=S)N2C=NCC2C1=C
| 194.263
| 55.8904
| 0.243
| 3
| 1
| 23
| 44.86
|
CN(C(N)=S)C(C)=CCCCC#C
|
C#CCCCC=C(C)N(C)C(N)=S
| false
|
CCCCCCC(C)C(C)C(C)C
| 196.319
| 60.9894
| 1.8691
| 1
| 1
| 29
| 29.26
|
|
C=C1OCS(=O)(=O)C1=CNCC=O
|
C=C1OCS(=O)(=O)C1=CNCC=O
| true
|
CCCCCC1C(C)CCC1(C)C
|
C=C1OCS(=O)(=O)C1=C
| 203.219
| 46.1615
| -0.4675
| 5
| 1
| 22
| 72.47
|
ON=C1N(C=O)C=CC(Cl)=C1C#C
|
C#Cc1c(Cl)ccn(C=O)c1=NO
| false
|
CCC1CCC(C)C(CC)C1CC
|
N=c1cccc[nH]1
| 196.593
| 46.875
| 0.451
| 4
| 1
| 18
| 54.59
|
CC1NC(C2CN2)C2=C1SN=C2N
|
CC1NC(C2CN2)c2c(N)nsc21
| false
|
CC1CC(C2CC2)C2C(C)CCC12
|
c1nsc2c1C(C1CN1)NC2
| 196.279
| 52.6088
| 0.4024
| 5
| 3
| 25
| 72.88
|
COC1C=NN2C(C#C)S(=O)(=O)C12
|
C#CC1N2N=CC(OC)C2S1(=O)=O
| false
|
CCC1CCC2C(CC)C(C)(C)C12
|
O=S1(=O)CN2N=CCC21
| 200.219
| 46.4568
| -0.9834
| 5
| 0
| 21
| 58.97
|
CC1=C(O)C2=C(N1)N(C=C2Cl)N=C
|
C=Nn1cc(Cl)c2c(O)c(C)[nH]c21
| false
|
CCC1CC(C)C2C(C)C(C)CC12
|
c1cc2cc[nH]c2[nH]1
| 197.625
| 52.6475
| 2.10052
| 3
| 2
| 21
| 53.31
|
OCC1=C2N3C=C(O)N=C3C2=NS1
|
OCc1snc2c1-n1cc(O)nc1-2
| false
|
CCC1CCC2C3CC(C)CC3C12
|
c1cn2c(n1)-c1nscc1-2
| 195.203
| 45.8176
| 0.5071
| 6
| 2
| 18
| 71.17
|
CN1CC2CC(CO)C2S(=O)(=O)N1
|
CN1CC2CC(CO)C2S(=O)(=O)N1
| true
|
CCC1CC2CC(C)CC(C)(C)C12
|
O=S1(=O)NNCC2CCC21
| 206.267
| 47.1563
| -1.2368
| 4
| 2
| 27
| 69.64
|
O=CCN1C2CCC1(C#C)S2(=O)=O
|
C#CC12CCC(N1CC=O)S2(=O)=O
| false
|
CCCC1C2CCC1(CC)C2(C)C
|
O=S1(=O)C2CCC1N2
| 199.231
| 46.2758
| -0.6349
| 4
| 0
| 22
| 54.45
|
CC1=C2CC3CC3C=NN=C1SN2
|
CC1=C2CC3CC3C=NN=C1SN2
| true
|
CC1C2CCCC3CC3CC1CC2
|
C1=NN=C2C=C(CC3CC13)NS2
| 193.275
| 55.5677
| 1.9359
| 4
| 1
| 24
| 36.75
|
O=S1(=O)C2NC2COC2=NNC=C12
|
O=S1(=O)c2c[nH]nc2OCC2NC21
| false
|
CC1(C)C2CCCC2CCC2CC21
|
O=S1(=O)c2c[nH]nc2OCC2NC21
| 201.207
| 41.9802
| -1.1263
| 5
| 2
| 20
| 93.99
|
CCCC1(CN1)S(=O)(=O)NN=CC
|
CC=NNS(=O)(=O)C1(CCC)CN1
| false
|
CCCCC(C)(C)C1(CCC)CC1
|
C1CN1
| 205.283
| 51.8632
| 0.0111
| 4
| 2
| 28
| 80.47
|
O=CC1C2CCN1CS(=O)(=O)CN2
|
O=CC1C2CCN1CS(=O)(=O)CN2
| true
|
CCC1C2CCC1CC(C)(C)CC2
|
O=S1(=O)CNC2CCN(C2)C1
| 204.251
| 46.7525
| -1.4388
| 5
| 1
| 25
| 66.48
|
CC1=NC2=C(S1)C1OCC=C1C=C2
|
Cc1nc2c(s1)C1OCC=C1C=C2
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1=Cc2ncsc2C2OCC=C12
| 191.255
| 52.661
| 2.47602
| 3
| 0
| 22
| 22.12
|
COC1=NC(=O)C2=NCS(=O)(=O)N12
|
COC1=NC(=O)C2=NCS(=O)(=O)N12
| true
|
CCC1CC(C)C2CCC(C)(C)C12
|
O=C1N=CN2C1=NCS2(=O)=O
| 203.179
| 42.5118
| -1.4696
| 5
| 0
| 18
| 88.4
|
CC(CS(C)(=O)=O)C(=CN)C(N)=N
|
CC(CS(C)(=O)=O)C(=CN)C(=N)N
| false
|
CCC(C(C)C)C(C)CC(C)(C)C
| 205.283
| 53.0593
| -0.55433
| 4
| 3
| 28
| 110.03
|
|
OC1CC(=O)C1CCC1=CN=CS1
|
O=C1CC(O)C1CCc1cncs1
| false
|
CC1CC(C)C1CCC1CCCC1
|
O=C1CCC1CCc1cncs1
| 197.259
| 49.5558
| 1.0256
| 4
| 1
| 24
| 50.19
|
CC1=C(CS(=O)(=O)CC(=O)C1)C=O
|
CC1=C(C=O)CS(=O)(=O)CC(=O)C1
| false
|
CCC1CC(C)(C)CC(C)CC1C
|
O=C1CC=CCS(=O)(=O)C1
| 202.231
| 47.0418
| -0.1106
| 4
| 0
| 23
| 68.28
|
CC(C1=NSN=N1)C(C)(C)C(O)=O
|
CC(c1nnsn1)C(C)(C)C(=O)O
| false
|
CC(C)C(C)(C)C(C)C1CCCC1
|
c1nnsn1
| 201.251
| 47.5358
| 1.1474
| 5
| 1
| 24
| 75.97
|
CC1=CSN=C1C1CC1CNC=N
|
Cc1csnc1C1CC1CNC=N
| false
|
CCCCC1CC1C1CCCC1C
|
c1cc(C2CC2)ns1
| 195.291
| 54.4854
| 1.75169
| 3
| 2
| 26
| 48.77
|
CCC(=C)C1=C(N)N=C(S1)C=NN
|
C=C(CC)c1sc(C=NN)nc1N
| false
|
CCCC1CC(C)C(C(C)CC)C1
|
c1cscn1
| 196.279
| 57.6328
| 1.4411
| 5
| 2
| 25
| 77.29
|
NC1=C2C(=C)C3(CCC3)OC2=CS1
|
C=C1c2c(csc2N)OC12CCC2
| false
|
CC1CCC2CC3(CCC3)C(C)C12
|
C=C1c2cscc2OC12CCC2
| 193.271
| 54.9754
| 2.6586
| 3
| 1
| 24
| 35.25
|
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