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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1NC2=C(C)SC=C2C=NO1
|
CN=C1Nc2c(csc2C)C=NO1
| false
|
CCC1CCCC2CCC(C)C2C1
|
N=C1Nc2cscc2C=NO1
| 195.247
| 54.7167
| 1.81832
| 4
| 1
| 22
| 45.98
|
O=S1(=O)NOCC2=C1CCC1CC21
|
O=S1(=O)NOCC2=C1CCC1CC21
| true
|
CC1(C)CCCC2C3CC3CCC21
|
O=S1(=O)NOCC2=C1CCC1CC21
| 201.247
| 45.8645
| 0.535
| 3
| 1
| 24
| 55.4
|
NC=NNCC1(O)CC=CS1(=O)=O
|
NC=NNCC1(O)CC=CS1(=O)=O
| true
|
CCCCCC1(C)CCCC1(C)C
|
O=S1(=O)C=CCC1
| 205.239
| 48.3087
| -1.5012
| 5
| 3
| 24
| 104.78
|
CN1C2C(O)S(=O)(=O)N(N)CC12C
|
CN1C2C(O)S(=O)(=O)N(N)CC21C
| false
|
CC1CC2(C)C(C)C2C(C)C1(C)C
|
O=S1(=O)CC2NC2CN1
| 207.255
| 45.776
| -2.1034
| 5
| 2
| 26
| 86.64
|
CC1=C(Cl)C(N)=CC(C=C1O)=NN
|
Cc1c(O)cc(=NN)cc(N)c1Cl
| false
|
CCC1CC(C)C(C)C(C)C(C)C1
|
N=c1cccccc1
| 199.641
| 52.0166
| 0.71062
| 4
| 3
| 23
| 84.63
|
CC(C)(CO)C#CC1CCS1(=O)=O
|
CC(C)(C#CC1CCS1(=O)=O)CO
| false
|
CCC(C)(C)CCC1CCC1(C)C
|
O=S1(=O)CCC1
| 202.275
| 50.8346
| 0.1954
| 3
| 1
| 27
| 54.37
|
CC(ON=C)C(C=C)S(=O)(=O)NO
|
C=CC(C(C)ON=C)S(=O)(=O)NO
| false
|
CCCC(C)C(CC)C(C)(C)CC
| 208.239
| 47.923
| -0.1297
| 5
| 2
| 25
| 87.99
|
|
CC1(COS(=O)(=O)C1(O)C=C)C#C
|
C#CC1(C)COS(=O)(=O)C1(O)C=C
| false
|
CCC1(C)CCC(C)(C)C1(C)CC
|
O=S1(=O)CCCO1
| 202.231
| 46.9586
| -0.1395
| 4
| 1
| 23
| 63.6
|
CC1CC1N(C)C1=NSC(C=C)=N1
|
C=Cc1nc(N(C)C2CC2C)ns1
| false
|
CCC1CCC(C(C)C2CC2C)C1
|
c1nc(NC2CC2)ns1
| 195.291
| 55.972
| 2.0257
| 4
| 0
| 26
| 29.02
|
ON=CC1NC(=S)N2CC(C=O)C12
|
O=CC1CN2C(=S)NC(C=NO)C12
| false
|
CCCC1CC(C)C2CC(CC)C12
|
S=C1NCC2CCN12
| 199.235
| 49.8482
| -0.7976
| 4
| 2
| 22
| 64.93
|
CCC1=C(CC#C)CC2=C1SN=N2
|
C#CCC1=C(CC)c2snnc2C1
| false
|
CCCC1CC2CCCC2C1CC
|
C1=Cc2snnc2C1
| 190.271
| 54.274
| 2.2811
| 3
| 0
| 23
| 25.78
|
C=CCS(=O)(=O)COC=NNC=N
|
C=CCS(=O)(=O)COC=NNC=N
| true
|
CCCCCCCC(C)(C)CCC
| 205.239
| 50.3472
| -0.29873
| 5
| 2
| 24
| 91.61
|
|
CC1CCC=CC2=NSC=C2C1=C
|
C=C1c2csnc2C=CCCC1C
| false
|
CC1CCCCC2CCCC2C1C
|
C=C1CCCC=Cc2nscc21
| 191.299
| 58.58
| 3.5994
| 2
| 0
| 26
| 12.89
|
CC=CC1NN(C)C(=S)NC1=CC
|
CC=CC1NN(C)C(=S)NC1=CC
| true
|
CCCC1CC(C)C(C)CC1CC
|
C=C1CNNC(=S)N1
| 197.307
| 58.9914
| 1.1594
| 2
| 2
| 28
| 27.3
|
CN=C1N(CCO)SN=C1C1CO1
|
CN=c1c(C2CO2)nsn1CCO
| false
|
CCCC1CCC(C2CC2)C1CC
|
N=c1[nH]snc1C1CO1
| 201.251
| 47.3698
| -0.4613
| 6
| 1
| 24
| 62.94
|
CNC(C)CC(=O)NCS(C)(=O)=O
|
CNC(C)CC(=O)NCS(C)(=O)=O
| true
|
CCC(C)CC(C)CCC(C)(C)C
| 208.283
| 50.9922
| -0.8973
| 4
| 2
| 29
| 75.27
|
|
OCC(=O)CCC1=C(CO)N=CS1
|
O=C(CO)CCc1scnc1CO
| false
|
CCC(C)CCC1CCCC1CC
|
c1cscn1
| 201.247
| 48.4506
| 0.1294
| 5
| 2
| 24
| 70.42
|
O=S1(=O)NN=C2OC3OC12CC=C3
|
O=S1(=O)NN=C2OC3C=CCC21O3
| false
|
CC1(C)CCC2CC3CCCC21C3
|
O=S1(=O)NN=C2OC3C=CCC21O3
| 202.191
| 41.9365
| -0.738
| 5
| 1
| 19
| 76.99
|
CC(=CC#CCO)C1NCS1(=O)=O
|
CC(=CC#CCO)C1NCS1(=O)=O
| true
|
CCCCCC(C)C1CCC1(C)C
|
O=S1(=O)CNC1
| 201.247
| 49.3293
| -0.77
| 4
| 2
| 24
| 66.4
|
OCC(=C)C1=CSC=C1C#CC=O
|
C=C(CO)c1cscc1C#CC=O
| false
|
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 192.239
| 53.3808
| 1.304
| 3
| 1
| 21
| 37.3
|
OC12CC1NC(C=C2)S(=O)(=O)C#N
|
N#CS(=O)(=O)C1C=CC2(O)CC2N1
| false
|
CCC(C)(C)C1CCC2(C)CC2C1
|
C1=CC2CC2NC1
| 200.219
| 43.9513
| -1.12882
| 5
| 2
| 21
| 90.19
|
CN(C)N=C1CC(O)C2=C1N=NS2
|
CN(C)N=C1CC(O)c2snnc21
| false
|
CC(C)CC1CC(C)C2CCCC12
|
N=C1CCc2snnc21
| 198.251
| 49.7098
| 0.2409
| 6
| 1
| 23
| 61.61
|
CN1CCC=CCS(=O)(=O)C1(C)C
|
CN1CCC=CCS(=O)(=O)C1(C)C
| true
|
CC1CCCCCC(C)(C)C1(C)C
|
O=S1(=O)CC=CCCNC1
| 203.307
| 54.2528
| 1.029
| 3
| 0
| 30
| 37.38
|
CC1CC2CON=CCNC(=S)N12
|
CC1CC2CON=CCNC(=S)N12
| true
|
CC1CCCCCCC2CC(C)C12
|
S=C1NCC=NOCC2CCN12
| 199.279
| 54.7507
| 0.3397
| 3
| 1
| 26
| 36.86
|
CC1C2=C(CC(O)C1=C)OC(=O)S2
|
C=C1C(O)Cc2oc(=O)sc2C1C
| false
|
CC1CC2CC(C)C(C)C(C)C2C1
|
C=C1CCc2oc(=O)sc2C1
| 198.243
| 50.1208
| 1.278
| 4
| 1
| 23
| 50.44
|
CN1N=C(SC1=N)C(C)(C)CCO
|
Cn1nc(C(C)(C)CCO)sc1=N
| false
|
CCCC(C)(C)C1CC(C)C(C)C1
|
N=c1[nH]ncs1
| 201.295
| 51.6685
| 0.62107
| 5
| 2
| 28
| 61.9
|
NN=C1CC=C2C1CN(O)S2(=O)=O
|
NN=C1CC=C2C1CN(O)S2(=O)=O
| true
|
CCC1CCC2C1CC(C)C2(C)C
|
N=C1CC=C2C1CNS2(=O)=O
| 203.223
| 45.2247
| -0.7605
| 5
| 2
| 22
| 95.99
|
C=C(C=O)S(=O)(=O)NC1=CC=CC1
|
C=C(C=O)S(=O)(=O)NC1=CC=CC1
| true
|
CCC(C)C(C)(C)CC1CCCC1
|
C1=CCC=C1
| 199.231
| 49.0995
| 0.4622
| 3
| 1
| 22
| 63.24
|
CCN1SC(C(C)=CC)=C(N)C1=O
|
CC=C(C)c1sn(CC)c(=O)c1N
| false
|
CCC(C)C1CC(CC)C(C)C1C
|
O=c1ccs[nH]1
| 198.291
| 57.9904
| 1.9351
| 4
| 1
| 27
| 48.02
|
C=C1CON2SC(=O)C(C3CO3)=C12
|
C=C1COn2sc(=O)c(C3CO3)c21
| false
|
CC1CC2CCC(C)C2C1C1CC1
|
C=C1COn2sc(=O)c(C3CO3)c21
| 197.215
| 47.753
| 0.4365
| 5
| 0
| 20
| 43.76
|
CC1=CC(OC1)C1=NN=C(CN)S1
|
CC1=CC(c2nnc(CN)s2)OC1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
C1=CC(c2nncs2)OC1
| 197.263
| 50.2504
| 1.0144
| 5
| 1
| 24
| 61.03
|
CC1(C)NC2(CC(C2)S1(=O)=O)C#N
|
CC1(C)NC2(C#N)CC(C2)S1(=O)=O
| false
|
CCC12CC(C1)C(C)(C)C(C)(C)C2
|
O=S1(=O)CNC2CC1C2
| 200.263
| 47.5005
| 0.16528
| 4
| 1
| 25
| 69.96
|
CC1C(O)C11C2(CO2)COS1(=O)=O
|
CC1C(O)C12C1(CO1)COS2(=O)=O
| false
|
CC1C(C)C12C(C)(C)CCC21CC1
|
O=S1(=O)OCC2(CO2)C12CC2
| 206.219
| 41.4566
| -1.1352
| 5
| 1
| 23
| 76.13
|
OC1CC1NS(=O)(=O)C1=CC=NS1
|
O=S(=O)(NC1CC1O)c1ccns1
| false
|
CC1CC1CC(C)(C)C1CCCC1
|
O=S(=O)(NC1CC1)c1ccns1
| 220.275
| 46.8473
| -0.4454
| 5
| 2
| 21
| 79.29
|
NC(=S)NC(=O)C1(O)C2OC=CC12
|
NC(=S)NC(=O)C1(O)C2C=COC21
| false
|
CC(C)CC(C)C1(C)C2CCCC21
|
C1=CC2CC2O1
| 200.219
| 47.3809
| -1.3804
| 4
| 3
| 21
| 84.58
|
CCC(CC#C)C(O)C1=NN=NS1
|
C#CCC(CC)C(O)c1nnns1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1nnns1
| 197.263
| 49.8948
| 1.016
| 5
| 1
| 24
| 58.9
|
O=C1CS(=O)(=O)OCC2=CC=CC12
|
O=C1CS(=O)(=O)OCC2=CC=CC12
| true
|
CC1CC(C)(C)CCC2CCCC12
|
O=C1CS(=O)(=O)OCC2=CC=CC12
| 200.215
| 45.4588
| 0.0279
| 4
| 0
| 21
| 60.44
|
CC(C#C)C1=C(C)OC(C#N)=C1Cl
|
C#CC(C)c1c(C)oc(C#N)c1Cl
| false
|
CCC(C)C1C(C)CC(CC)C1C
|
c1ccoc1
| 193.633
| 50.418
| 2.8498
| 2
| 0
| 21
| 36.93
|
CCC(=CC)C1=CSC(C)=C1C=O
|
CC=C(CC)c1csc(C)c1C=O
| false
|
CCC(CC)C1CCC(C)C1CC
|
c1ccsc1
| 194.299
| 58.3855
| 3.68232
| 2
| 0
| 27
| 17.07
|
CN(C)CC(O)S(=O)(=O)N(C)C=N
|
CN(C)CC(O)S(=O)(=O)N(C)C=N
| true
|
CCC(C)C(C)(C)C(C)CC(C)C
| 209.271
| 50.0273
| -1.26493
| 5
| 2
| 28
| 84.7
|
|
CC12OC1C=NNCC#CS2(=O)=O
|
CC12OC1C=NNCC#CS2(=O)=O
| true
|
CC1(C)CCCCCCC2CC21C
|
O=S1(=O)C#CCNN=CC2OC21
| 200.219
| 46.4685
| -0.9339
| 5
| 1
| 21
| 71.06
|
CNC1(CNC(=S)NC1)C(C)OC
|
CNC1(C(C)OC)CNC(=S)NC1
| false
|
CCC(C)C1(CC)CCC(C)CC1
|
S=C1NCCCN1
| 203.311
| 56.8651
| -0.5428
| 3
| 3
| 30
| 45.32
|
CCC1=NNC(=O)C2=C1S(=O)(=O)N2
|
CCc1n[nH]c(=O)c2c1S(=O)(=O)N2
| false
|
CCC1CCC(C)C2CC(C)(C)C12
|
O=c1[nH]ncc2c1NS2(=O)=O
| 201.207
| 45.0442
| -0.5535
| 4
| 2
| 20
| 91.92
|
CNN1C(=S)NOC(C)(C=C)C1=N
|
C=CC1(C)ONC(=S)N(NC)C1=N
| false
|
CCC1C(C)CCC(C)(CC)C1C
|
N=C1CONC(=S)N1
| 200.267
| 54.0461
| 0.16447
| 4
| 3
| 25
| 60.38
|
COC1=C(N)SC2=C1OC(=C)C2=C
|
C=c1oc2c(OC)c(N)sc2c1=C
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
C=c1oc2ccsc2c1=C
| 195.243
| 55.3494
| 0.9057
| 4
| 1
| 22
| 48.39
|
OC1=CC2=CSC=C2N1N=CC=O
|
O=CC=Nn1c(O)cc2cscc21
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cc2cscc2[nH]1
| 194.215
| 51.4338
| 1.4412
| 5
| 1
| 19
| 54.59
|
NN1C2COC(=NO)C2CS1(=O)=O
|
NN1C2COC(=NO)C2CS1(=O)=O
| true
|
CCC1CCC2C1CC(C)(C)C2C
|
N=C1OCC2NS(=O)(=O)CC12
| 207.211
| 42.2647
| -1.6918
| 6
| 2
| 22
| 105.22
|
CC1NC2C1ONC(=S)NC2C#C
|
C#CC1NC(=S)NOC2C(C)NC12
| false
|
CCC1CC(C)CCC2C(C)CC12
|
S=C1NCC2NCC2ON1
| 197.263
| 52.7491
| -0.8736
| 3
| 3
| 24
| 45.32
|
CC1=CC(Cl)=C(OC2=COC=N2)O1
|
Cc1cc(Cl)c(Oc2cocn2)o1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
c1coc(Oc2cocn2)c1
| 199.593
| 45.032
| 3.02172
| 4
| 0
| 19
| 48.4
|
OCS(=O)(=O)CC(=C)C#CCC=C
|
C=CCC#CC(=C)CS(=O)(=O)CO
| false
|
CCCCCC(C)CC(C)(C)CC
| 200.259
| 52.6026
| 0.4867
| 3
| 1
| 25
| 54.37
|
|
COC1CS(=O)(=O)CC11OCC1=O
|
COC1CS(=O)(=O)CC12OCC2=O
| false
|
CCC1CC(C)(C)CC12CCC2C
|
O=C1COC12CCS(=O)(=O)C2
| 206.219
| 43.1408
| -1.2321
| 5
| 0
| 23
| 69.67
|
CC1C2ON=CC3C2CC3S1(=O)=O
|
CC1C2ON=CC3C2CC3S1(=O)=O
| true
|
CC1C2CCCC3C2CC3C1(C)C
|
O=S1(=O)CC2ON=CC3C2CC31
| 201.247
| 47.1318
| 0.1926
| 4
| 0
| 24
| 55.73
|
O=CCS(=O)(=O)NN1CC=CC1=O
|
O=CCS(=O)(=O)NN1CC=CC1=O
| true
|
CCCC(C)(C)CC1CCCC1C
|
O=C1C=CCN1
| 204.207
| 43.8395
| -1.5819
| 4
| 1
| 21
| 83.55
|
O=C1OC2=CN=C(S2)C(=O)CC#C1
|
O=C1C#CCC(=O)c2ncc(s2)O1
| false
|
CC1CCCC(C)C2CCC(C1)C2
|
O=C1C#CCC(=O)c2ncc(s2)O1
| 193.183
| 44.4725
| 0.6383
| 5
| 0
| 16
| 56.26
|
CCC1(CO)C(C)N1NS(N)(=O)=O
|
CCC1(CO)C(C)N1NS(N)(=O)=O
| true
|
CCC1(CC)C(C)C1CC(C)(C)C
|
C1CN1
| 209.271
| 47.6517
| -1.4603
| 4
| 3
| 28
| 95.43
|
CC(C)COCC1OC1S(O)(=O)=O
|
CC(C)COCC1OC1S(=O)(=O)O
| false
|
CC(C)CCCC1CC1C(C)(C)C
|
C1CO1
| 210.251
| 45.8666
| 0.2717
| 4
| 1
| 27
| 76.13
|
OCC1C(OC2=C1N=CS2)=CC#N
|
N#CC=C1Oc2scnc2C1CO
| false
|
CCCC1CC2CCCC2C1CC
|
C=C1Cc2ncsc2O1
| 194.215
| 46.2648
| 1.01888
| 5
| 1
| 19
| 66.14
|
NCC1(CC2=C1C(=N)SN2)C1CN1
|
N=c1s[nH]c2c1C(CN)(C1CN1)C2
| false
|
CCC1(C2CC2)CC2CCC(C)C21
|
N=c1s[nH]c2c1C(C1CN1)C2
| 196.279
| 50.7515
| -0.71993
| 4
| 4
| 25
| 87.6
|
CC1NN(C)S(=O)(=O)C11CNN=C1
|
CC1NN(C)S(=O)(=O)C12C=NNC2
| false
|
CC1CC(C)C2(CCCC2)C1(C)C
|
O=S1(=O)NNCC12C=NNC2
| 204.255
| 48.5062
| -1.5175
| 5
| 2
| 25
| 73.8
|
NC1C2OC(=O)N3C12CNS3(=O)=O
|
NC1C2OC(=O)N3C12CNS3(=O)=O
| true
|
CC1CC2C(C)C23CCC(C)(C)C13
|
O=C1OC2CC23CNS(=O)(=O)N13
| 205.195
| 39.7369
| -2.2651
| 5
| 2
| 20
| 101.73
|
CC12C=CCNC1C1OC1S2(=O)=O
|
CC12C=CCNC1C1OC1S2(=O)=O
| true
|
CC1(C)C2CC2C2CCCCC21C
|
O=S1(=O)C2C=CCNC2C2OC21
| 201.247
| 46.9165
| -0.5736
| 4
| 1
| 24
| 58.7
|
OC1CC(=CC(=C1)C#N)S(O)(=O)=O
|
N#CC1=CC(O)CC(S(=O)(=O)O)=C1
| false
|
CCC1CC(C)CC(C(C)(C)C)C1
|
C1=CCCC=C1
| 201.203
| 43.9514
| -0.02732
| 4
| 2
| 20
| 98.39
|
CCC1C2CC1C(C2)=NNC(N)=S
|
CCC1C2CC(=NNC(N)=S)C1C2
| false
|
CCC1C2CC(CCC(C)C)C1C2
|
N=C1CC2CC1C2
| 197.307
| 57.3511
| 1.2416
| 2
| 2
| 28
| 50.41
|
COCC1=C(NC(N)=S)C(Cl)=CS1
|
COCc1scc(Cl)c1NC(N)=S
| false
|
CCCC1CCC(C)C1CC(C)C
|
c1ccsc1
| 236.749
| 60.4501
| 2.2034
| 3
| 2
| 22
| 47.28
|
O=CC1OC2CC2C1C1=NSN=C1
|
O=CC1OC2CC2C1c1cnsn1
| false
|
CCC1CC2CC2C1C1CCCC1
|
c1nsnc1C1COC2CC21
| 196.231
| 45.482
| 0.6079
| 5
| 0
| 21
| 52.08
|
CC1=C2N(C=C(Cl)C=CC2=O)N=N1
|
Cc1nnn2cc(Cl)ccc(=O)c12
| false
|
CC1CCC(C)C2C(C)CCC2C1
|
O=c1ccccn2nncc12
| 195.609
| 49.004
| 1.05132
| 4
| 0
| 19
| 47.26
|
NC(=S)NN1C2C=CC3=CCCC123
|
NC(=S)NN1C2C=CC3=CCCC321
| false
|
CC(C)CC1C2CCC3CCCC321
|
C1=CC2NC23CCC=C13
| 193.275
| 54.7361
| 0.4476
| 2
| 2
| 24
| 41.06
|
CC1=C(Cl)C=C(N1)C1=CCC(=N)N1
|
Cc1[nH]c(C2=CCC(=N)N2)cc1Cl
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
N=C1CC=C(c2ccc[nH]2)N1
| 195.653
| 53.9961
| 2.28799
| 1
| 3
| 23
| 51.67
|
OCC(=O)CCS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)CCC(=O)CO
| false
|
CCCCC(C)(C)CCC(C)CC
| 205.235
| 47.3323
| -1.5095
| 4
| 2
| 24
| 83.47
|
|
CCS(=O)(=O)CNC1C(O)C1OC
|
CCS(=O)(=O)CNC1C(O)C1OC
| true
|
CCC1C(C)C1CCC(C)(C)CC
|
C1CC1
| 209.267
| 48.0553
| -1.2737
| 5
| 2
| 28
| 75.63
|
NC1COC2=CNC(=S)NCC2C1
|
NC1COC2=CNC(=S)NCC2C1
| true
|
CC1CCC2CCC(C)CC2CC1
|
S=C1NC=C2OCCCC2CN1
| 199.279
| 53.8538
| -0.3307
| 3
| 3
| 26
| 59.31
|
CC1=C(SC(=O)N1)C1C2CC1OC2
|
Cc1[nH]c(=O)sc1C1C2COC1C2
| false
|
CC1CC(C)C(C2C3CCC2C3)C1
|
O=c1[nH]cc(C2C3COC2C3)s1
| 197.259
| 50.2647
| 1.24712
| 3
| 1
| 24
| 42.09
|
CCOC(C)(CO)CCS(N)(=O)=O
|
CCOC(C)(CO)CCS(N)(=O)=O
| true
|
CCCC(C)(CC)CCC(C)(C)C
| 211.283
| 49.708
| -0.5475
| 4
| 2
| 30
| 89.62
|
|
NN1C2C(CC(=N)NC2=C)S1(=O)=O
|
C=C1NC(=N)CC2C1N(N)S2(=O)=O
| false
|
CC1CC(C)C2C(C)C(C)(C)C2C1
|
C=C1NC(=N)CC2C1NS2(=O)=O
| 202.239
| 47.1416
| -1.27303
| 4
| 3
| 23
| 99.28
|
NC(=S)N1N=CC2=C1NC(C2)C#C
|
C#CC1Cc2cnn(C(N)=S)c2N1
| false
|
CCC1CC2CCC(C(C)C)C2C1
|
c1n[nH]c2c1CCN2
| 192.247
| 54.3581
| -0.0554
| 4
| 2
| 21
| 55.87
|
O=S1(=O)CN2CC3NCC4C(C24)C13
|
O=S1(=O)CN2CC3NCC4C(C42)C31
| false
|
CC1(C)CC2CC3CCC4C2C4C31
|
O=S1(=O)CN2CC3NCC4C(C42)C31
| 200.263
| 46.8395
| -1.3571
| 4
| 1
| 25
| 49.41
|
CC12C(CC(N)=O)C1COS2(=O)=O
|
CC12C(COS1(=O)=O)C2CC(N)=O
| false
|
CC(C)CC1C2CCC(C)(C)C21C
|
O=S1(=O)OCC2CC21
| 205.235
| 44.0682
| -0.7735
| 4
| 1
| 24
| 86.46
|
CN(C)C(NC=C)=NC1=CSC=N1
|
C=CNC(=Nc1cscn1)N(C)C
| false
|
CCCC(CC1CCCC1)C(C)C
|
c1cscn1
| 196.279
| 56.2287
| 1.4253
| 3
| 1
| 25
| 40.52
|
COCC1OC1C1=C(O)C(Cl)=CN1
|
COCC1OC1c1[nH]cc(Cl)c1O
| false
|
CCCC1CC1C1CCC(C)C1C
|
c1c[nH]c(C2CO2)c1
| 203.625
| 46.9575
| 1.46
| 3
| 2
| 23
| 57.78
|
CC(C#C)C1CS(=O)(=O)C=C(N)N1
|
C#CC(C)C1CS(=O)(=O)C=C(N)N1
| false
|
CCC(C)C1CC(C)CC(C)(C)C1
|
O=S1(=O)C=CNCC1
| 200.263
| 50.9779
| -0.6001
| 4
| 2
| 25
| 72.19
|
O=S1(=O)N=CN2C3CC(CC12)C=C3
|
O=S1(=O)N=CN2C3C=CC(C3)CC21
| false
|
CC1(C)CCC2C3CCC(C3)CC21
|
O=S1(=O)N=CN2C3C=CC(C3)CC21
| 198.247
| 48.6908
| 0.3346
| 3
| 0
| 23
| 49.74
|
CC(C)C1(O)CS(=O)(=O)NC1C#N
|
CC(C)C1(O)CS(=O)(=O)NC1C#N
| true
|
CCC1CC(C)(C)CC1(C)C(C)C
|
O=S1(=O)CCCN1
| 204.251
| 46.1113
| -0.80132
| 4
| 2
| 25
| 90.19
|
CC1ON=C2C1NC(=S)N2CC#N
|
CC1ON=C2C1NC(=S)N2CC#N
| true
|
CCCC1C(C)CC2C(C)CCC12
|
S=C1NC2=NOCC2N1
| 196.235
| 49.8227
| -0.19912
| 4
| 1
| 21
| 60.65
|
COC1=CSN(CCN2CC2)C1=N
|
COc1csn(CCN2CC2)c1=N
| false
|
CCC1CCC(CCC2CC2)C1C
|
N=c1ccsn1CCN1CC1
| 199.279
| 51.1557
| 0.35327
| 5
| 1
| 26
| 41.02
|
CC1=NSN=C1NCC1CCC1N
|
Cc1nsnc1NCC1CCC1N
| false
|
CC1CCCC1CCC1CCC1C
|
c1nsnc1NCC1CCC1
| 198.295
| 53.8351
| 0.99572
| 5
| 2
| 27
| 63.83
|
CC1=CC2=NCC3=C(C=NS3)N2N1
|
CC1=CC2=NCc3sncc3N2N1
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1=CC2=NCc3sncc3N2N1
| 192.247
| 52.6247
| 1.2836
| 5
| 1
| 21
| 40.52
|
O=S1(=O)CC(=CO1)C#CC#CC#N
|
N#CC#CC#CC1=COS(=O)(=O)C1
| false
|
CCCCCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 193.183
| 44.1198
| -0.23932
| 4
| 0
| 16
| 67.16
|
CC(C)C(O)C(C)(O)C1=NC=NS1
|
CC(C)C(O)C(C)(O)c1ncns1
| false
|
CC(C)C(C)C(C)(C)C1CCCC1
|
c1ncsn1
| 202.279
| 50.3246
| 0.7625
| 5
| 2
| 27
| 66.24
|
CCC1(OS(=O)(=O)N(N)C1=C)C=C
|
C=CC1(CC)OS(=O)(=O)N(N)C1=C
| false
|
CCC1(CC)CC(C)(C)C(C)C1C
|
C=C1COS(=O)(=O)N1
| 204.251
| 48.3902
| 0.2856
| 4
| 1
| 25
| 72.63
|
CC(=C)N1SC(=NN)N=C1OC=C
|
C=COc1nc(=NN)sn1C(=C)C
| false
|
CCCC1CC(CC)CC1C(C)C
|
N=c1nc[nH]s1
| 198.251
| 51.6834
| 0.7319
| 6
| 1
| 23
| 65.43
|
CC1=CC=C2NNC(=S)NNC2=C1
|
Cc1ccc2[nH][nH]c(=S)[nH][nH]c2c1
| false
|
CC1CCC2CCC(C)CC2CC1
|
S=c1[nH][nH]c2ccccc2[nH][nH]1
| 194.263
| 54.5498
| 2.31451
| 1
| 4
| 23
| 63.16
|
NN=C1SC2=C(S1)C(CCO2)C=C
|
C=CC1CCOc2sc(=NN)sc21
| false
|
CCC1CC2CCCC(CC)C2C1
|
N=c1sc2c(s1)OCCC2
| 214.315
| 54.9964
| 1.6361
| 5
| 1
| 23
| 47.61
|
CCC1NC1C(=C(C)C)S(O)(=O)=O
|
CCC1NC1C(=C(C)C)S(=O)(=O)O
| false
|
CCC1CC1C(C(C)C)C(C)(C)C
|
C1CN1
| 205.279
| 50.9253
| 0.9185
| 3
| 2
| 28
| 76.31
|
CC1NC1C1=C(C)SC(NC=N)=C1
|
Cc1sc(NC=N)cc1C1NC1C
| false
|
CCCC1CC(C)C(C2CC2C)C1
|
c1cc(C2CN2)cs1
| 195.291
| 56.8011
| 2.10829
| 3
| 3
| 26
| 57.82
|
CCC(C)(CS(C)(=O)=O)C1NC1C
|
CCC(C)(CS(C)(=O)=O)C1NC1C
| true
|
CCC(C)(CC(C)(C)C)C1CC1C
|
C1CN1
| 205.323
| 54.4945
| 0.8076
| 3
| 1
| 32
| 56.08
|
CN1SN=CC1=NN=CC#CCO
|
Cn1sncc1=NN=CC#CCO
| false
|
CCCCCCCC1CCCC1C
|
N=c1cns[nH]1
| 196.235
| 50.0018
| -0.6362
| 6
| 1
| 21
| 62.77
|
CS(=O)(=O)C(=O)C1COC(C1)C=O
|
CS(=O)(=O)C(=O)C1COC(C=O)C1
| false
|
CCC1CCC(C(C)C(C)(C)C)C1
|
C1CCOC1
| 206.219
| 43.7618
| -0.8384
| 5
| 0
| 23
| 77.51
|
CC1C=CC(=O)N(C1C)C(=S)NN
|
CC1C=CC(=O)N(C(=S)NN)C1C
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
O=C1C=CCCN1
| 199.279
| 54.5331
| 0.1576
| 3
| 2
| 26
| 58.36
|
COCC1(N)C(N)C1(C)S(O)(=O)=O
|
COCC1(N)C(N)C1(C)S(=O)(=O)O
| false
|
CCCC1(C)C(C)C1(C)C(C)(C)C
|
C1CC1
| 210.255
| 46.7234
| -1.6823
| 5
| 3
| 27
| 115.64
|
CCC1=NOC(CC1)S(=O)(=O)CO
|
CCC1=NOC(S(=O)(=O)CO)CC1
| false
|
CCC1CCC(C(C)(C)CC)CC1
|
C1=NOCCC1
| 207.251
| 47.8386
| 0.2535
| 5
| 1
| 26
| 75.96
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.