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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)SC2=C1C(=C)C(O2)=NO
|
C=C1C(=NO)Oc2sc(=O)n(C)c21
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
C=C1C(=N)Oc2sc(=O)[nH]c21
| 198.203
| 48.4435
| 0.6401
| 6
| 1
| 19
| 63.82
|
CC1(N)C(O)CS(=O)(=O)OC11CC1
|
CC1(N)C(O)CS(=O)(=O)OC12CC2
| false
|
CC1CC(C)(C)CC2(CC2)C1(C)C
|
O=S1(=O)CCCC2(CC2)O1
| 207.251
| 45.436
| -1.0427
| 5
| 2
| 26
| 89.62
|
NC1CC2=C(SC=N2)C(OC=O)=C1
|
NC1C=C(OC=O)c2scnc2C1
| false
|
CCCC1CC(C)CC2CCCC12
|
C1=Cc2scnc2CC1
| 196.231
| 48.9194
| 0.5404
| 5
| 1
| 21
| 65.21
|
OC1C2CN3SN=C(C#C)C3=NC12
|
C#CC1=NSN2CC3C(O)C3N=C12
| false
|
CCC1CCC2CC3C(C)C3CC12
|
C1=NSN2CC3CC3N=C12
| 193.231
| 51.2848
| -0.2892
| 5
| 1
| 20
| 48.19
|
CCC1(C)CC(O)CCS(=O)(=O)C1
|
CCC1(C)CC(O)CCS(=O)(=O)C1
| true
|
CCC1(C)CC(C)CCC(C)(C)C1
|
O=S1(=O)CCCCCC1
| 206.307
| 52.2926
| 0.9722
| 3
| 1
| 31
| 54.37
|
ON=CC(=C)C12CC1S(=O)(=O)CC2
|
C=C(C=NO)C12CCS(=O)(=O)C1C2
| false
|
CCCC(C)C12CCC(C)(C)C1C2
|
O=S1(=O)CCC2CC21
| 201.247
| 48.6603
| 0.5798
| 4
| 1
| 24
| 66.73
|
CCC(OS(=O)(=O)NCCN)C=C
|
C=CC(CC)OS(=O)(=O)NCCN
| false
|
CCCCC(C)(C)CC(CC)CC
| 208.283
| 51.3379
| -0.2393
| 4
| 2
| 29
| 81.42
|
|
O=S1(=O)OC=CC2CCC1(O2)C#N
|
N#CC12CCC(C=COS1(=O)=O)O2
| false
|
CCC12CCC(CCCC1(C)C)C2
|
O=S1(=O)OC=CC2CCC1O2
| 201.203
| 41.5958
| 0.25898
| 5
| 0
| 20
| 76.39
|
NC1=NC=CC(CO)S(=O)(=O)C1O
|
NC1=NC=CC(CO)S(=O)(=O)C1O
| true
|
CCC1CCCC(C)C(C)C1(C)C
|
O=S1(=O)CC=CN=CC1
| 206.223
| 46.5628
| -2.035
| 6
| 3
| 23
| 112.98
|
NC(=N)C1=C(N=NS1)C1CCOC1
|
N=C(N)c1snnc1C1CCOC1
| false
|
CC(C)C1CCCC1C1CCCC1
|
c1snnc1C1CCOC1
| 198.251
| 49.1021
| 0.32607
| 5
| 2
| 23
| 84.88
|
CC1NC2CCN(OC12)C(=S)NO
|
CC1NC2CCN(C(=S)NO)OC12
| false
|
CCC(C)C1CCC2CC(C)C2C1
|
C1CC2NCC2ON1
| 203.267
| 50.1019
| -0.3837
| 4
| 3
| 26
| 56.76
|
CON(C(N)=S)C1=CC=CCCC1
|
CON(C(N)=S)C1=CC=CCCC1
| true
|
CCC(C(C)C)C1CCCCCC1
|
C1=CCCCC=C1
| 198.291
| 56.7074
| 1.7174
| 2
| 1
| 27
| 38.49
|
CCC(=C)ON1C(C)=CSC1=NO
|
C=C(CC)On1c(C)csc1=NO
| false
|
CCC(C)CC1C(C)CCC1CC
|
N=c1[nH]ccs1
| 200.263
| 50.4065
| 1.50022
| 5
| 1
| 25
| 46.75
|
CC1(C)ON(C=O)C2C1NS2(=O)=O
|
CC1(C)ON(C=O)C2C1NS2(=O)=O
| true
|
CCC1CC(C)(C)C2CC(C)(C)C12
|
O=S1(=O)NC2CONC21
| 206.223
| 42.6985
| -1.2037
| 4
| 1
| 23
| 75.71
|
CC(C#N)=C(CO)C1=CSC(C)=N1
|
CC(C#N)=C(CO)c1csc(C)n1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
c1cscn1
| 194.259
| 52.1438
| 1.7409
| 4
| 1
| 23
| 56.91
|
CONC=C1NN=CC(=O)S1(=O)=O
|
CONC=C1NN=CC(=O)S1(=O)=O
| true
|
CCCCC1CCCC(C)C1(C)C
|
C=C1NN=CC(=O)S1(=O)=O
| 205.195
| 43.7822
| -1.5333
| 7
| 2
| 20
| 96.86
|
CC(CS(N)(=O)=O)OC1(CN)CC1
|
CC(CS(N)(=O)=O)OC1(CN)CC1
| true
|
CCC1(CC(C)CC(C)(C)C)CC1
|
C1CC1
| 208.283
| 49.5406
| -0.8287
| 4
| 2
| 29
| 95.41
|
CC1C2CC3CC2S(=O)(=O)N(O)C13
|
CC1C2CC3CC2S(=O)(=O)N(O)C31
| false
|
CC1C2CC3CC2C(C)(C)C(C)C31
|
O=S1(=O)NC2CC3CC2CC31
| 203.263
| 45.4993
| 0.4341
| 3
| 1
| 26
| 57.61
|
NC1=C2C(=O)C3NC3(C=C)C2=CS1
|
C=CC12NC1C(=O)c1c2csc1N
| false
|
CCC12CC1C(C)C1C(C)CCC12
|
O=C1c2cscc2C2NC12
| 192.243
| 51.8606
| 0.8797
| 4
| 2
| 21
| 65.03
|
CN(C(N)=S)S(=O)(=O)CC1CCC1
|
CN(C(N)=S)S(=O)(=O)CC1CCC1
| true
|
CC(C)C(C)C(C)(C)CC1CCC1
|
C1CCC1
| 222.335
| 55.6762
| 0.2917
| 3
| 1
| 27
| 63.4
|
O=CC1=C(SC=C1C#C)C#CC#N
|
C#Cc1csc(C#CC#N)c1C=O
| false
|
CCCCC1CCC(CC)C1CC
|
c1ccsc1
| 185.207
| 50.1325
| 1.41698
| 3
| 0
| 16
| 40.86
|
CC(C1CC1N)N1NC(=O)SC1=O
|
CC(C1CC1N)n1[nH]c(=O)sc1=O
| false
|
CC1CC(C)C(C(C)C2CC2C)C1
|
O=c1[nH]n(CC2CC2)c(=O)s1
| 201.251
| 49.9931
| -0.4937
| 5
| 2
| 24
| 80.88
|
ClC1=C2C=CCOC2=NC(=O)C=C1
|
O=c1ccc(Cl)c2c(n1)OCC=C2
| false
|
CC1CCC(C)C2CCCCC2C1
|
O=c1cccc2c(n1)OCC=C2
| 195.605
| 50.046
| 1.5008
| 3
| 0
| 19
| 39.19
|
CC1=CCCNN=C(N1)S(O)(=O)=O
|
CC1=CCCNN=C(S(=O)(=O)O)N1
| false
|
CC1CCCCCC(C(C)(C)C)C1
|
C1=CNC=NNCC1
| 205.239
| 48.496
| -0.3681
| 5
| 3
| 24
| 90.79
|
CC1CS(=O)(=O)N2OCC(CN)=C12
|
CC1CS(=O)(=O)N2OCC(CN)=C12
| true
|
CCC1CCC2C1C(C)CC2(C)C
|
O=S1(=O)CCC2=CCON21
| 204.251
| 46.8222
| -0.5741
| 4
| 1
| 25
| 72.63
|
ONC(=S)NC1C=CC2CCCC12
|
ONC(=S)NC1C=CC2CCCC21
| false
|
CCC(C)CC1CCC2CCCC21
|
C1=CC2CCCC2C1
| 198.291
| 54.4149
| 1.1944
| 2
| 3
| 27
| 44.29
|
CC12CS(=O)(=O)C(NN=C1)C(=O)N2
|
CC12C=NNC(C(=O)N1)S(=O)(=O)C2
| false
|
CC1CC2(C)CCCC1C(C)(C)C2
|
O=C1NC2C=NNC1S(=O)(=O)C2
| 203.223
| 45.7502
| -1.7952
| 5
| 2
| 22
| 87.63
|
CC1OCC23COC12S(=O)(=O)OC3
|
CC1OCC23COC12S(=O)(=O)OC3
| true
|
CC1CCC23CCC(C)(C)C12CC3
|
O=S1(=O)OCC23COCC21OC3
| 206.219
| 41.4018
| -0.522
| 5
| 0
| 23
| 61.83
|
ClC1=C2NC(CCN2OC1=O)C=C
|
C=CC1CCn2oc(=O)c(Cl)c2N1
| false
|
CCC1CCC2CC(C)C(C)C2C1
|
O=c1cc2n(o1)CCCN2
| 200.625
| 50.2027
| 1.4649
| 4
| 1
| 22
| 47.17
|
CNN1C(C=O)C(N(C)C)S1(=O)=O
|
CNN1C(C=O)C(N(C)C)S1(=O)=O
| true
|
CCC1C(CC)C(C)(C)C1C(C)C
|
O=S1(=O)CCN1
| 207.255
| 47.1455
| -1.7786
| 5
| 1
| 26
| 69.72
|
CC1=CCC2=C1C=C(CNN=C)S2
|
C=NNCc1cc2c(s1)CC=C2C
| false
|
CCCCC1CC2CCC(C)C2C1
|
C1=Cc2ccsc2C1
| 192.287
| 58.0627
| 2.4127
| 3
| 1
| 25
| 24.39
|
ON1CC23C=NOC2C3CNC1=S
|
ON1CC23C=NOC2C3CNC1=S
| true
|
CC1CCC2C3CCCC32CC1C
|
S=C1NCC2C3ON=CC23CN1
| 199.235
| 48.3812
| -0.4335
| 4
| 2
| 22
| 57.09
|
CC1C(C1(C)O)S(=O)(=O)NC(N)=O
|
CC1C(S(=O)(=O)NC(N)=O)C1(C)O
| false
|
CC(C)CC(C)(C)C1C(C)C1(C)C
|
C1CC1
| 208.239
| 45.2147
| -1.2462
| 4
| 3
| 25
| 109.49
|
CC1C2COCC1(C2C)S(O)(=O)=O
|
CC1C2COCC1(S(=O)(=O)O)C2C
| false
|
CC1C2CCCC1(C(C)(C)C)C2C
|
C1OCC2CC1C2
| 206.263
| 46.9166
| 0.5452
| 3
| 1
| 27
| 63.6
|
NC=C1OCCNCC(O)S1(=O)=O
|
NC=C1OCCNCC(O)S1(=O)=O
| true
|
CCC1CCCCCC(C)C1(C)C
|
C=C1OCCNCCS1(=O)=O
| 208.239
| 46.0187
| -1.903
| 6
| 3
| 25
| 101.65
|
CC1=NSC2=C1C1(CCC2O1)C#N
|
Cc1nsc2c1C1(C#N)CCC2O1
| false
|
CCC12CCC(C1)C1CCC(C)C12
|
c1nsc2c1C1CCC2O1
| 192.243
| 47.202
| 2.0355
| 4
| 0
| 21
| 45.91
|
CCC1(O)C2COC2S(=O)(=O)C1O
|
CCC1(O)C2COC2S(=O)(=O)C1O
| true
|
CCC1(C)C2CCC2C(C)(C)C1C
|
O=S1(=O)CCC2COC21
| 208.235
| 43.3974
| -1.1532
| 5
| 2
| 25
| 83.83
|
NN=C1C(CO)C=CC1S(N)(=O)=O
|
NN=C1C(CO)C=CC1S(N)(=O)=O
| true
|
CCC1CCC(C(C)(C)C)C1CC
|
N=C1CC=CC1
| 205.239
| 48.2334
| -1.8635
| 5
| 3
| 24
| 118.77
|
CN1CCCC2=CC(NC1=O)=NS2
|
CN1CCCc2cc(ns2)NC1=O
| false
|
CC1CCCC2CCC(C2)CC1C
|
O=C1NCCCc2cc(ns2)N1
| 197.263
| 52.0837
| 1.553
| 3
| 1
| 24
| 45.23
|
ClC1=C2NCC2=CC(CC#N)=C1Cl
|
N#CCc1cc2c(c(Cl)c1Cl)NC2
| false
|
CCCC1CC2CCC2C(C)C1C
|
c1ccc2c(c1)CN2
| 213.067
| 53.1057
| 2.98498
| 2
| 1
| 19
| 35.82
|
ON=CCC12C=CC(C=C1)S2(=O)=O
|
O=S1(=O)C2C=CC1(CC=NO)C=C2
| false
|
CCCCC12CCC(CC1)C2(C)C
|
O=S1(=O)C2C=CC1C=C2
| 199.231
| 48.6143
| 0.4983
| 4
| 1
| 22
| 66.73
|
CCN(O)S(=O)(=O)C1CC1(C)C=C
|
C=CC1(C)CC1S(=O)(=O)N(O)CC
| false
|
CCC(C)C(C)(C)C1CC1(C)CC
|
C1CC1
| 205.279
| 49.7953
| 0.9919
| 3
| 1
| 28
| 57.61
|
CC1(CC(O)C2NC12)OS(N)(=O)=O
|
CC1(OS(N)(=O)=O)CC(O)C2NC21
| false
|
CC1CC(C)(CC(C)(C)C)C2CC12
|
C1CC2NC2C1
| 208.239
| 43.9327
| -1.9298
| 5
| 3
| 25
| 111.56
|
CN=C1NC(C#C)=C(Cl)C(O1)=NC
|
C#Cc1[nH]c(=NC)oc(=NC)c1Cl
| false
|
CCC1CC(CC)C(C)C(CC)C1
|
N=c1cc[nH]c(=N)o1
| 197.625
| 48.9777
| 0.3034
| 3
| 1
| 21
| 53.65
|
NC=C1OCC(=O)C2CC2S1(=O)=O
|
NC=C1OCC(=O)C2CC2S1(=O)=O
| true
|
CCC1CCC(C)C2CC2C1(C)C
|
C=C1OCC(=O)C2CC2S1(=O)=O
| 203.219
| 44.0442
| -0.8534
| 5
| 1
| 22
| 86.46
|
NC(=S)NN1C=C2COC2=C1C=O
|
NC(=S)Nn1cc2c(c1C=O)OC2
| false
|
CCC1C(CC(C)C)CC2CCC21
|
c1[nH]cc2c1CO2
| 197.219
| 50.2976
| -0.0199
| 4
| 2
| 20
| 69.28
|
CNC1=CS(=O)(=O)NNCC=CC1
|
CNC1=CS(=O)(=O)NNCC=CC1
| true
|
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)C=CCC=CCNN1
| 203.267
| 50.9579
| -0.5689
| 4
| 3
| 26
| 70.23
|
COS(=O)(=O)C(C)CCC1CCC1
|
COS(=O)(=O)C(C)CCC1CCC1
| true
|
CCC(C)(C)C(C)CCC1CCC1
|
C1CCC1
| 206.307
| 51.9658
| 1.9314
| 3
| 0
| 31
| 43.37
|
CNCC1(CC2CN2C(N)=S)CN1
|
CNCC1(CC2CN2C(N)=S)CN1
| true
|
CCCC1(CC2CC2C(C)C)CC1
|
C1NC1CC1CN1
| 200.311
| 56.5568
| -1.1343
| 3
| 3
| 29
| 63
|
CC=C1C#CCNCC2=CSC1=N2
|
CC=C1C#CCNCc2csc1n2
| false
|
CCC1CCCCCC2CCC1C2
|
C=C1C#CCNCc2csc1n2
| 190.271
| 55.2477
| 1.653
| 3
| 1
| 23
| 24.92
|
O=S1(=O)CN=CN2N3CCC3C=C12
|
O=S1(=O)CN=CN2C1=CC1CCN12
| false
|
CC1(C)CCCC2C3CCC3CC21
|
O=S1(=O)CN=CN2C1=CC1CCN12
| 199.235
| 47.3118
| -0.4531
| 5
| 0
| 22
| 52.98
|
O=C1NSC(=N1)C1=CCCCCC1
|
O=c1nc(C2=CCCCCC2)s[nH]1
| false
|
CC1CCC(C2CCCCCC2)C1
|
O=c1nc(C2=CCCCCC2)s[nH]1
| 196.275
| 53.7967
| 2.1789
| 3
| 1
| 25
| 45.75
|
O=S1(=O)CNC2CC12C1=COCO1
|
O=S1(=O)CNC2CC21C1=COCO1
| false
|
CC1(C)CCC2CC21C1CCCC1
|
O=S1(=O)CNC2CC21C1=COCO1
| 203.219
| 43.1785
| -0.6813
| 5
| 1
| 22
| 64.63
|
CC1(N)C2OC2C=C1C1=CC=NS1
|
CC1(N)C(c2ccns2)=CC2OC21
| false
|
CC1(C)C(C2CCCC2)CC2CC21
|
C1=C(c2ccns2)CC2OC12
| 194.259
| 51.3444
| 1.0249
| 4
| 1
| 23
| 51.44
|
CC1C2CN=C(N)C1(O)S(=O)(=O)O2
|
CC1C2CN=C(N)C1(O)S(=O)(=O)O2
| true
|
CC1CCC2CC(C)(C)C1(C)C2C
|
O=S1(=O)OC2CN=CC1C2
| 206.223
| 44.396
| -1.5895
| 6
| 2
| 23
| 101.98
|
ONC(=S)N1CC1C(CC=C)C#C
|
C#CC(CC=C)C1CN1C(=S)NO
| false
|
CCCC(CC)C1CC1C(C)CC
|
C1CN1
| 196.275
| 55.1512
| 0.7598
| 2
| 2
| 25
| 35.27
|
CN1CC=CC1C1=CC(=N)N(C)S1
|
CN1CC=CC1c1cc(=N)n(C)s1
| false
|
CC1CC(C2CCCC2C)CC1C
|
N=c1cc(C2C=CCN2)s[nH]1
| 195.291
| 53.6557
| 1.10877
| 4
| 1
| 26
| 32.02
|
NC1C(CC2=CSN=C2)OC1C#C
|
C#CC1OC(Cc2cnsc2)C1N
| false
|
CCC1CC(CC2CCCC2)C1C
|
c1nscc1CC1CCO1
| 194.259
| 51.2874
| 0.4135
| 4
| 1
| 23
| 48.14
|
CS(=O)(=O)CNN=C1CCOC=C1
|
CS(=O)(=O)CNN=C1C=COCC1
| false
|
CC(C)(C)CCCC1CCCCC1
|
N=C1C=COCC1
| 204.251
| 49.9905
| -0.1319
| 5
| 1
| 25
| 67.76
|
C=NN=C1SN(C=C1)C(=C)OC=O
|
C=NN=c1ccn(C(=C)OC=O)s1
| false
|
CCCC1CCC(C(C)CCC)C1
|
N=c1cc[nH]s1
| 197.219
| 49.9
| 0.6671
| 6
| 0
| 20
| 55.95
|
NC12CC1COCOC1=NC=C2S1
|
NC12CC1COCOc1ncc2s1
| false
|
CC12CC1CCCCC1CCC2C1
|
c1nc2sc1C1CC1COCO2
| 198.247
| 47.5334
| 0.6835
| 5
| 1
| 23
| 57.37
|
C=C1CC2CC2C1CS(=O)(=O)C#N
|
C=C1CC2CC2C1CS(=O)(=O)C#N
| true
|
CCC(C)(C)CC1C(C)CC2CC21
|
C=C1CC2CC2C1
| 197.259
| 48.2438
| 1.09448
| 3
| 0
| 24
| 57.93
|
OC1=C(OCCCC2CO2)SN=C1
|
Oc1cnsc1OCCCC1CO1
| false
|
CC1CCCC1CCCCC1CC1
|
c1cc(OCCCC2CO2)sn1
| 201.247
| 48.2478
| 1.4065
| 5
| 1
| 24
| 54.88
|
CC1=C(N)SC(=O)N1C(=O)C=CN
|
Cc1c(N)sc(=O)n1C(=O)C=CN
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 199.235
| 51.6823
| -0.08698
| 6
| 2
| 22
| 91.11
|
CCC1=CC(=C)OC=NOS1(=O)=O
|
C=C1C=C(CC)S(=O)(=O)ON=CO1
| false
|
CCC1CC(C)CCCCC1(C)C
|
C=C1C=CS(=O)(=O)ON=CO1
| 203.219
| 47.0958
| 1.1139
| 5
| 0
| 22
| 64.96
|
CC1(CS(=O)(=O)C2CC1CO2)C=O
|
CC1(C=O)CS(=O)(=O)C2CC1CO2
| false
|
CCC1(C)CC(C)(C)C2CCC1C2
|
O=S1(=O)CCC2COC1C2
| 204.247
| 45.8048
| -0.0174
| 4
| 0
| 25
| 60.44
|
COC1CNCC2=C(OC1)C=NS2
|
COC1CNCc2sncc2OC1
| false
|
CCC1CCCC2CCCC2CC1
|
c1nsc2c1OCCCNC2
| 200.263
| 50.1127
| 0.6401
| 5
| 1
| 25
| 43.38
|
NCCC(C1CC1)C1=C(O)N=NS1
|
NCCC(c1snnc1O)C1CC1
| false
|
CCCC(C1CC1)C1CCCC1C
|
c1nnsc1CC1CC1
| 199.279
| 50.7102
| 1.0861
| 5
| 2
| 26
| 72.03
|
CC1=NSC2=NCC=CC(CO)N12
|
CC1=NSC2=NCC=CC(CO)N12
| true
|
CCC1CCCCC2CCC(C)C12
|
C1=CCN2C=NSC2=NC1
| 197.263
| 54.8548
| 0.6553
| 5
| 1
| 24
| 48.19
|
NC1CCC2=CSC(=N2)N2CC1C2
|
NC1CCc2csc(n2)N2CC1C2
| false
|
CC1CCC2CCC(C2)C2CC1C2
|
c1sc2nc1CCCC1CN2C1
| 195.291
| 54.1134
| 0.8528
| 4
| 1
| 26
| 42.15
|
ClC1=CSC(C=C2COCC2=C)=C1
|
C=C1COCC1=Cc1cc(Cl)cs1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C=C1COCC1=Cc1cccs1
| 212.701
| 57.265
| 3.3713
| 2
| 0
| 22
| 9.23
|
CCC(N1CC1)C1=CC(NO)=NS1
|
CCC(c1cc(NO)ns1)N1CC1
| false
|
CCC1CCC(C(CC)C2CC2)C1
|
c1cc(CN2CC2)sn1
| 199.279
| 52.1282
| 1.7109
| 5
| 2
| 26
| 48.16
|
CON=CC(C#N)S(=O)(=O)C=CC
|
CC=CS(=O)(=O)C(C#N)C=NOC
| false
|
CCCCC(CC)C(C)(C)CCC
| 202.235
| 48.6358
| 0.45918
| 5
| 0
| 23
| 79.52
|
|
O=C(C#N)C12OS(=O)(=O)C1CC=C2
|
N#CC(=O)C12C=CCC1S(=O)(=O)O2
| false
|
CCC(C)C12CCCC1C(C)(C)C2
|
O=S1(=O)OC2C=CCC21
| 199.187
| 40.9008
| -0.49362
| 5
| 0
| 18
| 84.23
|
CC1=CC2=C(S1)C(N)=C1C=NOC21
|
Cc1cc2c(s1)C(N)=C1C=NOC12
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
C1=NOC2C1=Cc1sccc12
| 192.243
| 52.4814
| 1.79702
| 4
| 1
| 21
| 47.61
|
N=C1SC=C2C=CC3(CNC3)NN12
|
N=c1scc2n1NC1(C=C2)CNC1
| false
|
CC1CCC2CCC3(CCC3)CC12
|
N=c1scc2n1NC1(C=C2)CNC1
| 194.263
| 52.1591
| -0.05863
| 5
| 3
| 23
| 52.84
|
CC1C2C(CC1=C)(NS2(=O)=O)C=C
|
C=CC12CC(=C)C(C)C1S(=O)(=O)N2
| false
|
CCC12CC(C)C(C)C1C(C)(C)C2
|
C=C1CC2NS(=O)(=O)C2C1
| 199.275
| 51.6925
| 0.8088
| 2
| 1
| 26
| 46.17
|
CC(C)OC1CS(=O)(=O)NNC1=O
|
CC(C)OC1CS(=O)(=O)NNC1=O
| true
|
CC(C)CC1CC(C)(C)CCC1C
|
O=C1CCS(=O)(=O)NN1
| 208.239
| 45.0742
| -1.2558
| 4
| 2
| 25
| 84.5
|
O=CN1CCC(CC2=CN=NS2)N1
|
O=CN1CCC(Cc2cnns2)N1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1nnsc1CC1CCNN1
| 198.251
| 47.9237
| -0.1841
| 5
| 1
| 23
| 58.12
|
NC1=C(O)C2=C(S1)C(O)C1NCC21
|
Nc1sc2c(c1O)C1CNC1C2O
| false
|
CC1CC2C(C)C3CCC3C2C1C
|
c1cc2c(s1)CC1NCC21
| 198.247
| 49.8877
| 0.1383
| 5
| 4
| 23
| 78.51
|
CC(=O)N(CC1=CNC(=O)S1)C=N
|
CC(=O)N(C=N)Cc1c[nH]c(=O)s1
| false
|
CCC(CC1CCC(C)C1)C(C)C
|
O=c1[nH]ccs1
| 199.235
| 49.9474
| 0.39197
| 4
| 2
| 22
| 77.02
|
COC1CC1N1C=C(Cl)C(=O)N1O
|
COC1CC1n1cc(Cl)c(=O)n1O
| false
|
CCC1CC1C1CC(C)C(C)C1C
|
O=c1ccn(C2CC2)[nH]1
| 204.613
| 45.3375
| 0.5003
| 5
| 1
| 22
| 56.39
|
COC1=CC(=O)C=CS(=O)(=O)C1=C
|
C=C1C(OC)=CC(=O)C=CS1(=O)=O
| false
|
CCC1CC(C)CCC(C)(C)C1C
|
C=C1C=CC(=O)C=CS1(=O)=O
| 200.215
| 47.2988
| 0.5416
| 4
| 0
| 21
| 60.44
|
CNC(C)C1=NC(C#N)=C(S1)C=O
|
CNC(C)c1nc(C#N)c(C=O)s1
| false
|
CCC(C)C1CC(CC)C(CC)C1
|
c1cscn1
| 195.247
| 49.6912
| 1.10768
| 5
| 1
| 22
| 65.78
|
COC1=NOC(NCC2CC2)=C1Cl
|
COc1noc(NCC2CC2)c1Cl
| false
|
CCC1CCC(CCC2CC2)C1C
|
c1cc(NCC2CC2)on1
| 202.641
| 49.2787
| 2.1585
| 4
| 1
| 24
| 47.29
|
CC1(CC2=NOC=C2Cl)OCC=C1
|
CC1(Cc2nocc2Cl)C=CCO1
| false
|
CC1CCCC1CC1(C)CCCC1
|
C1=CC(Cc2ccon2)OC1
| 199.637
| 48.714
| 2.2156
| 3
| 0
| 23
| 35.26
|
CN1C(=O)NC2=C(N=C(C)S2)C1=C
|
C=C1c2nc(C)sc2NC(=O)N1C
| false
|
CC1CC2CC(C)C(C)C(C)C2C1
|
C=C1NC(=O)Nc2scnc21
| 195.247
| 52.6667
| 1.89952
| 3
| 1
| 22
| 45.23
|
CCON(C=N)S(=O)(=O)CCC#N
|
CCON(C=N)S(=O)(=O)CCC#N
| true
|
CCCCC(C)(C)C(CC)CCC
| 205.239
| 46.2655
| 0.09045
| 5
| 1
| 24
| 94.25
|
|
CC1(C2OC2C=C1CN)S(O)(=O)=O
|
CC1(S(=O)(=O)O)C(CN)=CC2OC21
| false
|
CCC1CC2CC2C1(C)C(C)(C)C
|
C1=CC2OC2C1
| 205.235
| 45.752
| -0.701
| 4
| 2
| 24
| 92.92
|
C=NN1CC2(C1)CNCS(=O)(=O)O2
|
C=NN1CC2(CNCS(=O)(=O)O2)C1
| false
|
CCC1CC2(CCCC(C)(C)C2)C1
|
O=S1(=O)CNCC2(CNC2)O1
| 205.239
| 46.7275
| -1.4365
| 6
| 1
| 24
| 71
|
CC1OC(CCN)C2=C1NC(=N)S2
|
CC1OC(CCN)c2sc(=N)[nH]c21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
N=c1[nH]c2c(s1)COC2
| 199.279
| 50.4368
| 1.03677
| 4
| 3
| 26
| 74.89
|
C1OC=COC1C1OC2=CSN=C12
|
C1=COC(C2Oc3csnc32)CO1
| false
|
C1CCC(C2CC3CCCC32)CC1
|
C1=COC(C2Oc3csnc32)CO1
| 197.215
| 45.448
| 1.4632
| 5
| 0
| 20
| 40.58
|
CCC(C(C)C#N)N1SC(=O)C=C1
|
CCC(C(C)C#N)n1ccc(=O)s1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
O=c1cc[nH]s1
| 196.275
| 52.684
| 2.02058
| 4
| 0
| 25
| 45.79
|
CC1NCC(=NN)S(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)C(=NN)CNC1C
| false
|
CCC1CCC(C)C(C)CC1(C)C
|
C=C1CNCC(=N)S(=O)(=O)N1
| 204.255
| 50.2826
| -1.3166
| 5
| 3
| 25
| 96.58
|
CC1=C2CC(C)(OC(N)=O)C2=NS1
|
Cc1snc2c1CC2(C)OC(N)=O
| false
|
CC(C)CC1(C)CC2C(C)CCC21
|
c1snc2c1CC2
| 198.247
| 48.5754
| 1.31812
| 4
| 1
| 23
| 65.21
|
NNC(=S)N1CC2CC3CC1C3N2
|
NNC(=S)N1CC2CC3CC1C3N2
| true
|
CCC(C)C1CC2CC3CC1C3C2
|
C1NC2CC3CC1NC32
| 198.295
| 53.8508
| -0.8308
| 3
| 3
| 27
| 53.32
|
CCN1CCC(=O)N(C)OS1(=O)=O
|
CCN1CCC(=O)N(C)OS1(=O)=O
| true
|
CCC1CCC(C)C(C)CC1(C)C
|
O=C1CCNS(=O)(=O)ON1
| 208.239
| 44.6388
| -0.6532
| 4
| 0
| 25
| 66.92
|
CN1C=C(C2(CC12)C=O)S(C)(=O)=O
|
CN1C=C(S(C)(=O)=O)C2(C=O)CC12
| false
|
CCC12CC1C(C)CC2C(C)(C)C
|
C1=CC2CC2N1
| 201.247
| 47.5918
| -0.2246
| 4
| 0
| 24
| 54.45
|
CCCC1CCCN1C(=S)NC=N
|
CCCC1CCCN1C(=S)NC=N
| true
|
CCCC(C)C1CCCC1CCC
|
C1CCNC1
| 199.323
| 59.1534
| 1.73247
| 2
| 2
| 30
| 39.12
|
CC(C)C(CN)=CN1SC=CC1=N
|
CC(C)C(=Cn1sccc1=N)CN
| false
|
CCC(CC1CCCC1C)C(C)C
|
N=c1ccs[nH]1
| 197.307
| 56.3291
| 1.48467
| 4
| 2
| 28
| 54.8
|
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