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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C2COC=CCN2S1(=O)=O
|
CCC1C2COC=CCN2S1(=O)=O
| true
|
CCC1C2CCCCCC2C1(C)C
|
O=S1(=O)CC2COC=CCN21
| 203.263
| 48.5848
| 0.3229
| 3
| 0
| 26
| 46.61
|
OC1=CN=C(NCC2(CN2)C=C)S1
|
C=CC1(CNc2ncc(O)s2)CN1
| false
|
CCC1(CCC2CCC(C)C2)CC1
|
c1csc(NCC2CN2)n1
| 197.263
| 53.1992
| 0.7886
| 5
| 3
| 24
| 67.09
|
NC1=CC(Cl)=CC(=N)N=C1[N+]([O-])=O
|
N=c1cc(Cl)cc(N)c([N+](=O)[O-])n1
| false
|
CC1CC(C)CC(C(C)C)C(C)C1
|
N=c1cccccn1
| 200.585
| 46.1685
| 0.70487
| 5
| 2
| 18
| 105.9
|
CN(C(N)=S)C1=CC(=CN)C(=O)O1
|
CN(C(N)=S)C1=CC(=CN)C(=O)O1
| true
|
CCC1CC(C(C)C(C)C)CC1C
|
C=C1C=COC1=O
| 199.235
| 50.9938
| -0.5974
| 4
| 2
| 22
| 81.58
|
CC1CC2(C)CS(=O)(=O)N(C=O)C12
|
CC1CC2(C)CS(=O)(=O)N(C=O)C12
| true
|
CCC1C2C(C)CC2(C)CC1(C)C
|
O=S1(=O)CC2CCC2N1
| 203.263
| 47.3658
| 0.2029
| 3
| 0
| 26
| 54.45
|
CCS(=O)(=O)C(=C)CC(=C)CC=C
|
C=CCC(=C)CC(=C)S(=O)(=O)CC
| false
|
CCCC(C)CC(C)C(C)(C)CC
| 200.303
| 57.1718
| 2.4572
| 2
| 0
| 29
| 34.14
|
|
CC12OC1CS(=O)(=O)C21NCC1=O
|
CC12OC1CS(=O)(=O)C21NCC1=O
| true
|
CC1CCC12C(C)(C)CC1CC12C
|
O=C1CNC12C1OC1CS2(=O)=O
| 203.219
| 42.8055
| -1.5591
| 5
| 1
| 22
| 75.77
|
CC1=CC2=C(S1)C=NC(ON2)=NO
|
Cc1cc2c(s1)C=NC(=NO)ON2
| false
|
CCC1CCC2CC(C)CC2CC1
|
N=C1N=Cc2sccc2NO1
| 197.219
| 50.5792
| 1.57772
| 5
| 2
| 20
| 66.21
|
CCC1(CC1)N(N(C)C)C(=S)NC
|
CCC1(N(C(=S)NC)N(C)C)CC1
| false
|
CCC(C)C(C(C)C)C1(CC)CC1
|
C1CC1
| 201.339
| 59.4397
| 1.2119
| 2
| 1
| 32
| 18.51
|
CC1CNC2CC(C2)S(=O)(=O)C1O
|
CC1CNC2CC(C2)S(=O)(=O)C1O
| true
|
CC1CCC2CC(C2)C(C)(C)C1C
|
O=S1(=O)CCCNC2CC1C2
| 205.279
| 48.9033
| -0.5101
| 4
| 2
| 28
| 66.4
|
CC1(CCO1)C1=C(CN)SC(N)=N1
|
CC1(c2nc(N)sc2CN)CCO1
| false
|
CCC1CC(C)CC1C1(C)CCC1
|
c1nc(C2CCO2)cs1
| 199.279
| 52.3388
| 0.8195
| 5
| 2
| 26
| 74.16
|
CC1=CC(=CS1)C(N)C(=C)C1CO1
|
C=C(C1CO1)C(N)c1csc(C)c1
| false
|
CC1CCC(C(C)C(C)C2CC2)C1
|
C=C(Cc1ccsc1)C1CO1
| 195.287
| 54.8644
| 2.01132
| 3
| 1
| 26
| 38.55
|
OC1=CC2=C(NN3C=CC(=O)N23)S1
|
O=c1ccn2[nH]c3sc(O)cc3n12
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
O=c1ccn2[nH]c3sccc3n12
| 195.203
| 48.5145
| 0.6474
| 5
| 2
| 18
| 61.91
|
O=C1NOCC2CC1(C#C)S2(=O)=O
|
C#CC12CC(CONC1=O)S2(=O)=O
| false
|
CCC12CC(CCCC1C)C2(C)C
|
O=C1NOCC2CC1S2(=O)=O
| 201.203
| 42.9835
| -1.3931
| 4
| 1
| 20
| 72.47
|
CC1=C(Cl)C=C(NO)C=C1CC=O
|
Cc1c(Cl)cc(NO)cc1CC=O
| false
|
CCCC1CC(CC)CC(C)C1C
|
c1ccccc1
| 199.637
| 51.3662
| 2.19092
| 3
| 2
| 23
| 49.33
|
COC(C#C)C(=O)S(=O)(=O)C(C)=O
|
C#CC(OC)C(=O)S(=O)(=O)C(C)=O
| false
|
CCC(CC)C(C)C(C)(C)C(C)C
| 204.203
| 44.2378
| -0.8775
| 5
| 0
| 21
| 77.51
|
|
ON=C1C2CC(N2)C11CS(=O)(=O)O1
|
O=S1(=O)CC2(O1)C(=NO)C1CC2N1
| false
|
CCC1C2CC(C2)C12CC(C)(C)C2
|
N=C1C2CC(N2)C12CS(=O)(=O)O2
| 204.207
| 42.153
| -1.3405
| 6
| 2
| 21
| 87.99
|
CC(=CC1=CSC(=N1)C(N)=N)C#N
|
CC(C#N)=Cc1csc(C(=N)N)n1
| false
|
CCC(C)CC1CCC(C(C)C)C1
|
c1cscn1
| 192.247
| 52.3941
| 1.35405
| 4
| 2
| 21
| 86.55
|
C=CC1CC2C1(CCS2(=O)=O)C#C
|
C#CC12CCS(=O)(=O)C1CC2C=C
| false
|
CCC1CC2C(C)(C)CCC12CC
|
O=S1(=O)CCC2CCC21
| 196.271
| 51.7618
| 0.999
| 2
| 0
| 25
| 34.14
|
CC1CONC(=N)C2=C(C)SC=C12
|
Cc1scc2c1C(=N)NOCC2C
| false
|
CC1CCCC(C)C2C(C)CCC12
|
N=C1NOCCc2cscc21
| 196.275
| 53.3874
| 2.02019
| 3
| 2
| 25
| 45.11
|
ClC1=CN=C2N=NC(=O)C=NC2=C1
|
O=c1cnc2cc(Cl)cnc2nn1
| false
|
CC1CCC2CCC(C)CC2CC1
|
O=c1cnc2cccnc2nn1
| 194.581
| 46.408
| 0.4334
| 5
| 0
| 16
| 68.63
|
NC12C=CCC1(NC2=O)S(O)(=O)=O
|
NC12C=CCC1(S(=O)(=O)O)NC2=O
| false
|
CC1CC2(C(C)(C)C)CCCC12C
|
O=C1NC2CC=CC12
| 204.207
| 43.0977
| -1.6423
| 4
| 3
| 21
| 109.49
|
ON=C1SNC2=C1C(=N)NC=CC2
|
N=C1NC=CCc2[nH]sc(=NO)c21
| false
|
CCC1CCC2CCCCC(C)C12
|
N=C1NC=CCc2[nH]sc(=N)c21
| 196.235
| 48.8276
| 0.35087
| 4
| 4
| 21
| 84.26
|
CN1NCC2=CNOC3=C2C1=NS3
|
CN1NCC2=CNOc3snc1c32
| false
|
CC1CCC2CCCC3CCC1C23
|
C1=C2CNNc3nsc(c32)ON1
| 196.235
| 50.2604
| 0.3354
| 6
| 2
| 21
| 49.42
|
CC1C(CC2=NC=CS2)N1CC#N
|
CC1C(Cc2nccs2)N1CC#N
| false
|
CCCC1C(C)C1CC1CCCC1
|
c1csc(CC2CN2)n1
| 193.275
| 51.387
| 1.28188
| 4
| 0
| 24
| 39.69
|
CN1C2=CC(Cl)=C1C=CNNC=C2
|
Cn1c2cc(Cl)c1C=CNNC=C2
| false
|
CC1CC2CCCCCCC1C2C
|
C1=Cc2ccc([nH]2)C=CNN1
| 195.653
| 54.7624
| 1.7277
| 3
| 2
| 23
| 28.99
|
COCCC(CO)CN(O)C(N)=S
|
COCCC(CO)CN(O)C(N)=S
| true
|
CCCCC(CC)CC(C)C(C)C
| 208.283
| 52.3467
| -0.4338
| 4
| 3
| 29
| 78.95
|
|
N=CN1NCC2=C(OC=C1)C=NS2
|
N=CN1C=COc2cnsc2CN1
| false
|
CCC1CCCC2CCCC2CC1
|
C1=COc2cnsc2CNN1
| 196.235
| 49.3444
| 0.92037
| 5
| 2
| 21
| 61.24
|
CCN(C1=CN=NS1)C1=NC=CO1
|
CCN(c1ncco1)c1cnns1
| false
|
CCC(C1CCCC1)C1CCCC1
|
c1coc(Nc2cnns2)n1
| 196.235
| 49.092
| 1.6841
| 6
| 0
| 21
| 55.05
|
ON1SC2=C(C(NC2=O)C=C)C1=O
|
C=CC1NC(=O)c2sn(O)c(=O)c21
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
O=C1NCc2c1s[nH]c2=O
| 198.203
| 46.1677
| 0.1176
| 5
| 2
| 19
| 71.33
|
CC(C)C1C=CC(C)=CNS1(=O)=O
|
CC1=CNS(=O)(=O)C(C(C)C)C=C1
| false
|
CC1CCC(C(C)C)C(C)(C)CC1
|
O=S1(=O)CC=CC=CN1
| 201.291
| 53.5785
| 1.404
| 2
| 1
| 28
| 46.17
|
CC12COC1C1=C(NC2=N)C=CS1
|
CC12COC1c1sccc1NC2=N
| false
|
CC1CC2CCCC2C2CCC12C
|
N=C1Nc2ccsc2C2OCC12
| 194.259
| 52.4684
| 2.22847
| 3
| 2
| 23
| 45.11
|
CN1CC2=C(CCOC2)S(=O)(=O)N1
|
CN1CC2=C(CCOC2)S(=O)(=O)N1
| true
|
CC1CC2CCCCC2C(C)(C)C1
|
O=S1(=O)NNCC2=C1CCOC2
| 204.251
| 47.1475
| -0.5594
| 4
| 1
| 25
| 58.64
|
CC1(C)CCC(CO)C2=CSN=C12
|
CC1(C)CCC(CO)c2csnc21
| false
|
CCC1CCC(C)(C)C2CCCC12
|
c1snc2c1CCCC2
| 197.303
| 54.2008
| 2.2904
| 3
| 1
| 28
| 33.12
|
CC1OC2C3=NSC=C3C(C)C12C
|
CC1OC2c3nscc3C(C)C12C
| false
|
CC1CC2C3CCCC3C(C)C12C
|
c1snc2c1CC1COC21
| 195.287
| 51.924
| 2.7263
| 3
| 0
| 26
| 22.12
|
CN=C1SC(N)=C2CC(C)(C)ON12
|
CN=c1sc(N)c2n1OC(C)(C)C2
| false
|
CCC1CC(C)C2CC(C)(C)CC12
|
N=c1scc2n1OCC2
| 199.279
| 52.5714
| 0.4256
| 5
| 1
| 26
| 52.54
|
NC1=C(Cl)C=C(O)C2=NOC(O)=C12
|
Nc1c(Cl)cc(O)c2noc(O)c12
| false
|
CC1CC(C)C2CCC(C)C2C1C
|
c1ccc2nocc2c1
| 200.581
| 46.761
| 1.4746
| 5
| 3
| 18
| 92.51
|
NC1=NC(CCO)=C(Cl)C=C1C=C
|
C=Cc1cc(Cl)c(CCO)nc1N
| false
|
CCCC1CC(C)C(CC)CC1C
|
c1ccncc1
| 198.653
| 54.5402
| 1.495
| 3
| 2
| 24
| 59.14
|
OC1(C#C)C(C#N)C(=C)CS1(=O)=O
|
C#CC1(O)C(C#N)C(=C)CS1(=O)=O
| false
|
CCC1C(C)CC(C)(C)C1(C)CC
|
C=C1CCS(=O)(=O)C1
| 197.215
| 45.8126
| -0.56742
| 4
| 1
| 20
| 78.16
|
CONC(=S)N(CC#N)C=COC
|
COC=CN(CC#N)C(=S)NOC
| false
|
CCCCC(CCC)C(C)CCC
| 201.251
| 51.2107
| 0.36548
| 4
| 1
| 24
| 57.52
|
|
CCC1C(O)CC(O)C2=C1SC=N2
|
CCC1c2scnc2C(O)CC1O
| false
|
CCC1C(C)CC(C)C2CCCC12
|
c1nc2c(s1)CCCC2
| 199.275
| 50.7296
| 1.4347
| 4
| 2
| 26
| 53.35
|
CC(C)C=CC=CS(=O)(=O)C1CO1
|
CC(C)C=CC=CS(=O)(=O)C1CO1
| true
|
CC(C)CCCCC(C)(C)C1CC1
|
C1CO1
| 202.275
| 51.7778
| 1.4834
| 3
| 0
| 27
| 46.67
|
CC1C=CC=CN(O)S(=O)(=O)N1N
|
CC1C=CC=CN(O)S(=O)(=O)N1N
| true
|
CC1CCCCC(C)C(C)(C)C1C
|
O=S1(=O)NC=CC=CCN1
| 205.239
| 46.3137
| -0.4299
| 4
| 2
| 24
| 86.87
|
CC(OS(C)(=O)=O)C1NCCC=C1
|
CC(OS(C)(=O)=O)C1C=CCCN1
| false
|
CC(CC(C)(C)C)C1CCCCC1
|
C1=CCNCC1
| 205.279
| 50.9385
| 0.2692
| 4
| 1
| 28
| 55.4
|
S=C1NCC2CC(C2)(C#N)C2CN12
|
N#CC12CC(CNC(=S)N3CC31)C2
| false
|
CCC12CC(CCC(C)C3CC31)C2
|
S=C1NCC2CC(C2)C2CN12
| 193.275
| 51.8647
| 0.47868
| 2
| 1
| 24
| 38.83
|
CCN1CCC2(CC)CCN2C1=S
|
CCN1CCC2(CC)CCN2C1=S
| true
|
CCC1CCC2(CC)CCC2C1C
|
S=C1NCCC2CCN12
| 198.335
| 58.807
| 1.8514
| 1
| 0
| 31
| 6.48
|
NS(=O)(=O)CC1CC(O1)C=CC#C
|
C#CC=CC1CC(CS(N)(=O)=O)O1
| false
|
CCCCC1CC(CC(C)(C)C)C1
|
C1COC1
| 201.247
| 49.2252
| -0.3782
| 3
| 1
| 24
| 69.39
|
OC1=CSC2=C1NC1C=COC1O2
|
Oc1csc2c1NC1C=COC1O2
| false
|
CC1CCC2CC3CCCC3CC12
|
C1=CC2Nc3ccsc3OC2O1
| 197.215
| 48.0355
| 1.4966
| 5
| 2
| 20
| 50.72
|
NS(=O)(=O)CC12CC(O)C1CCC2
|
NS(=O)(=O)CC12CCCC1C(O)C2
| false
|
CC1CC2(CC(C)(C)C)CCCC12
|
C1CC2CCC2C1
| 205.279
| 48.372
| -0.174
| 3
| 2
| 28
| 80.39
|
CC1=C(SC=C1OC=O)C1CC1O
|
Cc1c(OC=O)csc1C1CC1O
| false
|
CCCC1CCC(C2CC2C)C1C
|
c1csc(C2CC2)c1
| 198.243
| 49.1128
| 1.43992
| 4
| 1
| 23
| 46.53
|
OC1=C2C3C(COC2=CS1)C3C#N
|
N#CC1C2COc3csc(O)c3C12
| false
|
CCC1C2CCC3CCC(C)C3C12
|
c1scc2c1OCC1CC21
| 193.227
| 46.8128
| 1.69928
| 4
| 1
| 20
| 53.25
|
CC(C)C#CC1=C(Cl)C=C(N)N1C
|
CC(C)C#Cc1c(Cl)cc(N)n1C
| false
|
CC(C)CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 196.681
| 56.5514
| 2.2682
| 2
| 1
| 26
| 30.95
|
CC12NC(=S)NOCOC1CC2O
|
CC12NC(=S)NOCOC1CC2O
| true
|
CC1CCCCC2CC(C)C2(C)C1
|
S=C1NOCOC2CCC2N1
| 204.251
| 48.7232
| -0.7383
| 4
| 3
| 25
| 62.75
|
CC1CC1NN=C1SC=C(O)N1N
|
CC1CC1NN=c1scc(O)n1N
| false
|
CC1CC1CCC1CCC(C)C1C
|
c1csc(=NNC2CC2)[nH]1
| 200.267
| 50.3919
| -0.2173
| 6
| 3
| 25
| 75.57
|
CN=C1SN(N=N1)C(C)(C)C(C)C
|
CN=c1nnn(C(C)(C)C(C)C)s1
| false
|
CCC1CCC(C(C)(C)C(C)C)C1
|
N=c1nn[nH]s1
| 200.311
| 53.546
| 1.2612
| 5
| 0
| 29
| 43.07
|
CC1CCCC1N1NC=C(Cl)C1=N
|
CC1CCCC1n1[nH]cc(Cl)c1=N
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=c1cc[nH]n1C1CCCC1
| 199.685
| 51.6994
| 2.31017
| 2
| 2
| 27
| 44.57
|
NC(=N)CCC1(CO)OCS1(=O)=O
|
N=C(N)CCC1(CO)OCS1(=O)=O
| false
|
CCC1(CCC(C)C)CCC1(C)C
|
O=S1(=O)COC1
| 208.239
| 45.8367
| -1.20633
| 5
| 3
| 25
| 113.47
|
OCC1=CC(Cl)=C2C3OC3CNN12
|
OCc1cc(Cl)c2n1NCC1OC21
| false
|
CCC1CC(C)C2C1CCC1CC12
|
c1cc2n(c1)NCC1OC21
| 200.625
| 47.2065
| 0.6308
| 4
| 2
| 22
| 49.72
|
O=C1NS(=O)(=O)CCC#CCC#C1
|
O=C1C#CCC#CCCS(=O)(=O)N1
| false
|
CC1CCCCCCCC(C)(C)C1
|
O=C1C#CCC#CCCS(=O)(=O)N1
| 197.215
| 46.7155
| -0.767
| 3
| 1
| 20
| 63.24
|
CC1(CO)CC(CNNC(N)=S)C1
|
CC1(CO)CC(CNNC(N)=S)C1
| true
|
CCC1(C)CC(CCCC(C)C)C1
|
C1CCC1
| 203.311
| 55.8406
| -0.2672
| 3
| 4
| 30
| 70.31
|
CCCCC1=CC(NCC#C)=NS1
|
C#CCNc1cc(CCCC)sn1
| false
|
CCCCC1CCC(CCCC)C1
|
c1cnsc1
| 194.303
| 58.0487
| 2.5308
| 3
| 1
| 27
| 24.92
|
COC1C=C(NS1(=O)=O)N=CNO
|
COC1C=C(N=CNO)NS1(=O)=O
| false
|
CCCCC1CC(CC)C(C)(C)C1
|
O=S1(=O)CC=CN1
| 207.211
| 44.3497
| -1.2596
| 5
| 3
| 22
| 100.02
|
COS(=O)(=O)C1(CN1C=N)C(N)=O
|
COS(=O)(=O)C1(C(N)=O)CN1C=N
| false
|
CCC1CC1(C(C)C)C(C)(C)CC
|
C1CN1
| 207.211
| 43.3439
| -1.93313
| 5
| 2
| 22
| 113.32
|
CC1CN1C(C=NNC(N)=S)C#N
|
CC1CN1C(C#N)C=NNC(N)=S
| false
|
CCC(CCCC(C)C)C1CC1C
|
C1CN1
| 197.267
| 53.9821
| -0.59832
| 4
| 2
| 24
| 77.21
|
CN1CCOC(C2=CSC=N2)C1=N
|
CN1CCOC(c2cscn2)C1=N
| false
|
CC1CCCC(C2CCCC2)C1C
|
N=C1NCCOC1c1cscn1
| 197.263
| 51.1637
| 1.12347
| 4
| 1
| 24
| 49.21
|
CCN1CC2=C(Cl)C(OC)=NN=C12
|
CCN1Cc2c1nnc(OC)c2Cl
| false
|
CCC1CCC2C(CC)CC2C1C
|
c1cc2c(nn1)NC2
| 199.641
| 50.318
| 1.4785
| 4
| 0
| 23
| 38.25
|
C=CC1CC(=O)C2=C1C(=CS2)C#N
|
C=CC1CC(=O)c2scc(C#N)c21
| false
|
CCC1CCC2C(C)CC(CC)C12
|
O=C1CCc2ccsc21
| 189.239
| 50.9195
| 2.47578
| 3
| 0
| 20
| 40.86
|
NC1=C(COC1=CS(N)(=O)=O)C=O
|
NC1=C(C=O)COC1=CS(N)(=O)=O
| false
|
CCC1CCC(CC(C)(C)C)C1C
|
C=C1C=CCO1
| 204.207
| 44.4196
| -1.4418
| 5
| 2
| 21
| 112.48
|
NC1CC2CCC1(CO)NS2(=O)=O
|
NC1CC2CCC1(CO)NS2(=O)=O
| true
|
CCC12CCC(CC1C)C(C)(C)C2
|
O=S1(=O)NC2CCC1CC2
| 206.267
| 47.4867
| -1.4697
| 4
| 3
| 27
| 92.42
|
CCC1C2NC(=O)C=C2OS1(=O)=O
|
CCC1C2NC(=O)C=C2OS1(=O)=O
| true
|
CCC1C2CC(C)CC2CC1(C)C
|
O=C1C=C2OS(=O)(=O)CC2N1
| 203.219
| 44.0975
| -0.4927
| 4
| 1
| 22
| 72.47
|
CCC1=CC(CS(N)(=O)=O)NC1C
|
CCC1=CC(CS(N)(=O)=O)NC1C
| true
|
CCC1CC(CC(C)(C)C)CC1C
|
C1=CCNC1
| 204.295
| 52.7339
| -0.0284
| 3
| 2
| 29
| 72.19
|
CC(=C)N1C(=N)SC(N)=C1C(O)=O
|
C=C(C)n1c(C(=O)O)c(N)sc1=N
| false
|
CC(C)C1C(C)CC(C)C1C(C)C
|
N=c1[nH]ccs1
| 199.235
| 50.5394
| 0.80007
| 5
| 3
| 22
| 92.1
|
NS(=O)(=O)C1C2NC3=C(SN=C3)C12
|
NS(=O)(=O)C1C2Nc3cnsc3C21
| false
|
CC(C)(C)C1C2CC3CCCC3C21
|
c1nsc2c1NC1CC21
| 217.275
| 49.1609
| -0.3085
| 5
| 2
| 20
| 85.08
|
C=NN1CS(=O)(=O)OCCC2CC12
|
C=NN1CS(=O)(=O)OCCC2CC21
| false
|
CCC1CC(C)(C)CCCC2CC21
|
O=S1(=O)CNC2CC2CCO1
| 204.251
| 47.6388
| 0.0001
| 5
| 0
| 25
| 58.97
|
O=C1CCC23CC(NC(=S)N2)C1C3
|
O=C1CCC23CC(NC(=S)N2)C1C3
| true
|
CC1CC2CC3(CCC(C)C2C3)C1
|
O=C1CCC23CC(NC(=S)N2)C1C3
| 196.275
| 52.3534
| 0.3444
| 2
| 2
| 25
| 41.13
|
CCCCC1(CCN1C)S(C)(=O)=O
|
CCCCC1(S(C)(=O)=O)CCN1C
| false
|
CCCCC1(C(C)(C)C)CCC1C
|
C1CNC1
| 205.323
| 54.3468
| 1.253
| 3
| 0
| 32
| 37.38
|
NC1C(OS(N)(=O)=O)C1C1CCC1
|
NC1C(OS(N)(=O)=O)C1C1CCC1
| true
|
CC1C(CC(C)(C)C)C1C1CCC1
|
C1CC(C2CC2)C1
| 206.267
| 46.7866
| -0.6677
| 4
| 2
| 27
| 95.41
|
CC1=NC2=C(SC(N)=C2)C1=CC#N
|
CC1=Nc2cc(N)sc2C1=CC#N
| false
|
CCCC1C(C)CC2CC(C)CC21
|
C=C1C=Nc2ccsc21
| 189.243
| 55.0904
| 2.34328
| 4
| 1
| 20
| 62.17
|
CC=CN(C=N)N1OC=C(Cl)C1=N
|
CC=CN(C=N)n1occ(Cl)c1=N
| false
|
CCCC(CC)C1CCC(C)C1C
|
N=c1cco[nH]1
| 200.629
| 49.3774
| 1.29264
| 4
| 2
| 22
| 69.01
|
CN(OC1=C(O)N=CS1)C(=O)C#C
|
C#CC(=O)N(C)Oc1scnc1O
| false
|
CCC(C)C(C)CC1CCCC1C
|
c1cscn1
| 198.203
| 46.0098
| 0.2341
| 5
| 1
| 19
| 62.66
|
COC1=CC(CN)=C(S1)C(C)=NO
|
COc1cc(CN)c(C(C)=NO)s1
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1ccsc1
| 200.263
| 52.7599
| 1.4136
| 5
| 2
| 25
| 67.84
|
CN1N=CC2C1C2(C)C1=CSN=N1
|
CN1N=CC2C1C2(C)c1csnn1
| false
|
CC1CCC2C1C2(C)C1CCCC1
|
C1=NNC2C1C2c1csnn1
| 194.263
| 50.794
| 0.7254
| 5
| 0
| 23
| 41.38
|
COC=CC1=C2SC=CN2NC1=O
|
COC=Cc1c(=O)[nH]n2ccsc12
| false
|
CCCCC1C(C)CC2CCCC21
|
O=c1cc2sccn2[nH]1
| 196.231
| 51.9377
| 1.3062
| 4
| 1
| 21
| 46.5
|
CNC(C)(C)S(=O)(=O)OC(C)CN
|
CNC(C)(C)S(=O)(=O)OC(C)CN
| true
|
CCC(C)CC(C)(C)C(C)(C)CC
| 210.299
| 51.6599
| -0.3645
| 5
| 2
| 31
| 81.42
|
|
CN1C(C=CN1C(N)=S)C(O)CO
|
CN1C(C(O)CO)C=CN1C(N)=S
| false
|
CCC(C)C1CCC(C(C)C)C1C
|
C1=CNNC1
| 203.267
| 52.408
| -1.3721
| 4
| 3
| 26
| 72.96
|
O=C1SN(N=CC2(CC2)C#N)N=C1
|
N#CC1(C=Nn2ncc(=O)s2)CC1
| false
|
CCC1(CCC2CCC(C)C2)CC1
|
O=c1cnn(N=CC2CC2)s1
| 194.219
| 47.544
| 0.44248
| 6
| 0
| 19
| 71.04
|
COC1=CC2=C(CC=C(C)C2=C)S1
|
C=C1C(C)=CCc2sc(OC)cc21
| false
|
CCC1CC2CCC(C)C(C)C2C1
|
C=C1C=CCc2sccc21
| 192.283
| 57.366
| 3.2723
| 2
| 0
| 25
| 9.23
|
CC1(ON=CCC2=CSN=C12)C#N
|
CC1(C#N)ON=CCc2csnc21
| false
|
CCC1(C)CCCCC2CCCC21
|
C1=NOCc2nscc2C1
| 193.231
| 48.36
| 1.44038
| 5
| 0
| 20
| 58.27
|
CC1(OC=C)C2COCC2S1(=O)=O
|
C=COC1(C)C2COCC2S1(=O)=O
| false
|
CCCC1(C)C2CCCC2C1(C)C
|
O=S1(=O)CC2COCC21
| 204.247
| 46.7038
| 0.3061
| 4
| 0
| 25
| 52.6
|
CC(C)C1(N)CN=C2N(O)SC=C12
|
CC(C)C1(N)CN=C2C1=CSN2O
| false
|
CC1CCC2C1CCC2(C)C(C)C
|
C1=C2CCN=C2NS1
| 199.279
| 53.3579
| 0.9889
| 5
| 2
| 26
| 61.85
|
CC1NC1C1CC(=O)S(=O)(=O)N1O
|
CC1NC1C1CC(=O)S(=O)(=O)N1O
| true
|
CC1CC1C1CC(C)C(C)(C)C1C
|
O=C1CC(C2CN2)NS1(=O)=O
| 206.223
| 42.343
| -1.3334
| 5
| 2
| 23
| 96.62
|
OC12C3CCC11CNC2C3S1(=O)=O
|
O=S1(=O)C2C3CCC14CNC2C34O
| false
|
CC1(C)C2C3CCC14CCC2C34C
|
O=S1(=O)C2C3CCC14CNC2C34
| 201.247
| 44.9033
| -1.3513
| 4
| 2
| 24
| 66.4
|
CCC(C)CC1=NSN=C1CCO
|
CCC(C)Cc1nsnc1CCO
| false
|
CCCC1CCCC1CC(C)CC
|
c1cnsn1
| 200.307
| 53.8578
| 1.6615
| 4
| 1
| 29
| 46.01
|
N#CC1=C(NC2=NSC=N2)SC=C1
|
N#Cc1ccsc1Nc1ncsn1
| false
|
CCC1CCCC1CC1CCCC1
|
c1csc(Nc2ncsn2)c1
| 208.271
| 52.2257
| 2.21488
| 6
| 1
| 17
| 61.6
|
CC(CC1=C(C=NO)N=CS1)=NO
|
CC(Cc1scnc1C=NO)=NO
| false
|
CCCC1CCCC1CC(C)CC
|
c1cscn1
| 199.235
| 50.094
| 1.3438
| 6
| 2
| 22
| 78.07
|
NN=C1NC(=S)NC2C1C2(O)C=C
|
C=CC1(O)C2NC(=S)NC(=NN)C21
| false
|
CCC1CC(C)CC2C1C2(C)CC
|
N=C1NC(=S)NC2CC12
| 198.251
| 52.9166
| -1.3482
| 4
| 4
| 23
| 82.67
|
C=CC12CCC(CC=NO1)S2(=O)=O
|
C=CC12CCC(CC=NO1)S2(=O)=O
| true
|
CCC12CCCCC(CC1)C2(C)C
|
O=S1(=O)C2CC=NOC1CC2
| 201.247
| 49.0638
| 0.852
| 4
| 0
| 24
| 55.73
|
NS(=O)(=O)NC12CC(C1)CNN=C2
|
NS(=O)(=O)NC12C=NNCC(C1)C2
| false
|
CC(C)(C)CC12CCCCC(C1)C2
|
C1=NNCC2CC1C2
| 204.255
| 48.1926
| -1.4827
| 4
| 3
| 25
| 96.58
|
C(N1CC2CC1C=C2)C1=CC=CS1
|
C1=CC2CC1CN2Cc1cccs1
| false
|
C1CCC(CC2CC3CCC2C3)C1
|
C1=CC2CC1CN2Cc1cccs1
| 191.299
| 55.764
| 2.5084
| 2
| 0
| 26
| 3.24
|
O=S1(=O)CC2(CCO2)CC=NN=C1
|
O=S1(=O)C=NN=CCC2(CCO2)C1
| false
|
CC1(C)CCCCCC2(CCC2)C1
|
O=S1(=O)C=NN=CCC2(CCO2)C1
| 202.235
| 48.6878
| -0.0219
| 5
| 0
| 23
| 68.09
|
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