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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(C)C1NC(=S)NC2CNC12
|
CC=C(C)C1NC(=S)NC2CNC21
| false
|
CCC(C)C1CC(C)CC2CCC21
|
S=C1NCC2NCC2N1
| 197.307
| 57.6671
| 0.1393
| 2
| 3
| 28
| 36.09
|
CC=C1CS(=O)(=O)C(O)C(=N)N1O
|
CC=C1CS(=O)(=O)C(O)C(=N)N1O
| true
|
CCC1CC(C)(C)C(C)C(C)C1C
|
C=C1CS(=O)(=O)CC(=N)N1
| 206.223
| 44.9028
| -0.69453
| 5
| 3
| 23
| 101.69
|
CC1=NNC2COCC2NC(=S)N1
|
CC1=NNC2COCC2NC(=S)N1
| true
|
CC1CCC2CCCC2CC(C)C1
|
S=C1NC=NNC2COCC2N1
| 200.267
| 53.5091
| -0.8455
| 4
| 3
| 25
| 57.68
|
CC1OC(CCC(C)=C)CS1(=O)=O
|
C=C(C)CCC1CS(=O)(=O)C(C)O1
| false
|
CC(C)CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCOC1
| 204.291
| 52.1698
| 1.5023
| 3
| 0
| 29
| 43.37
|
OCC1CN2C(CCNC2=S)CN1
|
OCC1CN2C(=S)NCCC2CN1
| false
|
CCC1CCC2CCCC(C)C2C1
|
S=C1NCCC2CNCCN12
| 201.295
| 54.5882
| -1.1007
| 3
| 3
| 28
| 47.53
|
COC1C(C)C2=C(SC(=O)N2)C1N
|
COC1C(C)c2[nH]c(=O)sc2C1N
| false
|
CCC1C(C)C2CC(C)CC2C1C
|
O=c1[nH]c2c(s1)CCC2
| 200.263
| 51.0801
| 0.5683
| 4
| 2
| 25
| 68.11
|
CC(N)C=C1NC(=S)N(C)C11CC1
|
CC(N)C=C1NC(=S)N(C)C12CC2
| false
|
CC(C)CC1CC(C)C(C)C12CC2
|
C=C1NC(=S)NC12CC2
| 197.307
| 57.1941
| 0.57
| 2
| 2
| 28
| 41.29
|
CC1(O)C2OCC2OC1S(C)(=O)=O
|
CC1(O)C2OCC2OC1S(C)(=O)=O
| true
|
CC(C)(C)C1CC2CCC2C1(C)C
|
C1CC2OCC2O1
| 208.235
| 43.8686
| -1.0943
| 5
| 1
| 25
| 72.83
|
CC(C#C)(C#C)C1=NC(=O)N(O)S1
|
C#CC(C)(C#C)c1nc(=O)n(O)s1
| false
|
CCC(C)(CC)C1CC(C)C(C)C1
|
O=c1ncs[nH]1
| 194.215
| 48.5765
| 0.0662
| 5
| 1
| 19
| 55.12
|
O=CNC1=CSC2=C1C(OC2)C=O
|
O=CNc1csc2c1C(C=O)OC2
| false
|
CCCC1CCC2CCC(CC)C12
|
c1cc2c(s1)COC2
| 197.215
| 47.5997
| 1.0866
| 4
| 1
| 20
| 55.4
|
COC1ON=CC2C1C2S(N)(=O)=O
|
COC1ON=CC2C1C2S(N)(=O)=O
| true
|
CCC1CCCC2C1C2C(C)(C)C
|
C1=NOCC2CC12
| 206.223
| 44.2492
| -1.122
| 5
| 1
| 23
| 90.98
|
CC1(O)CNCC2=C(Cl)C=CN2C1
|
CC1(O)CNCc2c(Cl)ccn2C1
| false
|
CC1CCC2CC(C)(C)CCCC12
|
c1cc2n(c1)CCCNC2
| 200.669
| 51.7725
| 0.9957
| 3
| 2
| 26
| 37.19
|
CC(C)S(=O)(=O)C(C)(C)N(O)C=N
|
CC(C)S(=O)(=O)C(C)(C)N(O)C=N
| true
|
CCC(C)C(C)(C)C(C)(C)C(C)C
| 208.283
| 50.544
| 0.84397
| 4
| 2
| 29
| 81.46
|
|
OC1CC1C=C(C=O)C1=CSC=N1
|
O=CC(=CC1CC1O)c1cscn1
| false
|
CCC(CC1CC1C)C1CCCC1
|
C(=CC1CC1)c1cscn1
| 195.243
| 50.2688
| 1.1062
| 4
| 1
| 22
| 50.19
|
NC1CCNC(=S)NCCCC=C1
|
NC1C=CCCCNC(=S)NCC1
| false
|
CC1CCCCCCC(C)CCC1
|
S=C1NCCCC=CCCCN1
| 199.323
| 59.5698
| 0.5179
| 2
| 3
| 30
| 50.08
|
CC1CC(=NO)C2=CSC(=NN)N12
|
CC1CC(=NO)c2csc(=NN)n21
| false
|
CCC1CC(C)C2C(CC)CCC12
|
N=C1CCn2c1csc2=N
| 198.251
| 49.7109
| 0.467
| 6
| 2
| 23
| 75.9
|
CC=C1CC2=C(C)NS(=O)(=O)C2O1
|
CC=C1CC2=C(C)NS(=O)(=O)C2O1
| true
|
CCC1CC2C(C)CC(C)(C)C2C1
|
C=C1CC2=CNS(=O)(=O)C2O1
| 201.247
| 48.0025
| 0.8436
| 3
| 1
| 24
| 55.4
|
CC1CC2CN2S(=O)(=O)C(=C1)C#C
|
C#CC1=CC(C)CC2CN2S1(=O)=O
| false
|
CCC1CC(C)CC2CC2C1(C)C
|
O=S1(=O)C=CCCC2CN21
| 197.259
| 50.1108
| 0.5573
| 2
| 0
| 24
| 37.15
|
OC1C(=C)CC2=C1CCS(=O)(=O)N2
|
C=C1CC2=C(CCS(=O)(=O)N2)C1O
| false
|
CC1CC2CC(C)(C)CCC2C1C
|
C=C1CC2=C(C1)NS(=O)(=O)CC2
| 201.247
| 48.3293
| -0.1156
| 3
| 2
| 24
| 66.4
|
OC1=CC(Cl)=C2C=CCOCC2=C1
|
Oc1cc(Cl)c2c(c1)COCC=C2
| false
|
CC1CC(C)C2CCCCCC2C1
|
C1=Cc2ccccc2COC1
| 196.633
| 51.8068
| 2.589
| 2
| 1
| 22
| 29.46
|
NC1CC2N(C1)C1=NC=C(Cl)C=C21
|
NC1CC2c3cc(Cl)cnc3N2C1
| false
|
CC1CCC2C(C1)C1CC(C)CC21
|
c1cnc2c(c1)C1CCCN21
| 195.653
| 51.9264
| 1.3271
| 3
| 1
| 23
| 42.15
|
CNC(=S)N1OCC23CC2CN=C13
|
CNC(=S)N1OCC23CC2CN=C13
| true
|
CCC(C)C1CCC23CC2CCC13
|
C1N=C2NOCC23CC13
| 197.263
| 52.2907
| 0.1563
| 3
| 1
| 24
| 36.86
|
CC1=C2SC(CCC#C)=NC2=CN1
|
C#CCCc1nc2c[nH]c(C)c2s1
| false
|
CCCCC1CC2CCC(C)C2C1
|
c1nc2c[nH]cc2s1
| 190.271
| 55.8617
| 2.49862
| 2
| 1
| 23
| 28.68
|
CC(=O)NN=CC(=O)C1=CSC=C1
|
CC(=O)NN=CC(=O)c1ccsc1
| false
|
CC(C)CCCC(C)C1CCCC1
|
c1ccsc1
| 196.231
| 50.9582
| 1.0527
| 4
| 1
| 21
| 58.53
|
N=CNNCC1C=CC2=C1SN=C2
|
N=CNNCC1C=Cc2cnsc21
| false
|
CCCCCC1CCC2CCCC12
|
C1=Cc2cnsc2C1
| 194.263
| 53.8111
| 0.95477
| 4
| 3
| 23
| 60.8
|
CC1NC(=S)N(N=CNO)C2CC12
|
CC1NC(=S)N(N=CNO)C2CC12
| true
|
CCCCC1C(C)CC(C)C2CC12
|
S=C1NCC2CC2N1
| 200.267
| 52.3439
| -0.1244
| 3
| 3
| 25
| 59.89
|
C=CNS(=O)(=O)C(=C)OC=CC=O
|
C=CNS(=O)(=O)C(=C)OC=CC=O
| true
|
CCCCCC(C)C(C)(C)CCC
| 203.219
| 47.6815
| 0.2497
| 4
| 1
| 22
| 72.47
|
|
C=C1CC2NCC=CC(C1)S2(=O)=O
|
C=C1CC2C=CCNC(C1)S2(=O)=O
| false
|
CC1CC2CCCCC(C1)C2(C)C
|
C=C1CC2C=CCNC(C1)S2(=O)=O
| 199.275
| 52.0125
| 0.6053
| 3
| 1
| 26
| 46.17
|
NC1CC(=CC1=C)C1=NN=C(N)S1
|
C=C1C=C(c2nnc(N)s2)CC1N
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
C=C1C=C(c2nncs2)CC1
| 194.263
| 54.0308
| 0.7909
| 5
| 2
| 23
| 77.82
|
CC1C2(C)CC3(CN=C2N3)S1(=O)=O
|
CC1C2(C)CC3(CN=C2N3)S1(=O)=O
| true
|
CC1C2(C)CC3(CCC2C3)C1(C)C
|
O=S1(=O)CC2CC13CN=C2N3
| 200.263
| 49.2745
| -0.0887
| 4
| 1
| 25
| 58.53
|
CN1SC=C(C1=O)C1(C)CNC1=O
|
Cn1scc(C2(C)CNC2=O)c1=O
| false
|
CC1CCC(C2(C)CCC2C)C1C
|
O=C1NCC1c1cs[nH]c1=O
| 198.247
| 49.9217
| -0.1657
| 4
| 1
| 23
| 51.1
|
O=S1(=O)CC(CON1)C1=CON=N1
|
O=S1(=O)CC(c2conn2)CON1
| false
|
CC1(C)CCCC(C2CCCC2)C1
|
O=S1(=O)CC(c2conn2)CON1
| 205.195
| 39.9135
| -0.9822
| 6
| 1
| 20
| 94.32
|
CC1CS(=O)(=O)COC(=O)N1N=C
|
C=NN1C(=O)OCS(=O)(=O)CC1C
| false
|
CCC1C(C)CCC(C)(C)CC1C
|
O=C1NCCS(=O)(=O)CO1
| 206.223
| 45.9848
| -0.185
| 5
| 0
| 23
| 76.04
|
CC1(O)CNC(=S)NN=CC(=O)C1
|
CC1(O)CNC(=S)NN=CC(=O)C1
| true
|
CC1CCCC(C)CC(C)(C)CC1
|
O=C1C=NNC(=S)NCCC1
| 201.251
| 52.4762
| -0.8399
| 4
| 3
| 24
| 73.72
|
CC1(N)CC(=C)C2=C1SC(N)=C2O
|
C=C1CC(C)(N)c2sc(N)c(O)c21
| false
|
CC1CC2C(C(C)CC2(C)C)C1C
|
C=C1CCc2sccc21
| 196.275
| 55.5866
| 1.6267
| 4
| 3
| 25
| 72.27
|
C=CC1(NNS(=O)(=O)NC=C1)C#C
|
C#CC1(C=C)C=CNS(=O)(=O)NN1
| false
|
CCC1(CC)CCCC(C)(C)CC1
|
O=S1(=O)NC=CCNN1
| 199.235
| 49.2279
| -0.9997
| 3
| 3
| 22
| 70.23
|
CNCC1(C)OC=CC2=C1C=NS2
|
CNCC1(C)OC=Cc2sncc21
| false
|
CCCC1(C)CCCC2CCCC21
|
C1=Cc2sncc2CO1
| 196.275
| 53.5117
| 1.5786
| 4
| 1
| 25
| 34.15
|
CCC(=CC1CC1)C1=NC(=O)NS1
|
CCC(=CC1CC1)c1nc(=O)[nH]s1
| false
|
CCC(CC1CC1)C1CCC(C)C1
|
O=c1nc(C=CC2CC2)s[nH]1
| 196.275
| 53.7267
| 2.0348
| 3
| 1
| 25
| 45.75
|
CC1=CCNCCC2=C1C(N)=NS2
|
CC1=CCNCCc2snc(N)c21
| false
|
CC1CCCCCC2CCC(C)C12
|
C1=Cc2cnsc2CCNC1
| 195.291
| 56.7511
| 1.2743
| 4
| 2
| 26
| 50.94
|
CNN(C=C)C(=S)N(CC#N)C=C
|
C=CN(CC#N)C(=S)N(C=C)NC
| false
|
CCCC(CC)C(C)C(CC)CC
| 196.279
| 56.2097
| 0.82028
| 3
| 1
| 25
| 42.3
|
|
NCC#CC1=C(C(O)=O)C(=O)SN1
|
NCC#Cc1[nH]sc(=O)c1C(=O)O
| false
|
CCCCC1CCC(C)C1C(C)C
|
O=c1cc[nH]s1
| 198.203
| 47.8314
| -0.5552
| 4
| 3
| 19
| 96.18
|
CN1CC=C2C3NC3S(=O)(=O)C12C
|
CN1CC=C2C3NC3S(=O)(=O)C21C
| false
|
CC1CCC2C3CC3C(C)(C)C12C
|
O=S1(=O)C2NCC=C2C2NC21
| 200.263
| 48.7495
| -0.6993
| 4
| 1
| 25
| 59.32
|
CCCC1C=CN(C=N)C(=S)N1O
|
CCCC1C=CN(C=N)C(=S)N1O
| true
|
CCCC1CCC(CC)C(C)C1C
|
S=C1NC=CCN1
| 199.279
| 54.6822
| 1.56757
| 3
| 2
| 26
| 50.56
|
NC=C1C(NC2=C1C(O)=CS2)=NN
|
NC=C1C(=NN)Nc2scc(O)c21
| false
|
CCC1CC2CCC(C)C2C1CC
|
C=C1C(=N)Nc2sccc21
| 196.235
| 53.3933
| 0.451
| 5
| 4
| 21
| 96.66
|
CC=C1C2C(O)C2(C)NNS1(=O)=O
|
CC=C1C2C(O)C2(C)NNS1(=O)=O
| true
|
CCC1C2C(C)C2(C)CCC1(C)C
|
C=C1C2CC2NNS1(=O)=O
| 204.251
| 46.85
| -0.9228
| 4
| 3
| 25
| 78.43
|
O=S1(=O)C2CCC#CCC=CC1O2
|
O=S1(=O)C2C=CCC#CCCC1O2
| false
|
CC1(C)C2CCCCCCCC1C2
|
O=S1(=O)C2C=CCC#CCCC1O2
| 198.243
| 48.3478
| 0.8271
| 3
| 0
| 23
| 43.37
|
CN1SC(=O)C(CC2CNN=C2)=N1
|
Cn1nc(CC2C=NNC2)c(=O)s1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
O=c1s[nH]nc1CC1C=NNC1
| 198.251
| 51.0437
| -0.4105
| 6
| 1
| 23
| 59.28
|
NN1CC=CC(CCS1(=O)=O)C=C
|
C=CC1C=CCN(N)S(=O)(=O)CC1
| false
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)CCCC=CCN1
| 202.279
| 52.1242
| 0.254
| 3
| 1
| 27
| 63.4
|
COCC(O)C(=C)C1=NC(N)=NS1
|
C=C(c1nc(N)ns1)C(O)COC
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1ncsn1
| 201.251
| 51.2382
| 0.1408
| 6
| 2
| 24
| 81.26
|
CC(C)C(C=O)C1NC2=NSC=C12
|
CC(C)C(C=O)C1Nc2nscc21
| false
|
CCC(C(C)C)C1CC2CCCC21
|
c1snc2c1CN2
| 196.275
| 52.8697
| 2.0808
| 4
| 1
| 25
| 41.99
|
CCC(=CC1=CSC=C1)C(N)C#C
|
C#CC(N)C(=Cc1ccsc1)CC
| false
|
CCC(C)C(CC)CC1CCCC1
|
c1ccsc1
| 191.299
| 59.3954
| 2.502
| 2
| 1
| 26
| 26.02
|
CN1CCN(C)S(=O)(=O)C1CCO
|
CN1CCN(C)S(=O)(=O)C1CCO
| true
|
CCCC1C(C)CCC(C)C1(C)C
|
O=S1(=O)CNCCN1
| 208.283
| 49.6706
| -1.0981
| 4
| 1
| 29
| 60.85
|
NCC1CC=COC2=NN=C(N1)S2
|
NCC1CC=COc2nnc(s2)N1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=COc2nnc(s2)NCC1
| 198.251
| 50.7591
| 0.5735
| 6
| 2
| 23
| 73.06
|
CN1C(C=O)=CC(=O)C(Cl)=C1C#C
|
C#Cc1c(Cl)c(=O)cc(C=O)n1C
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
O=c1cc[nH]cc1
| 195.605
| 50.0155
| 0.8325
| 3
| 0
| 19
| 39.07
|
NS(=O)(=O)C1OCC=C1OCC#C
|
C#CCOC1=CCOC1S(N)(=O)=O
| false
|
CCCCC1CCCC1C(C)(C)C
|
C1=CCOC1
| 203.219
| 45.7152
| -0.8351
| 4
| 1
| 22
| 78.62
|
ONC(=S)N1OC(=O)C2CC=CC12
|
O=C1ON(C(=S)NO)C2C=CCC12
| false
|
CCC(C)C1CC(C)C2CCCC21
|
O=C1ONC2C=CCC12
| 200.219
| 46.4862
| -0.0314
| 4
| 2
| 21
| 61.8
|
CC=C(C=NO)C1=CC(=O)N(C)S1
|
CC=C(C=NO)c1cc(=O)n(C)s1
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
O=c1ccs[nH]1
| 198.247
| 53.4895
| 1.3101
| 5
| 1
| 23
| 54.59
|
CC1(N)C=CC2C1N2NS(N)(=O)=O
|
CC1(N)C=CC2C1N2NS(N)(=O)=O
| true
|
CC(C)(C)CC1C2CCC(C)(C)C21
|
C1=CC2NC2C1
| 204.255
| 47.3903
| -1.9655
| 4
| 3
| 25
| 101.22
|
NS(=O)(=O)CCCC(CC#N)=NO
|
N#CCC(CCCS(N)(=O)=O)=NO
| false
|
CCCC(CC)CCCC(C)(C)C
| 205.239
| 46.6597
| -0.20102
| 5
| 2
| 24
| 116.54
|
|
CN(C)C(=S)N1C=COC(=C)C1=O
|
C=C1OC=CN(C(=S)N(C)C)C1=O
| false
|
CC(C)C(C)C1CCCC(C)C1C
|
C=C1OC=CNC1=O
| 198.247
| 52.496
| 0.6766
| 3
| 0
| 23
| 32.78
|
CC1=C(ON2C=C(Cl)C=C2C1)C=O
|
CC1=C(C=O)On2cc(Cl)cc2C1
| false
|
CCC1CC2CC(C)CC2CC1C
|
C1=COn2cccc2C1
| 197.621
| 48.49
| 1.5991
| 3
| 0
| 21
| 31.23
|
CC1CONS(=O)(=O)C11CC1C#C
|
C#CC1CC12C(C)CONS2(=O)=O
| false
|
CCC1CC12C(C)CCCC2(C)C
|
O=S1(=O)NOCCC12CC2
| 201.247
| 46.8425
| -0.121
| 3
| 1
| 24
| 55.4
|
CC(O)C1(O)C(C)(NS1(=O)=O)C=C
|
C=CC1(C)NS(=O)(=O)C1(O)C(C)O
| false
|
CCC1(C)CC(C)(C)C1(C)C(C)C
|
O=S1(=O)CCN1
| 207.251
| 47.2881
| -1.0665
| 4
| 3
| 26
| 86.63
|
O=S1(=O)COCC(CC2CO2)=CO1
|
O=S1(=O)COCC(CC2CO2)=CO1
| true
|
CC1(C)CCCC(CC2CC2)CC1
|
O=S1(=O)COCC(CC2CO2)=CO1
| 206.219
| 43.2638
| -0.0067
| 5
| 0
| 23
| 65.13
|
O=S1(=O)NCC2(N1)C1NC2C2OC12
|
O=S1(=O)NCC2(N1)C1NC2C2OC21
| false
|
CC1(C)CCC2(C1)C1CC2C2CC21
|
O=S1(=O)NCC2(N1)C1NC2C2OC21
| 203.223
| 42.1619
| -2.7158
| 4
| 3
| 22
| 82.76
|
CCC1CC(C)CCC2=C1C=CS2
|
CCC1CC(C)CCc2sccc21
| false
|
CCC1CC(C)CCC2CCCC21
|
c1cc2c(s1)CCCCC2
| 194.343
| 59.453
| 4.2141
| 1
| 0
| 31
| 0
|
NC(=N)C(=C)CC1=C(Cl)C(O)=CN1
|
C=C(Cc1[nH]cc(O)c1Cl)C(=N)N
| false
|
CC(C)C(C)CC1CCC(C)C1C
|
c1cc[nH]c1
| 199.641
| 52.2256
| 1.40837
| 2
| 4
| 23
| 85.89
|
CC1OC=CC2=C1C(=N)N(S2)C=C
|
C=Cn1sc2c(c1=N)C(C)OC=C2
| false
|
CCC1CC2CCCC(C)C2C1C
|
N=c1[nH]sc2c1COC=C2
| 194.259
| 53.0847
| 2.19147
| 4
| 1
| 23
| 38.01
|
S=C1NCC2(CCC3CC3C2)NN1
|
S=C1NCC2(CCC3CC3C2)NN1
| true
|
CC1CCC2(CC1)CCC1CC1C2
|
S=C1NCC2(CCC3CC3C2)NN1
| 197.307
| 55.0511
| 0.5275
| 2
| 3
| 28
| 36.09
|
CC(N)C1CC(=C)S(=O)(=O)NC1=O
|
C=C1CC(C(C)N)C(=O)NS1(=O)=O
| false
|
CC(C)C1CC(C)C(C)(C)CC1C
|
C=C1CCC(=O)NS1(=O)=O
| 204.251
| 47.9589
| -0.6868
| 4
| 2
| 25
| 89.26
|
OS(=O)(=O)C=CC(=C)C1C=CC=C1
|
C=C(C=CS(=O)(=O)O)C1C=CC=C1
| false
|
CC(CCC(C)(C)C)C1CCCC1
|
C1=CCC=C1
| 198.243
| 51.5986
| 1.6863
| 2
| 1
| 23
| 54.37
|
C=C1CNN2C1=COCCS2(=O)=O
|
C=C1CNN2C1=COCCS2(=O)=O
| true
|
CC1CCC2C1CCCCC2(C)C
|
C=C1CNN2C1=COCCS2(=O)=O
| 202.235
| 46.8035
| -0.4358
| 4
| 1
| 23
| 58.64
|
CC=CS(=O)(=O)C1C=C(C)CC1C
|
CC=CS(=O)(=O)C1C=C(C)CC1C
| true
|
CCCC(C)(C)C1CC(C)CC1C
|
C1=CCCC1
| 200.303
| 55.0598
| 2.2895
| 2
| 0
| 29
| 34.14
|
CNC1=C(SC(COC)=C1)N1CC1
|
CNc1cc(COC)sc1N1CC1
| false
|
CCCC1CC(CC)C(C2CC2)C1
|
c1csc(N2CC2)c1
| 198.291
| 56.7917
| 1.7562
| 4
| 1
| 27
| 24.27
|
N=C1NNCC2CC(C#C1)S2(=O)=O
|
N=C1C#CC2CC(CNN1)S2(=O)=O
| false
|
CC1CCCC2CC(CC1)C2(C)C
|
N=C1C#CC2CC(CNN1)S2(=O)=O
| 199.235
| 47.7539
| -1.36943
| 4
| 3
| 22
| 82.05
|
CC1NC1C1CC2=C(C=CS2)C1=O
|
CC1NC1C1Cc2sccc2C1=O
| false
|
CC1CC1C1CC2CCCC2C1C
|
O=C1c2ccsc2CC1C1CN1
| 193.271
| 52.2292
| 1.4634
| 3
| 1
| 24
| 39.01
|
CC12CS(=O)(=O)NC1CNN=CO2
|
CC12CS(=O)(=O)NC1CNN=CO2
| true
|
CC1(C)CC2CCCCCC2(C)C1
|
O=S1(=O)CC2OC=NNCC2N1
| 205.239
| 46.6952
| -1.3902
| 5
| 2
| 24
| 79.79
|
CNC1C(O)CC1(N)C1=CSN=N1
|
CNC1C(O)CC1(N)c1csnn1
| false
|
CCC1C(C)CC1(C)C1CCCC1
|
c1snnc1C1CCC1
| 200.267
| 49.2459
| -0.9553
| 6
| 3
| 25
| 84.06
|
CCC(=C)C1=CC(C)OCS1(=O)=O
|
C=C(CC)C1=CC(C)OCS1(=O)=O
| false
|
CCC(C)C1CC(C)CCC1(C)C
|
O=S1(=O)C=CCOC1
| 202.275
| 51.8478
| 1.6275
| 3
| 0
| 27
| 43.37
|
O=C1CCC2CC2CC2=C1C=NS2
|
O=C1CCC2CC2Cc2sncc21
| false
|
CC1CCC2CC2CC2CCCC12
|
O=C1CCC2CC2Cc2sncc21
| 193.271
| 50.9795
| 2.2982
| 3
| 0
| 24
| 29.96
|
C=C(C(=O)COC=O)C1=CN=NS1
|
C=C(C(=O)COC=O)c1cnns1
| false
|
CCCCC(C)C(C)C1CCCC1
|
c1csnn1
| 198.203
| 45.966
| 0.2934
| 6
| 0
| 19
| 69.15
|
CN1CCC(=NN=C1)C1=NC=CS1
|
CN1C=NN=C(c2nccs2)CC1
| false
|
CC1CCCC(C2CCCC2)CC1
|
C1=NN=C(c2nccs2)CCN1
| 194.263
| 54.39
| 1.211
| 5
| 0
| 23
| 40.85
|
CC(CCN)C1=CC=C(Cl)C(Cl)=C1
|
CC(CCN)c1ccc(Cl)c(Cl)c1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
c1ccccc1
| 218.127
| 58.5484
| 3.4457
| 1
| 1
| 26
| 26.02
|
CON=C1CC(=C)C(N)=CS1(=O)=O
|
C=C1CC(=NOC)S(=O)(=O)C=C1N
| false
|
CCCC1CC(C)C(C)CC1(C)C
|
C=C1C=CS(=O)(=O)C(=N)C1
| 202.235
| 49.3912
| 0.1211
| 5
| 1
| 23
| 81.75
|
CC12CC(C1)C1=C2S(=O)(=O)C=C1N
|
CC12CC(C1)C1=C2S(=O)(=O)C=C1N
| true
|
CC1CC(C)(C)C2C1C1CC2(C)C1
|
O=S1(=O)C=CC2=C1C1CC2C1
| 197.259
| 49.0472
| 0.8989
| 3
| 1
| 24
| 60.16
|
CN(C)S(=O)(=O)C1CC(=O)CC=C1
|
CN(C)S(=O)(=O)C1C=CCC(=O)C1
| false
|
CC1CCCC(C(C)(C)C(C)C)C1
|
O=C1CC=CCC1
| 203.263
| 49.7758
| 0.1655
| 3
| 0
| 26
| 54.45
|
CCC(C)CC1=C(C#N)C(Cl)=CS1
|
CCC(C)Cc1scc(Cl)c1C#N
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1ccsc1
| 213.733
| 57.203
| 3.86178
| 2
| 0
| 25
| 23.79
|
NCC1CC(=C)C2=NSC(CN)=C12
|
C=C1CC(CN)c2c1nsc2CN
| false
|
CCC1CCC2C(C)CC(CC)C12
|
C=C1CCc2csnc21
| 195.291
| 55.4518
| 1.061
| 4
| 2
| 26
| 64.93
|
CC(C=CS(N)(=O)=O)=C(C)C(N)=N
|
CC(C=CS(N)(=O)=O)=C(C)C(=N)N
| false
|
CC(C)C(C)C(C)CCC(C)(C)C
| 203.267
| 52.5353
| 0.06097
| 3
| 3
| 26
| 110.03
|
|
C=C1CC2C3C2S(=O)(=O)C2C1CN32
|
C=C1CC2C3C2S(=O)(=O)C2C1CN32
| true
|
CC1CC2C3C4CC1C4C(C)(C)C23
|
C=C1CC2C3C2S(=O)(=O)C2C1CN32
| 197.259
| 47.7268
| -0.0004
| 3
| 0
| 24
| 37.38
|
CN=C(N(C)C)S(=O)(=O)C#CCO
|
CN=C(N(C)C)S(=O)(=O)C#CCO
| true
|
CCCCC(C)(C)C(CC)C(C)C
| 204.251
| 50.8276
| -1.0982
| 4
| 1
| 25
| 69.97
|
|
CC(O)S(=O)(=O)C1C2CC1OCO2
|
CC(O)S(=O)(=O)C1C2CC1OCO2
| true
|
CC(C)C(C)(C)C1C2CCCC1C2
|
C1OC2CC(C2)O1
| 208.235
| 43.6186
| -0.7467
| 5
| 1
| 25
| 72.83
|
CC#CC=CCC1=NSC(O1)=NO
|
CC#CC=CCc1nsc(=NO)o1
| false
|
CCCCCCC1CCC(CC)C1
|
N=c1ocns1
| 196.231
| 48.0235
| 1.148
| 5
| 1
| 21
| 58.62
|
NC1CNC(=S)N2CC3CC(O3)C12
|
NC1CNC(=S)N2CC3CC(O3)C12
| true
|
CC1CCC(C)C2C3CC(C3)CC12
|
S=C1NCCC2C3CC(CN12)O3
| 199.279
| 52.3481
| -0.9565
| 3
| 2
| 26
| 50.52
|
CC1=C(C)S(=O)(=O)OC=C(C1)C=C
|
C=CC1=COS(=O)(=O)C(C)=C(C)C1
| false
|
CCC1CCC(C)(C)C(C)C(C)C1
|
O=S1(=O)C=CCC=CO1
| 200.259
| 51.2758
| 2.1003
| 3
| 0
| 25
| 43.37
|
OC1=C2C=CCC2=NC2=CSN=C12
|
Oc1c2c(nc3csnc13)CC=C2
| false
|
CC1C2CCCC2CC2CCCC21
|
C1=Cc2cc3nscc3nc2C1
| 190.227
| 51.8178
| 1.9662
| 4
| 1
| 19
| 46.01
|
OCC1C(NC(=S)NC1=C)C(O)=O
|
C=C1NC(=S)NC(C(=O)O)C1CO
| false
|
CCC1C(C)CC(C)CC1C(C)C
|
C=C1CCNC(=S)N1
| 202.235
| 50.009
| -0.9605
| 3
| 4
| 23
| 81.59
|
NN1C2C3C(O)C3CC2OS1(=O)=O
|
NN1C2C(CC3C(O)C32)OS1(=O)=O
| false
|
CC1C2CC3CC(C)(C)C(C)C3C12
|
O=S1(=O)NC2C(CC3CC32)O1
| 206.223
| 41.211
| -1.8151
| 5
| 2
| 23
| 92.86
|
CNC1=C(N)N(C)C2=C1N=C(C)S2
|
CNc1c(N)n(C)c2sc(C)nc12
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
c1cc2ncsc2[nH]1
| 196.279
| 57.2871
| 1.56712
| 5
| 2
| 25
| 55.87
|
CC1(CO)CNS(=O)(=O)C=CC1O
|
CC1(CO)CNS(=O)(=O)C=CC1O
| true
|
CCC1(C)CCC(C)(C)CCC1C
|
O=S1(=O)C=CCCCN1
| 207.251
| 47.2621
| -1.2074
| 4
| 3
| 26
| 86.63
|
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