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=CCN=C(NC(=S)NO)C#C
|
C#CC(=NCC=CC)NC(=S)NO
| false
|
CCCCCC(CC)CC(C)CC
| 197.263
| 56.6049
| 0.4475
| 3
| 3
| 24
| 56.65
|
|
CC1C(CC(O)C=O)N1S(C)(=O)=O
|
CC1C(CC(O)C=O)N1S(C)(=O)=O
| true
|
CCC(C)CC1C(C)C1C(C)(C)C
|
C1CN1
| 207.251
| 46.6206
| -1.0314
| 4
| 1
| 26
| 74.45
|
NC1C2C=CC(=C)C1N2S(N)(=O)=O
|
C=C1C=CC2C(N)C1N2S(N)(=O)=O
| false
|
CC1CCC2C(C)C1C2C(C)(C)C
|
C=C1C=CC2CC1N2
| 201.251
| 48.7776
| -1.304
| 3
| 2
| 24
| 89.42
|
CNC(CN=CN)C#CS(O)(=O)=O
|
CNC(C#CS(=O)(=O)O)CN=CN
| false
|
CCCCC(CC)CCC(C)(C)C
| 205.239
| 49.7187
| -1.5899
| 4
| 3
| 24
| 104.78
|
|
NC1=C(N)C2=C(S1)C(=O)NC(=C)O2
|
C=C1NC(=O)c2sc(N)c(N)c2O1
| false
|
CC1CC(C)C2CC(C)C(C)C2C1
|
C=C1NC(=O)c2sccc2O1
| 197.219
| 50.378
| 0.5059
| 5
| 3
| 20
| 90.37
|
OCC(O)CC1=C(CC=C)SN=C1
|
C=CCc1sncc1CC(O)CO
| false
|
CCCC1CCCC1CC(C)CC
|
c1cnsc1
| 199.275
| 52.8116
| 0.7673
| 4
| 2
| 26
| 53.35
|
CCCC1(O)CS(=O)(=O)C1C(C)C
|
CCCC1(O)CS(=O)(=O)C1C(C)C
| true
|
CCCC1(C)CC(C)(C)C1C(C)C
|
O=S1(=O)CCC1
| 206.307
| 52.2706
| 0.9706
| 3
| 1
| 31
| 54.37
|
C=CC1=CC2=COCCN2C(=S)N1
|
C=CC1=CC2=COCCN2C(=S)N1
| true
|
CCC1CC(C)C2CCCCC2C1
|
S=C1NC=CC2=COCCN12
| 194.259
| 54.7547
| 1.118
| 2
| 1
| 23
| 24.5
|
NN1C2C=CC(O)CC2N(O)C1=S
|
NN1C(=S)N(O)C2CC(O)C=CC21
| false
|
CC1CCC2C(C)C(C)C(C)C2C1
|
S=C1NC2C=CCCC2N1
| 201.251
| 49.5897
| -0.7902
| 4
| 3
| 24
| 72.96
|
CC(=O)C1=C(N)C(Cl)=C(CC#N)O1
|
CC(=O)c1oc(CC#N)c(Cl)c1N
| false
|
CCCC1CC(C(C)C)C(C)C1C
|
c1ccoc1
| 198.609
| 47.4519
| 1.78388
| 4
| 1
| 20
| 80.02
|
CC12CNCC3NNS(=O)(=O)C13O2
|
CC12CNCC3NNS(=O)(=O)C31O2
| false
|
CC1(C)CCC2CCCC3(C)CC213
|
O=S1(=O)NNC2CNCC3OC231
| 205.239
| 44.0699
| -2.119
| 5
| 3
| 24
| 82.76
|
OC1=CN=C(C#N)N1S(=O)(=O)C=C
|
C=CS(=O)(=O)n1c(O)cnc1C#N
| false
|
CCC1CCC(C)C1C(C)(C)CC
|
c1c[nH]cn1
| 199.191
| 43.1216
| -0.21822
| 6
| 1
| 18
| 95.98
|
CNN(C(=S)N(C)N=C)C(C)(C)C
|
C=NN(C)C(=S)N(NC)C(C)(C)C
| false
|
CCC(C)C(C)C(CC)C(C)(C)C
| 202.327
| 60.5617
| 1.0536
| 3
| 1
| 31
| 30.87
|
|
OC1=C2C3OC3CN2C(S1)=NC=N
|
N=CN=c1sc(O)c2n1CC1OC21
| false
|
CCCC1CC(C)C2C1CC1CC12
|
N=c1scc2n1CC1OC21
| 197.219
| 45.9345
| 0.21647
| 5
| 2
| 20
| 73.9
|
CN1C(C)=CCCC2(CO2)S1(=O)=O
|
CC1=CCCC2(CO2)S(=O)(=O)N1C
| false
|
CC1CCCC2(CC2)C(C)(C)C1C
|
O=S1(=O)NC=CCCC12CO2
| 203.263
| 48.3568
| 0.6721
| 3
| 0
| 26
| 49.91
|
OC1(C=CCC11CCO1)S(O)(=O)=O
|
O=S(=O)(O)C1(O)C=CCC12CCO2
| false
|
CC(C)(C)C1(C)CCCC12CCC2
|
C1=CCC2(C1)CCO2
| 206.219
| 43.5554
| -0.3182
| 4
| 2
| 23
| 83.83
|
C=C(CC#N)C#CC1COS1(=O)=O
|
C=C(C#CC1COS1(=O)=O)CC#N
| false
|
CCCC(C)CCC1CCC1(C)C
|
O=S1(=O)CCO1
| 197.215
| 45.8058
| 0.18828
| 4
| 0
| 20
| 67.16
|
C=C1COC2=CC(=O)ONC(=S)N12
|
C=C1COC2=CC(=O)ONC(=S)N12
| true
|
CC1CCC(C)C2C(C)CCC2C1
|
C=C1COC2=CC(=O)ONC(=S)N12
| 198.203
| 46.8397
| 0.02
| 4
| 1
| 19
| 50.8
|
COC=CC(=CC)C1=C(C)N=NS1
|
CC=C(C=COC)c1snnc1C
| false
|
CCCCC(CC)C1CCCC1C
|
c1csnn1
| 196.275
| 54.446
| 2.40992
| 4
| 0
| 25
| 35.01
|
CC1C(C#N)C1C(=O)C1=NSN=C1
|
CC1C(C#N)C1C(=O)c1cnsn1
| false
|
CCC1C(C)C1C(C)C1CCCC1
|
O=C(c1cnsn1)C1CC1
| 193.231
| 45.9965
| 1.12648
| 5
| 0
| 20
| 66.64
|
COC(C)(CONC(N)=S)C(C)=O
|
COC(C)(CONC(N)=S)C(C)=O
| true
|
CCC(C)(CCCC(C)C)C(C)C
| 206.267
| 51.9681
| -0.2547
| 4
| 2
| 27
| 73.58
|
|
CCC1=C2NC(NN2C(=O)S1)=NC
|
CCc1sc(=O)n2[nH]c(=NC)[nH]c12
| false
|
CCC1CC2C(C)CC(CC)C2C1
|
N=c1[nH]c2csc(=O)n2[nH]1
| 198.251
| 51.1104
| 0.1101
| 4
| 2
| 23
| 65.42
|
CCC12CC3CC(N1)C2NC(=S)N3
|
CCC12CC3CC(N1)C2NC(=S)N3
| true
|
CCC12CC3CC(C)CC1C(C3)C2
|
S=C1NC2CC3NC(C2)C3N1
| 197.307
| 55.6251
| 0.1157
| 2
| 3
| 28
| 36.09
|
OCC1CCCC(O1)S(=O)(=O)C=O
|
O=CS(=O)(=O)C1CCCC(CO)O1
| false
|
CCC1CCCC(C(C)(C)CC)C1
|
C1CCOCC1
| 208.235
| 45.2681
| -0.5211
| 5
| 1
| 25
| 80.67
|
CS(=O)(=O)C=CC=CC1CNN=C1
|
CS(=O)(=O)C=CC=CC1C=NNC1
| false
|
CC(C)(C)CCCCC1CCCC1
|
C1=NNCC1
| 200.263
| 53.1085
| 0.3061
| 4
| 1
| 25
| 58.53
|
CS(=O)(=O)C1=NOCC=CCCO1
|
CS(=O)(=O)C1=NOCC=CCCO1
| true
|
CC(C)(C)C1CCCCCCCC1
|
C1=CCON=COCC1
| 205.235
| 47.9398
| 0.2951
| 5
| 0
| 24
| 64.96
|
CC1=C(C=O)C(COS1(=O)=O)C=C
|
C=CC1COS(=O)(=O)C(C)=C1C=O
| false
|
CCC1CCC(C)(C)C(C)C1CC
|
O=S1(=O)C=CCCO1
| 202.231
| 47.3228
| 0.6215
| 4
| 0
| 23
| 60.44
|
OC1=C2C(=CS1)C1C=CC=CC21O
|
Oc1scc2c1C1(O)C=CC=CC21
| false
|
CC1CCC2C3CCCCC3(C)C12
|
C1=CC2c3cscc3C2C=C1
| 192.239
| 50.9016
| 1.8645
| 3
| 2
| 21
| 40.46
|
COC1=C(O)SC2=C1C(C)C=C2C
|
COc1c(O)sc2c1C(C)C=C2C
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
C1=Cc2sccc2C1
| 196.271
| 54.6018
| 2.9827
| 3
| 1
| 25
| 29.46
|
CCCN(C(C)C)C1=CN=C(C)S1
|
CCCN(c1cnc(C)s1)C(C)C
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
c1cscn1
| 198.335
| 59.624
| 3.07632
| 3
| 0
| 31
| 16.13
|
CC12CNC(=S)NCC1CC2C#N
|
CC12CNC(=S)NCC1CC2C#N
| true
|
CCC1CC2CCC(C)CCC12C
|
S=C1NCC2CCC2CN1
| 195.291
| 53.9204
| 0.63008
| 2
| 2
| 26
| 47.85
|
CC1CCC(C)(CN1)S(=O)(=O)NO
|
CC1CCC(C)(S(=O)(=O)NO)CN1
| false
|
CCC(C)(C)C1(C)CCC(C)CC1
|
C1CCNCC1
| 208.283
| 48.9457
| -0.1744
| 4
| 3
| 29
| 78.43
|
C=NN=CNC(=O)CC1=CSN=C1
|
C=NN=CNC(=O)Cc1cnsc1
| false
|
CCCCCC(C)CC1CCCC1
|
c1cnsc1
| 196.235
| 52.0017
| 0.4457
| 5
| 1
| 21
| 66.71
|
O=S1(=O)CC2CC=CC2(C=C1)C#C
|
C#CC12C=CCC1CS(=O)(=O)C=C2
| false
|
CCC12CCCC1CC(C)(C)CC2
|
O=S1(=O)C=CC2C=CCC2C1
| 194.255
| 51.4398
| 1.1242
| 2
| 0
| 23
| 34.14
|
CC1N2CCN=C2CNNS1(=O)=O
|
CC1N2CCN=C2CNNS1(=O)=O
| true
|
CC1C2CCCC2CCCC1(C)C
|
O=S1(=O)CN2CCN=C2CNN1
| 204.255
| 48.5282
| -1.5159
| 5
| 2
| 25
| 73.8
|
CC(=O)C1(O)COC2=NSC(C)=C12
|
CC(=O)C1(O)COc2nsc(C)c21
| false
|
CC1CCC2CCC(C)(C(C)C)C12
|
c1snc2c1CCO2
| 199.231
| 46.9238
| 0.62052
| 5
| 1
| 22
| 59.42
|
CC1OC(COCS1(=O)=O)=CC#C
|
C#CC=C1COCS(=O)(=O)C(C)O1
| false
|
CCCC1CCCC(C)(C)C(C)C1
|
C=C1COCS(=O)(=O)CO1
| 202.231
| 47.2018
| 0.2686
| 4
| 0
| 23
| 52.6
|
C1COCON=CC2=NC(C1)=CS2
|
C1=NOCOCCCc2csc1n2
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1=NOCOCCCc2csc1n2
| 198.247
| 49.933
| 1.4139
| 5
| 0
| 23
| 43.71
|
C=C1NC(=O)C=CS(=O)(=O)NC=N1
|
C=C1N=CNS(=O)(=O)C=CC(=O)N1
| false
|
CC1CCCC(C)(C)CCC(C)C1
|
C=C1N=CNS(=O)(=O)C=CC(=O)N1
| 201.207
| 46.9702
| -0.9512
| 4
| 2
| 20
| 87.63
|
ON=C1SNC(=C1)C1=CCNC1=O
|
O=C1NCC=C1c1cc(=NO)s[nH]1
| false
|
CCC1CCC(C2CCCC2C)C1
|
N=c1cc(C2=CCNC2=O)[nH]s1
| 197.219
| 47.0059
| -0.1207
| 4
| 3
| 20
| 77.48
|
CNC(=S)NOCC1=CN(O)C=C1
|
CNC(=S)NOCc1ccn(O)c1
| false
|
CCC(C)CCCC1CCC(C)C1
|
c1cc[nH]c1
| 201.251
| 51.1989
| 0.2509
| 4
| 3
| 24
| 58.45
|
COCC1=NSC(=C1)C(C)(C)C=C
|
C=CC(C)(C)c1cc(COC)ns1
| false
|
CCCC1CCC(C(C)(C)CC)C1
|
c1cnsc1
| 197.303
| 56.05
| 2.7531
| 3
| 0
| 28
| 22.12
|
CCC1(CO1)C1OCS(=O)(=O)C1=C
|
C=C1C(C2(CC)CO2)OCS1(=O)=O
| false
|
CCC1(C2CCC(C)(C)C2C)CC1
|
C=C1C(C2CO2)OCS1(=O)=O
| 204.247
| 46.7738
| 0.4502
| 4
| 0
| 25
| 55.9
|
CC1(CC(O)CS(=O)(=O)CO)CN1
|
CC1(CC(O)CS(=O)(=O)CO)CN1
| true
|
CCC(C)(C)CC(C)CC1(C)CC1
|
C1CN1
| 209.267
| 47.9041
| -1.5361
| 5
| 3
| 28
| 96.54
|
NCC1=NC(=CS1)N1C=C(O)C=N1
|
NCc1nc(-n2cc(O)cn2)cs1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1cnn(-c2cscn2)c1
| 196.235
| 48.7922
| 0.4931
| 6
| 2
| 21
| 76.96
|
CNC(=S)NC(=C)C(=NOC)C#C
|
C#CC(=NOC)C(=C)NC(=S)NC
| false
|
CCCC(CC)C(C)CC(C)CC
| 197.263
| 57.2104
| 0.2296
| 3
| 2
| 24
| 45.65
|
|
OC12C3OC(CS1(=O)=O)C1NC1C23
|
O=S1(=O)CC2OC3C(C4NC24)C31O
| false
|
CC1(C)CC2CC3C(C4CC24)C31C
|
O=S1(=O)CC2OC3C(C4NC24)C31
| 203.219
| 41.5993
| -2.159
| 5
| 2
| 22
| 85.54
|
CNC(CS(=O)(=O)C=C(C)C)=NC
|
CN=C(CS(=O)(=O)C=C(C)C)NC
| false
|
CCC(CC)CC(C)(C)CC(C)C
| 204.295
| 55.6365
| 0.5726
| 3
| 1
| 29
| 58.53
|
|
CC1=CC2=C(S1)C(C)(O)C(O2)C=O
|
Cc1cc2c(s1)C(C)(O)C(C=O)O2
| false
|
CCC1CC2CC(C)CC2C1(C)C
|
c1cc2c(s1)CCO2
| 198.243
| 49.1068
| 1.22392
| 4
| 1
| 23
| 46.53
|
CC12CC(C1)OC(=O)OCS2(=O)=O
|
CC12CC(C1)OC(=O)OCS2(=O)=O
| true
|
CC1CCC(C)(C)C2(C)CC(C1)C2
|
O=C1OCS(=O)(=O)C2CC(C2)O1
| 206.219
| 42.7798
| 0.4466
| 5
| 0
| 23
| 69.67
|
CC1C(N)C(C=C)C2=C1C(C)=NS2
|
C=CC1c2snc(C)c2C(C)C1N
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
c1nsc2c1CCC2
| 194.303
| 56.1794
| 2.16552
| 3
| 1
| 27
| 38.91
|
ON=CC1C(=C)CC=CNS1(=O)=O
|
C=C1CC=CNS(=O)(=O)C1C=NO
| false
|
CCCC1C(C)CCCCC1(C)C
|
C=C1CC=CNS(=O)(=O)C1
| 202.235
| 49.019
| 0.208
| 4
| 2
| 23
| 78.76
|
CC1CNC2=NOS(=O)(=O)ON2C1
|
CC1CNC2=NOS(=O)(=O)ON2C1
| true
|
CC1CCC2CCC(C)(C)CC2C1
|
O=S1(=O)ON=C2NCCCN2O1
| 207.211
| 42.3975
| -0.9947
| 7
| 1
| 22
| 80.23
|
CC(N)=C(C)C1=NOS(=O)(=O)OC1
|
CC(N)=C(C)C1=NOS(=O)(=O)OC1
| true
|
CC(C)C(C)C1CCC(C)(C)CC1
|
O=S1(=O)OCC=NO1
| 206.223
| 45.9532
| -0.1134
| 6
| 1
| 23
| 90.98
|
CC1=NNC(=O)S(=O)(=O)CCC#C1
|
CC1=NNC(=O)S(=O)(=O)CCC#C1
| true
|
CC1CCCCC(C)(C)C(C)CC1
|
O=C1NN=CC#CCCS1(=O)=O
| 200.219
| 47.8205
| -0.1062
| 4
| 1
| 21
| 75.6
|
CNC(=S)N(N=CC=C)C(=O)C#C
|
C#CC(=O)N(N=CC=C)C(=S)NC
| false
|
CCCCC(C(C)CC)C(C)CC
| 195.247
| 56.0257
| 0.1243
| 3
| 1
| 22
| 44.7
|
|
NC=C(C(N)=O)S(=O)(=O)CC=NO
|
NC=C(C(N)=O)S(=O)(=O)CC=NO
| true
|
CCCCC(C)(C)C(CC)C(C)C
| 207.211
| 45.5301
| -1.8534
| 6
| 3
| 22
| 135.84
|
|
ON1C=NC2=C1OC1=C2SC(O)=C1
|
Oc1cc2oc3c(ncn3O)c2s1
| false
|
CC1CC2CC3C(C)CCC3C2C1
|
c1nc2c([nH]1)oc1ccsc12
| 196.187
| 46.2313
| 1.7869
| 6
| 2
| 17
| 71.42
|
O=S1(=O)C2C3OC3C1C2C1COC1
|
O=S1(=O)C2C3OC3C1C2C1COC1
| true
|
CC1(C)C2C3CC3C1C2C1CCC1
|
O=S1(=O)C2C3OC3C1C2C1COC1
| 202.231
| 42.9558
| -0.8044
| 4
| 0
| 23
| 55.9
|
C=CC1C2=CNC(=O)N=C2S1(=O)=O
|
C=CC1c2c[nH]c(=O)nc2S1(=O)=O
| false
|
CCC1C2CCC(C)CC2C1(C)C
|
O=c1nc2c(c[nH]1)CS2(=O)=O
| 198.203
| 44.9815
| -0.2157
| 4
| 1
| 19
| 79.89
|
NC1COCCCC2=NC(C1)=CS2
|
NC1COCCCc2nc(cs2)C1
| false
|
CC1CCCCCC2CCC(C1)C2
|
c1sc2nc1CCCOCCC2
| 198.291
| 52.9334
| 0.9757
| 4
| 1
| 27
| 48.14
|
NN1CC2(O)CNC2COS1(=O)=O
|
NN1CC2(O)CNC2COS1(=O)=O
| true
|
CC1CC2(C)CCC2CCC1(C)C
|
O=S1(=O)NCC2CNC2CO1
| 209.227
| 42.5057
| -2.86
| 6
| 3
| 24
| 104.89
|
C1C=CC=CC2C1OC1=C2SC=N1
|
C1=CCC2Oc3ncsc3C2C=C1
| false
|
C1CCC2CC3CCCC3C2CC1
|
C1=CCC2Oc3ncsc3C2C=C1
| 191.255
| 52.168
| 2.5038
| 3
| 0
| 22
| 22.12
|
CC#CC1CC1CN(N)C(=S)NN
|
CC#CC1CC1CN(N)C(=S)NN
| true
|
CCCC1CC1CC(C)C(C)CC
|
C1CC1
| 198.295
| 55.8615
| -0.4303
| 3
| 3
| 27
| 67.31
|
CC=CC1CCC2=C1SN=C2CN
|
CC=CC1CCc2c(CN)nsc21
| false
|
CCCC1CCC2C(CC)CCC12
|
c1nsc2c1CCC2
| 194.303
| 55.8814
| 2.2077
| 3
| 1
| 27
| 38.91
|
CCC1=CC(NNC=N)=C(CC)S1
|
CCc1cc(NNC=N)c(CC)s1
| false
|
CCCCC1CC(CC)CC1CC
|
c1ccsc1
| 197.307
| 58.6171
| 2.39647
| 3
| 3
| 28
| 47.91
|
CCC(N)C(=C)C1=CSN=C1CO
|
C=C(c1csnc1CO)C(N)CC
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1cnsc1
| 198.291
| 55.3372
| 1.3859
| 4
| 2
| 27
| 59.14
|
CNC1=NC2=CSC=C2CNN1C
|
CNC1=Nc2cscc2CNN1C
| false
|
CCC1CC2CCCC2CCC1C
|
C1=Nc2cscc2CNN1
| 196.279
| 55.0764
| 0.905
| 5
| 2
| 25
| 39.66
|
O=C1CC2CC2(C1)C1=NNC(=O)S1
|
O=C1CC2CC2(c2n[nH]c(=O)s2)C1
| false
|
CC1CCC(C23CC(C)CC2C3)C1
|
O=C1CC2CC2(c2n[nH]c(=O)s2)C1
| 196.231
| 46.7607
| 0.452
| 4
| 1
| 21
| 62.82
|
OC1=C2SC(C3OC(C=C)C23)=C1Cl
|
C=CC1OC2c3sc(c(O)c3Cl)C12
| false
|
CCC1CC2C3CC(C(C)C3C)C12
|
c1cc2sc1C1COC21
| 214.673
| 51.5458
| 2.8302
| 3
| 1
| 20
| 29.46
|
CC#CC1(N)CN2C1COS2(=O)=O
|
CC#CC1(N)CN2C1COS2(=O)=O
| true
|
CCCC1(C)CC2C1CCC2(C)C
|
O=S1(=O)OCC2CCN21
| 202.235
| 45.7342
| -1.3336
| 4
| 1
| 23
| 72.63
|
CC(O)C(=C)CC(=C)OS(C)(=O)=O
|
C=C(CC(=C)C(C)O)OS(C)(=O)=O
| false
|
CC(CC(C)C(C)C)CC(C)(C)C
| 206.263
| 50.5066
| 0.8034
| 4
| 1
| 27
| 63.6
|
|
CCCCN(CC)C(=S)N(N)C=O
|
CCCCN(CC)C(=S)N(N)C=O
| true
|
CCCCC(CC)C(C)C(C)CC
| 203.311
| 56.8434
| 0.7254
| 3
| 1
| 30
| 49.57
|
|
NS(=O)(=O)C#CC(=O)NC(=C)C#C
|
C#CC(=C)NC(=O)C#CS(N)(=O)=O
| false
|
CCC(C)CC(C)CCC(C)(C)C
| 198.203
| 46.9989
| -1.5011
| 3
| 2
| 19
| 89.26
|
|
CC1CS(=O)(=O)C(CC1O)=CC=C
|
C=CC=C1CC(O)C(C)CS1(=O)=O
| false
|
CCCC1CC(C)C(C)CC1(C)C
|
C=C1CCCCS1(=O)=O
| 202.275
| 51.8546
| 0.8718
| 3
| 1
| 27
| 54.37
|
CC1OC2=C(SC=C2C)C2CNC12
|
Cc1csc2c1OC(C)C1NCC21
| false
|
CC1CC2C(C)CCC2C2CCC12
|
c1cc2c(s1)C1CNC1CO2
| 195.287
| 53.6777
| 1.89282
| 3
| 1
| 26
| 21.26
|
OC12C=NOC(C1C1CC1)S2(=O)=O
|
O=S1(=O)C2ON=CC1(O)C2C1CC1
| false
|
CC1(C)C2CCCC1(C)C2C1CC1
|
O=S1(=O)C2C=NOC1C2C1CC1
| 203.219
| 43.4486
| -0.5283
| 5
| 1
| 22
| 75.96
|
COC1(CC(C)NN=C1)S(C)(=O)=O
|
COC1(S(C)(=O)=O)C=NNC(C)C1
| false
|
CCC1(C(C)(C)C)CCCC(C)C1
|
C1=NNCCC1
| 206.267
| 50.2905
| -0.2587
| 5
| 1
| 27
| 67.76
|
NCC1=NN=C(OC2=CC=CO2)S1
|
NCc1nnc(Oc2ccco2)s1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1coc(Oc2nncs2)c1
| 197.219
| 46.5824
| 1.3821
| 6
| 1
| 20
| 74.17
|
CC1C(CC2CN12)C1=C(C)SN=N1
|
Cc1snnc1C1CC2CN2C1C
| false
|
CC1CCCC1C1CC2CC2C1C
|
c1snnc1C1CC2CN2C1
| 195.291
| 51.96
| 1.40652
| 4
| 0
| 26
| 28.79
|
COC=NNCC1=CC(Cl)=CN1N
|
COC=NNCc1cc(Cl)cn1N
| false
|
CCCCCCC1CC(C)CC1C
|
c1cc[nH]c1
| 202.645
| 51.9331
| 0.5346
| 5
| 2
| 24
| 64.57
|
CCC12CNN3C(=S)NCC13CN2
|
CCC12CNN3C(=S)NCC31CN2
| false
|
CCC12CCC3C(C)CCC31CC2
|
S=C1NCC23CNC2CNN13
| 198.295
| 54.1981
| -0.8145
| 3
| 3
| 27
| 39.33
|
CC12CNNC(=S)N1CC(=C2)C#N
|
CC12C=C(C#N)CN1C(=S)NNC2
| false
|
CCC1CC2C(C)CCCC2(C)C1
|
S=C1NNCC2C=CCN12
| 194.263
| 52.5434
| -0.09662
| 3
| 2
| 23
| 51.09
|
CN(N=C)C(=N)C1=CSC(CN)=C1
|
C=NN(C)C(=N)c1csc(CN)c1
| false
|
CCC1CCC(C(C)C(C)CC)C1
|
c1ccsc1
| 196.279
| 56.3511
| 1.07957
| 4
| 2
| 25
| 65.47
|
CC1(CC(O)C=C1)OC1=CC=CS1
|
CC1(Oc2cccs2)C=CC(O)C1
| false
|
CC1CCC(C)(CC2CCCC2)C1
|
C1=CC(Oc2cccs2)CC1
| 196.271
| 53.1158
| 2.2064
| 3
| 1
| 25
| 29.46
|
CC1CC=CC=CC2=C1OC=C2Cl
|
CC1CC=CC=Cc2c(Cl)coc21
| false
|
CC1CCC2C(C)CCCCCC12
|
C1=CCCc2occc2C=C1
| 194.661
| 54.924
| 4.0096
| 1
| 0
| 24
| 13.14
|
CC1C(CN)NC(=S)NC1C1CN1
|
CC1C(CN)NC(=S)NC1C1CN1
| true
|
CCC1CC(C)CC(C2CC2)C1C
|
S=C1NCCC(C2CN2)N1
| 200.311
| 56.4545
| -1.2321
| 3
| 4
| 29
| 72.02
|
CN1C(=S)NN=CC=C(C=C)C1=C
|
C=CC1=CC=NNC(=S)N(C)C1=C
| false
|
CCC1CCCCC(C)C(C)C1C
|
C=C1C=CC=NNC(=S)N1
| 193.275
| 59.4087
| 1.4182
| 2
| 1
| 24
| 27.63
|
CC1=C(N=CO1)C1=NN=C(S1)C=O
|
Cc1ocnc1-c1nnc(C=O)s1
| false
|
CCC1CCC(C2CCCC2C)C1
|
c1nc(-c2nncs2)co1
| 195.203
| 45.5305
| 1.31402
| 6
| 0
| 18
| 68.88
|
CC12OCC(NC=CC1=O)S2(=O)=O
|
CC12OCC(NC=CC1=O)S2(=O)=O
| true
|
CC1CCCC2CCC1(C)C2(C)C
|
O=C1C=CNC2COC1S2(=O)=O
| 203.219
| 44.3475
| -0.8403
| 5
| 1
| 22
| 72.47
|
CC12CC1N1NC(=S)NN=C1C2=C
|
C=C1C2=NNC(=S)NN2C2CC12C
| false
|
CC1CCC2C(C1)C1CC1(C)C2C
|
C=C1C2=NNC(=S)NN2C2CC12
| 194.263
| 53.7954
| 0.343
| 3
| 2
| 23
| 39.66
|
CN=C1N(OC(C)=C)SN=C1C#N
|
C=C(C)On1snc(C#N)c1=NC
| false
|
CCC1CCC(CC(C)C)C1CC
|
N=c1cns[nH]1
| 196.235
| 47.7
| 0.30898
| 6
| 0
| 21
| 63.2
|
CS(=O)(=O)C1C=CCC1=CCC=O
|
CS(=O)(=O)C1C=CCC1=CCC=O
| true
|
CCCCC1CCCC1C(C)(C)C
|
C=C1CC=CC1
| 200.259
| 51.1528
| 0.8749
| 3
| 0
| 25
| 51.21
|
CNC(=NOC)S(=O)(=O)C1CN1C
|
CNC(=NOC)S(=O)(=O)C1CN1C
| true
|
CCCC(CC)C(C)(C)C1CC1C
|
C1CN1
| 207.255
| 48.8415
| -1.1905
| 5
| 1
| 26
| 70.77
|
O=CCC1NCCCC2=C1C=NS2
|
O=CCC1NCCCc2sncc21
| false
|
CCCC1CCCCC2CCCC12
|
c1nsc2c1CNCCC2
| 196.275
| 51.8597
| 1.309
| 4
| 1
| 25
| 41.99
|
O=S1(=O)C2OCCC1C1(CC21)C#N
|
N#CC12CC1C1OCCC2S1(=O)=O
| false
|
CCC12CC1C1CCCC2C1(C)C
|
O=S1(=O)C2CCOC1C1CC12
| 199.231
| 43.2178
| 0.05968
| 4
| 0
| 22
| 67.16
|
CC=C(NC=O)C1=C(N)C(C)=NS1
|
CC=C(NC=O)c1snc(C)c1N
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cnsc1
| 197.263
| 54.1141
| 1.14052
| 4
| 2
| 24
| 68.01
|
CN1CC(C)=C(NC=O)S(=O)(=O)N1
|
CC1=C(NC=O)S(=O)(=O)NN(C)C1
| false
|
CCCC1C(C)CC(C)CC1(C)C
|
O=S1(=O)C=CCNN1
| 205.239
| 46.5852
| -1.2563
| 4
| 2
| 24
| 78.51
|
O=S1(=O)CCC=C(C#C)S(=O)(=O)C1
|
C#CC1=CCCS(=O)(=O)CS1(=O)=O
| false
|
CCC1CCCC(C)(C)CC1(C)C
|
O=S1(=O)C=CCCS(=O)(=O)C1
| 220.271
| 49.1066
| -0.3057
| 4
| 0
| 21
| 68.28
|
COC1(CC1NC(N)=N)S(C)(=O)=O
|
COC1(S(C)(=O)=O)CC1NC(=N)N
| false
|
CCC1(C(C)(C)C)CC1CC(C)C
|
C1CC1
| 207.255
| 48.0386
| -1.37093
| 4
| 3
| 26
| 105.27
|
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