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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(N)COC=CC1OS(N)(=O)=O
|
CC1(N)COC=CC1OS(N)(=O)=O
| true
|
CC(C)(C)CC1CCCCC1(C)C
|
C1=COCCC1
| 208.239
| 45.6646
| -1.1636
| 5
| 2
| 25
| 104.64
|
C#CC1CCC2=NSC(S2)=NOC1
|
C#CC1CCC2=NSC(=NOC1)S2
| false
|
CCC1CCCC2CCC(CC1)C2
|
C1CCC2=NSC(=NOC1)S2
| 212.299
| 57.561
| 2.1107
| 5
| 0
| 21
| 33.95
|
CC1CC11CNC2=CSC=C2C1=C
|
C=C1c2cscc2NCC12CC2C
| false
|
CC1CC12CCC1CCCC1C2C
|
C=C1c2cscc2NCC12CC2
| 191.299
| 58.0567
| 3.213
| 2
| 1
| 26
| 12.03
|
CCOC=CN(C(N)=S)C(=N)CC
|
CCOC=CN(C(=N)CC)C(N)=S
| false
|
CCCCCC(C(C)C)C(C)CC
| 201.295
| 57.4081
| 1.42697
| 3
| 2
| 28
| 62.34
|
|
CC1CS(=O)(=O)NC(=CC=C)C=C1
|
C=CC=C1C=CC(C)CS(=O)(=O)N1
| false
|
CCCC1CCC(C)CC(C)(C)C1
|
C=C1C=CCCS(=O)(=O)N1
| 199.275
| 53.5065
| 1.1816
| 2
| 1
| 26
| 46.17
|
NCC1=C2COS(=O)(=O)CC2=CS1
|
NCc1scc2c1COS(=O)(=O)C2
| false
|
CCC1CCC2CC(C)(C)CCC12
|
O=S1(=O)Cc2cscc2CO1
| 219.287
| 49.6232
| 0.5668
| 5
| 1
| 22
| 69.39
|
CC1C2CNC2CC(=O)CS1(=O)=O
|
CC1C2CNC2CC(=O)CS1(=O)=O
| true
|
CC1CC2CCC2C(C)C(C)(C)C1
|
O=C1CC2NCC2CS(=O)(=O)C1
| 203.263
| 48.1535
| -0.6495
| 4
| 1
| 26
| 63.24
|
CN1N=C2SNC=C2C(C)(C)C1=O
|
CN1N=C2SNC=C2C(C)(C)C1=O
| true
|
CC1CC2CCCC2C(C)(C)C1C
|
O=C1CC2=CNSC2=NN1
| 197.263
| 52.7957
| 0.9334
| 4
| 1
| 24
| 44.7
|
NC1C2C=CCON2S(=O)(=O)C1=C
|
C=C1C(N)C2C=CCON2S1(=O)=O
| false
|
CC1C2CCCCC2C(C)(C)C1C
|
C=C1CC2C=CCON2S1(=O)=O
| 202.235
| 46.7542
| -0.6572
| 4
| 1
| 23
| 72.63
|
CS(=O)(=O)N1OCCC(C=C)C1=O
|
C=CC1CCON(S(C)(=O)=O)C1=O
| false
|
CCC1CCCC(C(C)(C)C)C1C
|
O=C1CCCON1
| 205.235
| 45.9458
| -0.0879
| 4
| 0
| 24
| 63.68
|
CNS(=O)(=O)OCCN1C=CN=C1
|
CNS(=O)(=O)OCCn1ccnc1
| false
|
CCC(C)(C)CCCC1CCCC1
|
c1c[nH]cn1
| 205.239
| 46.1585
| -0.6361
| 5
| 1
| 24
| 73.22
|
O=S(=O)(CC#N)C1C2CC1C=CO2
|
N#CCS(=O)(=O)C1C2C=COC1C2
| false
|
CCCC(C)(C)C1C2CCCC1C2
|
C1=CC2CC(C2)O1
| 199.231
| 45.3078
| 0.22578
| 4
| 0
| 22
| 67.16
|
NC(=CC#N)N=C1NS(=O)(=O)CO1
|
N#CC=C(N)N=C1NS(=O)(=O)CO1
| false
|
CCCC(C)CC1CCC(C)(C)C1
|
N=C1NS(=O)(=O)CO1
| 202.195
| 43.3259
| -1.42682
| 6
| 2
| 19
| 117.57
|
CCN1CC(OC)C2=CSN=C2N1
|
CCN1CC(OC)c2csnc2N1
| false
|
CCC1CC(CC)C2CCCC2C1
|
c1snc2c1CCNN2
| 199.279
| 52.7337
| 1.493
| 5
| 1
| 26
| 37.39
|
NS(=O)(=O)CC1CNCC=CC1O
|
NS(=O)(=O)CC1CNCC=CC1O
| true
|
CC1CCCCCC1CC(C)(C)C
|
C1=CCNCCC1
| 206.267
| 49.4807
| -1.5886
| 4
| 3
| 27
| 92.42
|
CCC1CCC(C)N(N1C)C(N)=S
|
CCC1CCC(C)N(C(N)=S)N1C
| false
|
CCC1CCC(C)C(C(C)C)C1C
|
C1CCNNC1
| 201.339
| 59.1624
| 1.3397
| 2
| 1
| 32
| 32.5
|
CC1C2CC3(CCN3C)S(=O)(=O)C12
|
CC1C2CC3(CCN3C)S(=O)(=O)C12
| true
|
CC1C2CC3(CCC3C)C(C)(C)C12
|
O=S1(=O)C2CC2CC12CCN2
| 201.291
| 49.9568
| 0.4712
| 3
| 0
| 28
| 37.38
|
CC1(C)C2CC1N1C(=O)SN=C1O2
|
CC1(C)C2CC1n1c(nsc1=O)O2
| false
|
CC1CCC2CC3CC(C12)C3(C)C
|
O=c1snc2n1C1CC(C1)O2
| 198.247
| 48.225
| 1.0368
| 5
| 0
| 23
| 44.12
|
OC(C(=O)N1CC1)C1=CSC=C1Cl
|
O=C(C(O)c1cscc1Cl)N1CC1
| false
|
CC1CCCC1C(C)C(C)C1CC1
|
O=C(Cc1ccsc1)N1CC1
| 217.677
| 50.8688
| 1.2771
| 3
| 1
| 21
| 40.31
|
C=CC1NC(=N)NS(=O)(=O)CC1=C
|
C=CC1NC(=N)NS(=O)(=O)CC1=C
| true
|
CCC1CC(C)CC(C)(C)CC1C
|
C=C1CNC(=N)NS(=O)(=O)C1
| 201.251
| 50.9099
| -0.44543
| 3
| 3
| 24
| 82.05
|
CCC(CCN)OCC1=NC=NS1
|
CCC(CCN)OCc1ncns1
| false
|
CCCC(CC)CCC1CCCC1
|
c1ncsn1
| 201.295
| 52.4484
| 1.1821
| 5
| 1
| 28
| 61.03
|
C=C(CCC=O)OC1=CNSC1=O
|
C=C(CCC=O)Oc1c[nH]sc1=O
| false
|
CCCCC(C)CC1CCCC1C
|
O=c1cc[nH]s1
| 199.231
| 50.0057
| 1.308
| 4
| 1
| 22
| 59.16
|
CCCN=C1N=CSN1C(C)=NC
|
CCCN=c1ncsn1C(C)=NC
| false
|
CCCCC1CCCC1C(C)CC
|
N=c1ncs[nH]1
| 198.295
| 55.256
| 1.1516
| 5
| 0
| 27
| 42.54
|
NC=CC(=O)NCS(=O)(=O)CC#C
|
C#CCS(=O)(=O)CNC(=O)C=CN
| false
|
CCCC(C)CCC(C)(C)CCC
| 202.235
| 48.9569
| -1.4195
| 4
| 2
| 23
| 89.26
|
|
OCC1COCC#CC2=NC1=NS2
|
OCC1COCC#Cc2nc1ns2
| false
|
CCC1CCCCCC2CCC1C2
|
C1#Cc2nc(ns2)CCOC1
| 196.231
| 47.4328
| -0.0043
| 5
| 1
| 21
| 55.24
|
CON(C)C(=S)NC1COCC1N
|
CON(C)C(=S)NC1COCC1N
| true
|
CCC(C)C(C)CC1CCCC1C
|
C1CCOC1
| 205.283
| 53.0881
| -0.9198
| 4
| 2
| 28
| 59.75
|
CC(C#N)S(=O)(=O)C1C2ON=CC12
|
CC(C#N)S(=O)(=O)C1C2C=NOC21
| false
|
CCC(C)C(C)(C)C1C2CCCC21
|
C1=NOC2CC12
| 200.219
| 44.6378
| -0.30372
| 5
| 0
| 21
| 79.52
|
CCC=C1CN(C(=C)O1)S(C)(=O)=O
|
C=C1OC(=CCC)CN1S(C)(=O)=O
| false
|
CCCC1CC(C)C(C(C)(C)C)C1
|
C=C1CNC(=C)O1
| 203.263
| 50.1488
| 1.0433
| 3
| 0
| 26
| 46.61
|
CC1C2CC2(O)S(=O)(=O)C(O)C1=C
|
C=C1C(C)C2CC2(O)S(=O)(=O)C1O
| false
|
CC1C(C)C2CC2(C)C(C)(C)C1C
|
C=C1CC2CC2S(=O)(=O)C1
| 204.247
| 46.2874
| -0.366
| 4
| 2
| 25
| 74.6
|
O=C1CNC1C12NC1CNS2(=O)=O
|
O=C1CNC1C12NC1CNS2(=O)=O
| true
|
CC1CCC1C12CC1CCC2(C)C
|
O=C1CNC1C12NC1CNS2(=O)=O
| 203.223
| 43.3749
| -2.8716
| 5
| 3
| 22
| 97.21
|
CC1C(C=O)C(CN1C)NC(N)=S
|
CC1C(C=O)C(NC(N)=S)CN1C
| false
|
CCC1C(CC(C)C)CC(C)C1C
|
C1CCNC1
| 201.295
| 55.3551
| -0.6628
| 3
| 2
| 28
| 58.36
|
CCNC(C=NO)C1=CNSC1=N
|
CCNC(C=NO)c1c[nH]sc1=N
| false
|
CCCC(CCC)C1CCCC1C
|
N=c1cc[nH]s1
| 200.267
| 51.2206
| 0.66627
| 5
| 4
| 25
| 84.26
|
CON=C1N=NSN1C=CC1CC1
|
CON=c1nnsn1C=CC1CC1
| false
|
CCCC1CCCC1CCC1CC1
|
N=c1nnsn1C=CC1CC1
| 198.251
| 48.525
| 0.6824
| 6
| 0
| 23
| 52.3
|
O=C1NNC2COCC2S(=O)(=O)N1
|
O=C1NNC2COCC2S(=O)(=O)N1
| true
|
CC1CCC2CCCC2C(C)(C)C1
|
O=C1NNC2COCC2S(=O)(=O)N1
| 207.211
| 42.1179
| -2.099
| 5
| 3
| 22
| 96.53
|
CC1C2CNC(=S)NNC12CC#N
|
CC1C2CNC(=S)NNC12CC#N
| true
|
CCCC12CCC(C)CCC1C2C
|
S=C1NCC2CC2NN1
| 196.279
| 52.4871
| -0.11292
| 3
| 3
| 25
| 59.88
|
C=CCC1CNNC2=NSC=C2O1
|
C=CCC1CNNc2nscc2O1
| false
|
CCCC1CCCC2CCCC2C1
|
c1snc2c1OCCNN2
| 197.263
| 52.9694
| 1.3967
| 5
| 2
| 24
| 46.18
|
CC1=CC2=NN=C(S2)C(=N)NCC1
|
CC1=Cc2nnc(s2)C(=N)NCC1
| false
|
CC1CCCC(C)C2CCC(C1)C2
|
N=C1NCCC=Cc2nnc1s2
| 194.263
| 53.0084
| 1.26007
| 4
| 2
| 23
| 61.66
|
CN1CC1C1C2CC1S(=O)(=O)NO2
|
CN1CC1C1C2CC1S(=O)(=O)NO2
| true
|
CC1CC1C1C2CCC(C)(C)C1C2
|
O=S1(=O)NOC2CC1C2C1CN1
| 204.251
| 45.2415
| -1.0779
| 4
| 1
| 25
| 58.41
|
CCNCC1(C)NC(=S)N(C)C1=O
|
CCNCC1(C)NC(=S)N(C)C1=O
| true
|
CCCCC1(C)CC(C)C(C)C1C
|
O=C1CNC(=S)N1
| 201.295
| 55.4524
| -0.2989
| 3
| 2
| 28
| 44.37
|
CC1C2CC(CC(=O)CS1(=O)=O)O2
|
CC1C2CC(CC(=O)CS1(=O)=O)O2
| true
|
CC1CC2CC(C2)C(C)C(C)(C)C1
|
O=C1CC2CC(CS(=O)(=O)C1)O2
| 204.247
| 46.1508
| -0.08
| 4
| 0
| 25
| 60.44
|
NN1CCCOCC(C=C)S1(=O)=O
|
C=CC1COCCCN(N)S1(=O)=O
| false
|
CCC1CCCCCC(C)C1(C)C
|
O=S1(=O)CCOCCCN1
| 206.267
| 49.2342
| -0.5332
| 4
| 1
| 27
| 72.63
|
CC#CCC1(CC1C)ONC(N)=S
|
CC#CCC1(ONC(N)=S)CC1C
| false
|
CCCCC1(CCC(C)C)CC1C
|
C1CC1
| 198.291
| 55.5851
| 0.9432
| 2
| 2
| 27
| 47.28
|
CNC1=C2NN=C(N(C)C)C2=CS1
|
CNc1scc2c(N(C)C)n[nH]c12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1n[nH]c2cscc12
| 196.279
| 57.8444
| 1.7321
| 4
| 2
| 25
| 43.95
|
OC12CC1S(=O)(=O)CC1CN1CC2
|
O=S1(=O)CC2CN2CCC2(O)CC21
| false
|
CC1(C)CC2CC2CCC2(C)CC12
|
O=S1(=O)CC2CN2CCC2CC21
| 203.263
| 47.1196
| -1.0075
| 4
| 1
| 26
| 57.38
|
ON1C(=S)NN2CC2C(C#C)C1=N
|
C#CC1C(=N)N(O)C(=S)NN2CC12
| false
|
CCC1C(C)C(C)C(C)CC2CC21
|
N=C1CC2CN2NC(=S)N1
| 196.235
| 49.9029
| -0.60843
| 4
| 3
| 21
| 62.36
|
CC1CC=NNCS(=O)(=O)C1C#N
|
CC1CC=NNCS(=O)(=O)C1C#N
| true
|
CCC1C(C)CCCCCC1(C)C
|
O=S1(=O)CCCC=NNC1
| 201.251
| 48.5965
| -0.13392
| 5
| 1
| 24
| 82.32
|
O=C(COC1C=CCS1(=O)=O)C#N
|
N#CC(=O)COC1C=CCS1(=O)=O
| false
|
CCC(C)CCC1CCCC1(C)C
|
O=S1(=O)CC=CC1
| 201.203
| 43.2868
| -0.59362
| 5
| 0
| 20
| 84.23
|
O=S(=O)(ON1C=CN=C1)C1CCO1
|
O=S(=O)(On1ccnc1)C1CCO1
| false
|
CC(C)(CC1CCCC1)C1CCC1
|
O=S(=O)(On1ccnc1)C1CCO1
| 204.207
| 42.0838
| -0.6121
| 6
| 0
| 21
| 70.42
|
COC1=NC2=C(S1)C(N)C(C=C)=C2
|
C=CC1=Cc2nc(OC)sc2C1N
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
C1=Cc2ncsc2C1
| 194.259
| 53.7684
| 1.7345
| 4
| 1
| 23
| 48.14
|
O=CC12C(CC3=C1SC=N3)OC2=O
|
O=CC12C(=O)OC1Cc1ncsc12
| false
|
CCC12C(C)CC1CC1CCCC12
|
O=C1OC2Cc3ncsc3C12
| 195.199
| 43.44
| 0.0613
| 5
| 0
| 18
| 56.26
|
NCC1=NC2=C(S1)C(C#C)C(=C)C2
|
C#CC1C(=C)Cc2nc(CN)sc21
| false
|
CCC1CC2CC(C)C(CC)C2C1
|
C=C1Cc2ncsc2C1
| 190.271
| 54.4234
| 1.4309
| 3
| 1
| 23
| 38.91
|
ClC1=CC(=CC2=C1CC2)C1CNC1
|
Clc1cc(C2CNC2)cc2c1CC2
| false
|
CC1CC(C2CCC2)CC2CCC12
|
c1cc2c(cc1C1CNC1)CC2
| 193.677
| 54.4707
| 2.1254
| 1
| 1
| 25
| 12.03
|
CC=CN(C=N)N1NC(=O)C(Cl)=C1
|
CC=CN(C=N)n1cc(Cl)c(=O)[nH]1
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
O=c1cc[nH][nH]1
| 200.629
| 51.8774
| 0.90847
| 3
| 2
| 22
| 64.88
|
OC12CC1C(NC1=CSN=C21)C#N
|
N#CC1Nc2csnc2C2(O)CC12
| false
|
CCC1CC2CCCC2C2(C)CC12
|
c1snc2c1NCC1CC21
| 193.231
| 47.1415
| 0.66828
| 5
| 2
| 20
| 68.94
|
NC(=O)N(O)CC1=NC(=CS1)C#C
|
C#Cc1csc(CN(O)C(N)=O)n1
| false
|
CCC1CCC(CC(C)C(C)C)C1
|
c1cscn1
| 197.219
| 46.9619
| 0.3943
| 4
| 2
| 20
| 79.45
|
CC1C(NC(N)=S)C=CC(=O)N1C
|
CC1C(NC(N)=S)C=CC(=O)N1C
| true
|
CC(C)CC1CCC(C)C(C)C1C
|
O=C1C=CCCN1
| 199.279
| 55.0811
| -0.3951
| 2
| 2
| 26
| 58.36
|
NC1CC=C(N(C1)C=N)S(O)(=O)=O
|
N=CN1CC(N)CC=C1S(=O)(=O)O
| false
|
CCC1CC(C)CCC1C(C)(C)C
|
C1=CNCCC1
| 205.239
| 47.7137
| -0.64433
| 4
| 3
| 24
| 107.48
|
NC1=CC(=O)C(=C)S(=O)(=O)CCO1
|
C=C1C(=O)C=C(N)OCCS1(=O)=O
| false
|
CC1CCCC(C)(C)C(C)C(C)C1
|
C=C1C(=O)C=COCCS1(=O)=O
| 203.219
| 46.1562
| -0.6857
| 5
| 1
| 22
| 86.46
|
OC1CC2=C(C1)C1=C(S2)C(=O)ON1
|
O=c1o[nH]c2c3c(sc12)CC(O)C3
| false
|
CC1CC2CC3C(C)CCC3C2C1
|
O=c1o[nH]c2c3c(sc12)CCC3
| 197.215
| 48.1265
| 0.6421
| 4
| 2
| 20
| 66.23
|
NC1CC1C1=C(O)C(=CS1)C1CC1
|
NC1CC1c1scc(C2CC2)c1O
| false
|
CC1CC1C1CCC(C2CC2)C1C
|
c1sc(C2CC2)cc1C1CC1
| 195.287
| 53.2922
| 2.1457
| 3
| 2
| 26
| 46.25
|
CN1C2=C(SC=C2)C(C)=CC1=NN
|
Cc1cc(=NN)n(C)c2ccsc12
| false
|
CCC1CC(C)C2CCCC2C1C
|
N=c1ccc2sccc2[nH]1
| 193.275
| 55.2834
| 1.32262
| 4
| 1
| 24
| 43.31
|
ON=CN1CC(=C)C=CS(=O)(=O)O1
|
C=C1C=CS(=O)(=O)ON(C=NO)C1
| false
|
CCCC1CC(C)CCC(C)(C)C1
|
C=C1C=CS(=O)(=O)ONC1
| 204.207
| 45.2693
| 0.0508
| 5
| 1
| 21
| 79.2
|
CC1=C(CC2=C(CO1)N=CS2)C=O
|
CC1=C(C=O)Cc2scnc2CO1
| false
|
CCC1CC2CCCC2CCC1C
|
C1=COCc2ncsc2C1
| 195.243
| 49.371
| 1.6887
| 4
| 0
| 22
| 39.19
|
CC(CCO)NCC(=C)S(C)(=O)=O
|
C=C(CNC(C)CCO)S(C)(=O)=O
| false
|
CCCC(C)CCC(C)C(C)(C)C
| 207.295
| 53.1513
| -0.0948
| 4
| 2
| 30
| 66.4
|
|
CC(=O)NCC(C)(O)C1=CSN=C1
|
CC(=O)NCC(C)(O)c1cnsc1
| false
|
CC(C)CCC(C)(C)C1CCCC1
|
c1cnsc1
| 200.263
| 50.3685
| 0.4867
| 4
| 2
| 25
| 62.22
|
C1C2C=CC=CC2OC2=CSC=C12
|
C1=CC2Cc3cscc3OC2C=C1
| false
|
C1CCC2CC3CCCC3CC2C1
|
C1=CC2Cc3cscc3OC2C=C1
| 190.267
| 54.209
| 2.7938
| 2
| 0
| 23
| 9.23
|
C=CNC1=NN=CC2=C(O1)C=CS2
|
C=CNC1=NN=Cc2sccc2O1
| false
|
CCCC1CCCC2CCCC2C1
|
C1=NN=Cc2sccc2O1
| 193.231
| 53.3087
| 1.5635
| 5
| 1
| 20
| 45.98
|
CC=C1CON=CC2=C1SC(=O)S2
|
CC=C1CON=Cc2sc(=O)sc21
| false
|
CCC1CCCCC2CC(C)CC12
|
C=C1CON=Cc2sc(=O)sc21
| 213.283
| 55.663
| 1.9372
| 5
| 0
| 20
| 38.66
|
CN1CC2(CC(O2)S(C)(=O)=O)C=N1
|
CN1CC2(C=N1)CC(S(C)(=O)=O)O2
| false
|
CC1CCC2(C1)CC(C(C)(C)C)C2
|
C1=NNCC12CCO2
| 204.251
| 48.1868
| -0.5526
| 5
| 0
| 25
| 58.97
|
O=S1(=O)CC23CNCC2NCC3O1
|
O=S1(=O)CC23CNCC2NCC3O1
| true
|
CC1(C)CC2CCC3CCCC32C1
|
O=S1(=O)CC23CNCC2NCC3O1
| 204.251
| 45.7532
| -1.7236
| 5
| 2
| 25
| 67.43
|
CS(=O)(=O)C1=CN2OCCN2C1=O
|
CS(=O)(=O)c1cn2n(c1=O)CCO2
| false
|
CC1C2CCCC2CC1C(C)(C)C
|
O=c1ccn2n1CCO2
| 204.207
| 43.2488
| -1.5045
| 6
| 0
| 21
| 70.3
|
COC1C(O)C1CN(C)S(C)(=O)=O
|
COC1C(O)C1CN(C)S(C)(=O)=O
| true
|
CCC1C(C)C1CC(C)C(C)(C)C
|
C1CC1
| 209.267
| 47.7676
| -1.1165
| 4
| 1
| 28
| 66.84
|
CCS(=O)(=O)CN(C=N)C(C)CO
|
CCS(=O)(=O)CN(C=N)C(C)CO
| true
|
CCC(C)C(CC)CC(C)(C)CC
| 208.283
| 51.4983
| -0.33153
| 4
| 2
| 29
| 81.46
|
|
C=C1C2CN=CN2C(=S)N1CC#C
|
C#CCN1C(=C)C2CN=CN2C1=S
| false
|
CCCC1C(C)C2CCCC2C1C
|
C=C1NC(=S)N2C=NCC12
| 191.259
| 56.263
| 0.4463
| 2
| 0
| 22
| 18.84
|
CC(O)C1=CSC(O)=C1C1COC1
|
CC(O)c1csc(O)c1C1COC1
| false
|
CC(C)C1CCC(C)C1C1CCC1
|
c1cc(C2COC2)cs1
| 200.259
| 50.1776
| 1.6208
| 4
| 2
| 25
| 49.69
|
CC(O)C=CN1C=C(C)SC1=NO
|
Cc1cn(C=CC(C)O)c(=NO)s1
| false
|
CCC1CC(C)CC1CCC(C)C
|
N=c1[nH]ccs1
| 200.263
| 51.4063
| 0.99942
| 5
| 2
| 25
| 57.75
|
OCC(=C)C1=NN2C(O)=CSC2=N1
|
C=C(CO)c1nc2scc(O)n2n1
| false
|
CCC(C)C1CC2CCC(C)C2C1
|
c1nc2sccn2n1
| 197.219
| 48.6486
| 0.5019
| 6
| 2
| 20
| 70.65
|
CC=CCC(ON(C)C(N)=S)C=C
|
C=CC(CC=CC)ON(C)C(N)=S
| false
|
CCCCC(CC)CC(C)C(C)C
| 200.307
| 59.0494
| 1.6142
| 2
| 1
| 29
| 38.49
|
|
NC(=S)NC(C#C)=C1CCCCC1
|
C#CC(NC(N)=S)=C1CCCCC1
| false
|
CCC(CC(C)C)C1CCCCC1
|
C=C1CCCCC1
| 194.303
| 58.8651
| 1.671
| 1
| 2
| 27
| 38.05
|
OS(=O)(=O)COC(C=C)(C=C)C#N
|
C=CC(C#N)(C=C)OCS(=O)(=O)O
| false
|
CCC(CC)(CC)CCC(C)(C)C
| 203.219
| 46.2386
| 0.48268
| 4
| 1
| 22
| 87.39
|
|
CC(=N)N(CCC(O)CO)C(N)=S
|
CC(=N)N(CCC(O)CO)C(N)=S
| true
|
CCC(C)CCC(C(C)C)C(C)C
| 205.283
| 54.6017
| -0.72753
| 4
| 4
| 28
| 93.57
|
|
OC1C2CNC(=S)NC2=NC1C#N
|
N#CC1N=C2NC(=S)NCC2C1O
| false
|
CCC1CC2CC(C)CCC2C1C
|
S=C1NCC2CCN=C2N1
| 196.235
| 50.0692
| -1.25452
| 4
| 3
| 21
| 80.44
|
CC1(O)CC2NN(C3C2C13)C(N)=S
|
CC1(O)CC2NN(C(N)=S)C3C2C31
| false
|
CC(C)C1CC2CC(C)(C)C3C2C13
|
C1CC2C3NNC1C23
| 199.279
| 51.5569
| -0.8119
| 3
| 3
| 26
| 61.52
|
CNCC(=C)N1C(CNC1=S)C=C
|
C=CC1CNC(=S)N1C(=C)CNC
| false
|
CCCC(C)C1C(C)CCC1CC
|
S=C1NCCN1
| 197.307
| 59.4914
| 0.4642
| 2
| 2
| 28
| 27.3
|
CN(C)C(=S)N1CCCC1C=NO
|
CN(C)C(=S)N1CCCC1C=NO
| true
|
CCCC1CCCC1C(C)C(C)C
|
C1CCNC1
| 201.295
| 56.2915
| 0.7573
| 3
| 1
| 28
| 39.07
|
NCC1(N)COCCCNS1(=O)=O
|
NCC1(N)COCCCNS1(=O)=O
| true
|
CCC1(C)CCCCCCC1(C)C
|
O=S1(=O)CCOCCCN1
| 209.271
| 48.3313
| -2.0602
| 5
| 3
| 28
| 107.44
|
CCC1CN2SC(=O)C(=O)N2C1C
|
CCC1Cn2sc(=O)c(=O)n2C1C
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
O=c1sn2n(c1=O)CCC2
| 200.263
| 51.331
| 0.6723
| 5
| 0
| 25
| 44
|
CCCCN1SC(=O)C(N)=C1C#C
|
C#Cc1c(N)c(=O)sn1CCCC
| false
|
CCCCC1CC(C)C(C)C1CC
|
O=c1cc[nH]s1
| 196.275
| 55.8344
| 1.2734
| 4
| 1
| 25
| 48.02
|
O=S1(=O)CC2CCC=C(C#N)C2=C1
|
N#CC1=CCCC2CS(=O)(=O)C=C12
| false
|
CCC1CCCC2CC(C)(C)CC12
|
O=S1(=O)C=C2C=CCCC2C1
| 195.243
| 48.2898
| 1.15868
| 3
| 0
| 22
| 57.93
|
CC1=CSC(O)=C1C1C(N)C1C#C
|
C#CC1C(N)C1c1c(C)csc1O
| false
|
CCC1C(C)C1C1C(C)CCC1C
|
c1cc(C2CC2)cs1
| 193.271
| 53.7602
| 1.43602
| 3
| 2
| 24
| 46.25
|
CC1NC(C)S(=O)(=O)C(=O)OC=C1
|
CC1C=COC(=O)S(=O)(=O)C(C)N1
| false
|
CC1CCCC(C)C(C)(C)C(C)C1
|
O=C1OC=CCNCS1(=O)=O
| 205.235
| 46.6005
| 0.3892
| 5
| 1
| 24
| 72.47
|
CC1(C=NO)C(=C)CS(=O)(=O)C1=O
|
C=C1CS(=O)(=O)C(=O)C1(C)C=NO
| false
|
CCCC1(C)C(C)CC(C)(C)C1C
|
C=C1CC(=O)S(=O)(=O)C1
| 203.219
| 46.3193
| -0.0361
| 5
| 1
| 22
| 83.8
|
CCC=CN(C(N)=S)C(C)=NC=O
|
CCC=CN(C(N)=S)C(C)=NC=O
| true
|
CCCCC(C(C)C)C(C)CCC
| 199.279
| 57.2284
| 1.0305
| 2
| 1
| 26
| 58.69
|
|
ClC1=CN=CC(=C1)C1=CN=NN=C1
|
Clc1cncc(-c2cnnnc2)c1
| false
|
CC1CCCC(C2CCCCC2)C1
|
c1cncc(-c2cnnnc2)c1
| 192.609
| 48.068
| 1.587
| 4
| 0
| 18
| 51.56
|
NCC1=CC2NS(=O)(=O)C2COC1
|
NCC1=CC2NS(=O)(=O)C2COC1
| true
|
CCC1CCCC2C(C1)CC2(C)C
|
O=S1(=O)NC2C=CCOCC21
| 204.251
| 47.5879
| -1.4281
| 4
| 2
| 25
| 81.42
|
NS(=O)(=O)N1N=CC=C(C#C)C1=C
|
C#CC1=CC=NN(S(N)(=O)=O)C1=C
| false
|
CCC1CCCC(C(C)(C)C)C1C
|
C=C1C=CC=NN1
| 197.219
| 49.4942
| -0.4354
| 3
| 1
| 20
| 75.76
|
NC1C2C=NN3CS(=O)(=O)NCC123
|
NC1C2C=NN3CS(=O)(=O)NCC123
| true
|
CC1C2CCC3CC(C)(C)CCC312
|
O=S1(=O)CN2N=CC3CC32CN1
| 202.239
| 46.3169
| -2.1258
| 5
| 2
| 23
| 87.79
|
CC1N(CC(=N)N(C)C)CS1(=O)=O
|
CC1N(CC(=N)N(C)C)CS1(=O)=O
| true
|
CC(C)C(C)CC1CC(C)(C)C1C
|
O=S1(=O)CNC1
| 205.283
| 51.3685
| -0.44083
| 4
| 1
| 28
| 64.47
|
CC(=C)C(CN)OCC1=CSN=N1
|
C=C(C)C(CN)OCc1csnn1
| false
|
CCC(CCC1CCCC1)C(C)C
|
c1csnn1
| 199.279
| 52.3544
| 0.9581
| 5
| 1
| 26
| 61.03
|
OCC1=CCNC2=CC(Cl)=CN2O1
|
OCC1=CCNc2cc(Cl)cn2O1
| false
|
CCC1CCCC2CC(C)CC2C1
|
C1=COn2cccc2NC1
| 200.625
| 49.6805
| 0.8718
| 4
| 2
| 22
| 46.42
|
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