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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C(CC1=NC(=O)NS1)C(=C)C#C
|
C#CC(=C)C(=C)Cc1nc(=O)[nH]s1
| false
|
CCC(C)C(C)CC1CCC(C)C1
|
O=c1ncs[nH]1
| 192.243
| 53.5517
| 1.1195
| 3
| 1
| 21
| 45.75
|
OCC(=C)C1=NSC2=C1CC1CN21
|
C=C(CO)c1nsc2c1CC1CN21
| false
|
CCC(C)C1CCC2C3CC3CC12
|
c1nsc2c1CC1CN21
| 194.259
| 53.0718
| 0.8933
| 4
| 1
| 23
| 36.13
|
NNC(=S)N1CC2(CC2CO)C=N1
|
NNC(=S)N1CC2(C=N1)CC2CO
| false
|
CCC(C)C1CCC2(C1)CC2CC
|
C1=NNCC12CC2
| 200.267
| 52.7449
| -0.9654
| 4
| 3
| 25
| 73.88
|
CC12CCNC1=NC1=C2C=C(O)S1
|
CC12CCNC1=Nc1sc(O)cc12
| false
|
CC1CC2CC3CCCC3(C)C2C1
|
c1cc2c(s1)N=C1NCCC12
| 194.259
| 53.0505
| 1.7483
| 4
| 2
| 23
| 44.62
|
CC12CN1N=C1SNC=C1C2C=C
|
C=CC1C2=CNSC2=NN2CC12C
| false
|
CCC1C2CCCC2CC2CC21C
|
C1=C2CC3CN3N=C2SN1
| 193.275
| 55.0427
| 1.3253
| 4
| 1
| 24
| 27.4
|
CC1CC2C1C1=NSC=C1C2C=C
|
C=CC1c2csnc2C2C(C)CC12
| false
|
CCC1C2CCCC2C2C(C)CC12
|
c1snc2c1CC1CCC21
| 191.299
| 55.064
| 3.1659
| 2
| 0
| 26
| 12.89
|
COS(=O)(=O)C1C2CC(C)C(=O)C12
|
COS(=O)(=O)C1C2CC(C)C(=O)C21
| false
|
CCC(C)(C)C1C2CC(C)C(C)C21
|
O=C1CCC2CC12
| 204.247
| 45.4848
| 0.1861
| 4
| 0
| 25
| 60.44
|
CC1=CSC2=C1N=CN2C(=O)C#N
|
Cc1csc2c1ncn2C(=O)C#N
| false
|
CCC(C)C1CCC2C(C)CCC12
|
c1nc2ccsc2[nH]1
| 191.215
| 48.5865
| 1.57
| 5
| 0
| 18
| 58.68
|
CC1CC1(CC(N)C=C)S(N)(=O)=O
|
C=CC(N)CC1(S(N)(=O)=O)CC1C
| false
|
CCC(C)CC1(C(C)(C)C)CC1C
|
C1CC1
| 204.295
| 52.4086
| -0.0431
| 3
| 2
| 29
| 86.18
|
CN1NCC2C(C=NO)C2S1(=O)=O
|
CN1NCC2C(C=NO)C2S1(=O)=O
| true
|
CCCC1C2CCC(C)C(C)(C)C12
|
O=S1(=O)NNCC2CC21
| 205.239
| 45.732
| -1.1592
| 5
| 2
| 24
| 82
|
CC(=O)C1CCCS(=O)(=O)NOC1
|
CC(=O)C1CCCS(=O)(=O)NOC1
| true
|
CC(C)C1CCCC(C)(C)CCC1
|
O=S1(=O)CCCCCON1
| 207.251
| 46.2795
| -0.1636
| 4
| 1
| 26
| 72.47
|
O=C1CC2CNC2CNCS1(=O)=O
|
O=C1CC2CNC2CNCS1(=O)=O
| true
|
CC1CC2CCC2CCCC1(C)C
|
O=C1CC2CNC2CNCS1(=O)=O
| 204.251
| 46.6942
| -1.5334
| 5
| 2
| 25
| 75.27
|
CCC1(O)CN(C(=S)NC)C1(C)C
|
CCC1(O)CN(C(=S)NC)C1(C)C
| true
|
CCC(C)C1CC(C)(CC)C1(C)C
|
C1CNC1
| 202.323
| 57.6835
| 0.726
| 2
| 2
| 31
| 35.5
|
NN1C=C(C=C1O)C1=NSC=C1Cl
|
Nn1cc(-c2nscc2Cl)cc1O
| false
|
CC1CC(C2CCCC2C)CC1C
|
c1cc(-c2ccsn2)c[nH]1
| 215.665
| 52.3652
| 1.6844
| 5
| 2
| 19
| 64.07
|
OS(=O)(=O)C12CC3CN1C3CCC2
|
O=S(=O)(O)C12CCCC3C(CN31)C2
| false
|
CC(C)(C)C12CCCC3C(CC31)C2
|
C1CC2CC3CN2C3C1
| 203.263
| 46.7316
| 0.4585
| 3
| 1
| 26
| 57.61
|
CC(=O)N1C2CC1S(=O)(=O)C=C2N
|
CC(=O)N1C2CC1S(=O)(=O)C=C2N
| true
|
CC(C)C1C2CC1C(C)(C)CC2C
|
O=S1(=O)C=CC2CC1N2
| 202.235
| 45.9032
| -0.8382
| 4
| 1
| 23
| 80.47
|
CCN=C1SN(C=N1)C1=NC=CS1
|
CCN=c1ncn(-c2nccs2)s1
| false
|
CCCC1CCC(C2CCCC2)C1
|
N=c1ncn(-c2nccs2)s1
| 212.303
| 53.217
| 1.3109
| 6
| 0
| 21
| 43.07
|
NCC1CC(C=CNC(=S)N1)C#C
|
C#CC1C=CNC(=S)NC(CN)C1
| false
|
CCC1CCCC(C)CC(CC)C1
|
S=C1NC=CCCCN1
| 195.291
| 57.7918
| -0.0554
| 2
| 3
| 26
| 50.08
|
NCC(O)C1=CSC(=C1)C1CC1O
|
NCC(O)c1csc(C2CC2O)c1
| false
|
CCC(C)C1CCC(C2CC2C)C1
|
c1csc(C2CC2)c1
| 199.275
| 51.698
| 0.5884
| 4
| 3
| 26
| 66.48
|
ON=CC1C=CC2C=CS(=O)(=O)N12
|
O=S1(=O)C=CC2C=CC(C=NO)N21
| false
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)C=CC2C=CCN21
| 200.219
| 46.8933
| -0.0875
| 4
| 1
| 21
| 69.97
|
CC(=O)NC(=C)CCONC(N)=S
|
C=C(CCONC(N)=S)NC(C)=O
| false
|
CC(C)CCCCC(C)CC(C)C
| 203.267
| 53.4468
| -0.2089
| 3
| 3
| 26
| 76.38
|
|
CC(=NN)C#CCC1=NSC=C1N
|
CC(C#CCc1nscc1N)=NN
| false
|
CCC(C)CCCC1CCCC1C
|
c1cnsc1
| 194.263
| 55.3028
| 0.6058
| 5
| 2
| 23
| 77.29
|
CC1(C)NC(=S)NN(C(N)=S)C1=C
|
C=C1N(C(N)=S)NC(=S)NC1(C)C
| false
|
CC1CC(C(C)C)C(C)C(C)(C)C1
|
C=C1CNC(=S)NN1
| 216.335
| 60.7128
| 0.217
| 2
| 3
| 25
| 53.32
|
CCC1=C(OC=C)SC=C1NC=N
|
C=COc1scc(NC=N)c1CC
| false
|
CCCC1CCC(CCC)C1CC
|
c1ccsc1
| 196.275
| 56.9284
| 2.85177
| 3
| 2
| 25
| 45.11
|
CC=CC1=NC2=CSC(O)=C2NN1
|
CC=CC1=Nc2csc(O)c2NN1
| false
|
CCCC1CCC2C(C)CCC2C1
|
C1=Nc2cscc2NN1
| 195.247
| 54.6512
| 1.9899
| 5
| 3
| 22
| 56.65
|
CC1CCOC2CC12S(=O)(=O)NO
|
CC1CCOC2CC12S(=O)(=O)NO
| true
|
CCC(C)(C)C12CC1CCCC2C
|
C1COC2CC2C1
| 207.251
| 44.711
| -0.1375
| 4
| 2
| 26
| 75.63
|
C1CC2C1NC1C2OC2=C1SC=C2
|
c1cc2c(s1)C1NC3CCC3C1O2
| false
|
C1CC2CC3C4CCC4CC3C2C1
|
c1cc2c(s1)C1NC3CCC3C1O2
| 193.271
| 51.1237
| 1.932
| 3
| 1
| 24
| 21.26
|
C=CC1=C(NC(=N)CC#N)SC=N1
|
C=Cc1ncsc1NC(=N)CC#N
| false
|
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 192.247
| 53.7844
| 2.08895
| 4
| 2
| 21
| 72.56
|
CC1=C(COS(=O)(=O)C=O)NC=C1
|
Cc1cc[nH]c1COS(=O)(=O)C=O
| false
|
CCC(C)(C)CCC1CCCC1C
|
c1cc[nH]c1
| 203.219
| 45.989
| 0.35972
| 4
| 1
| 22
| 76.23
|
N=C1SNC2=C1CCNN(C2)C=O
|
N=c1s[nH]c2c1CCNN(C=O)C2
| false
|
CCC1CCCC2C(C)CCC2C1
|
N=c1s[nH]c2c1CCNNC2
| 198.251
| 47.8381
| -0.42523
| 4
| 3
| 23
| 71.98
|
CC1=C(OC2CC2)SC=C1C(N)=N
|
Cc1c(C(=N)N)csc1OC1CC1
| false
|
CC(C)C1CCC(CC2CC2)C1C
|
c1csc(OC2CC2)c1
| 196.275
| 53.7221
| 1.88179
| 3
| 2
| 25
| 59.1
|
NC(=S)NCC1CN1CCON=C
|
C=NOCCN1CC1CNC(N)=S
| false
|
CCCCCC1CC1CCC(C)C
|
C1CN1
| 202.283
| 55.6501
| -0.864
| 4
| 2
| 27
| 62.65
|
CS(=O)(=O)CC1CCNC2COC12
|
CS(=O)(=O)CC1CCNC2COC12
| true
|
CC(C)(C)CC1CCCC2CCC21
|
C1CNC2COC2C1
| 205.279
| 49.3485
| -0.5921
| 4
| 1
| 28
| 55.4
|
NC=CC(CC1=C(O)SC=C1)=NO
|
NC=CC(Cc1ccsc1O)=NO
| false
|
CCCC(CC)CC1CCCC1C
|
c1ccsc1
| 198.247
| 52.2367
| 1.2988
| 5
| 3
| 23
| 78.84
|
OC1=C2SC(COC3CC3C#C2)=C1
|
Oc1cc2sc1C#CC1CC1OC2
| false
|
CC1CC2CCC3CC3CCC1C2
|
C1#CC2CC2OCc2ccc1s2
| 192.239
| 49.5458
| 1.7239
| 3
| 1
| 21
| 29.46
|
CC(CN1CCN=C1)C1=NN=CS1
|
CC(CN1C=NCC1)c1nncs1
| false
|
CC(CC1CCCC1)C1CCCC1
|
C1=NCCN1CCc1nncs1
| 196.279
| 53.256
| 0.9855
| 5
| 0
| 25
| 41.38
|
OC1C2NC2S(=O)(=O)C=CNC1=O
|
O=C1NC=CS(=O)(=O)C2NC2C1O
| false
|
CC1CCCC(C)(C)C2CC2C1C
|
O=C1CC2NC2S(=O)(=O)C=CN1
| 204.207
| 42.921
| -2.339
| 5
| 3
| 21
| 105.41
|
CC12CC1CC(=O)CNC(=S)NO2
|
CC12CC1CC(=O)CNC(=S)NO2
| true
|
CC1CCC(C)CC2CC2(C)CC1
|
O=C1CNC(=S)NOC2CC2C1
| 200.263
| 50.9574
| 0.1335
| 3
| 2
| 25
| 50.36
|
CC(C)(CO)COC1=CNSC1=O
|
CC(C)(CO)COc1c[nH]sc1=O
| false
|
CCC(C)(C)CCC1CCCC1C
|
O=c1cc[nH]s1
| 203.263
| 51.3015
| 0.8337
| 4
| 2
| 26
| 62.32
|
CC1C(C)C1(C)C1=C(O)C=C(C)S1
|
Cc1cc(O)c(C2(C)C(C)C2C)s1
| false
|
CC1CC(C)C(C2(C)C(C)C2C)C1
|
c1csc(C2CC2)c1
| 196.315
| 56.4008
| 3.30562
| 2
| 1
| 29
| 20.23
|
CN(O)S(=O)(=O)OC1(C)CC1CN
|
CN(O)S(=O)(=O)OC1(C)CC1CN
| true
|
CCC1CC1(C)CC(C)(C)C(C)C
|
C1CC1
| 210.255
| 45.1207
| -0.6939
| 5
| 2
| 27
| 92.86
|
CNC(=N)C1=C(C)SN(C)C1=NC
|
CN=c1c(C(=N)NC)c(C)sn1C
| false
|
CCC(C)C1C(C)CC(C)C1CC
|
N=c1ccs[nH]1
| 198.295
| 55.4024
| 0.47029
| 4
| 2
| 27
| 53.17
|
CC1CC1C(=O)ON1CCS1(=O)=O
|
CC1CC1C(=O)ON1CCS1(=O)=O
| true
|
CC1CC1C(C)CC1CCC1(C)C
|
O=C(ON1CCS1(=O)=O)C1CC1
| 205.235
| 43.8558
| -0.254
| 4
| 0
| 24
| 63.68
|
OC1COC2COC12S(=O)(=O)C=C
|
C=CS(=O)(=O)C12OCC1OCC2O
| false
|
CCC(C)(C)C12CCC1CCC2C
|
C1CC2OCC2O1
| 206.219
| 43.5466
| -0.9691
| 5
| 1
| 23
| 72.83
|
N1C(C1C1=CNN=N1)C1=CC=CS1
|
c1csc(C2NC2c2c[nH]nn2)c1
| false
|
C1CCC(C2CC2C2CCCC2)C1
|
c1csc(C2NC2c2c[nH]nn2)c1
| 192.247
| 49.3194
| 1.2518
| 4
| 2
| 21
| 63.51
|
CC1=CSC(C#CCC(N)=N)=C1N
|
Cc1csc(C#CCC(=N)N)c1N
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1ccsc1
| 193.275
| 56.8775
| 1.31629
| 3
| 3
| 24
| 75.89
|
CNC(C=O)C1=NC(=O)OC=C1Cl
|
CNC(C=O)c1nc(=O)occ1Cl
| false
|
CCC(CC)C1CC(C)CCC1C
|
O=c1nccco1
| 202.597
| 45.6477
| 0.1476
| 5
| 1
| 20
| 72.2
|
O=C1SN2C(CC2=N1)C1=COCO1
|
O=c1nc2n(s1)C(C1=COCO1)C2
| false
|
CC1CC2CC(C3CCCC3)C2C1
|
O=c1nc2n(s1)C(C1=COCO1)C2
| 198.203
| 44.235
| 0.2477
| 6
| 0
| 19
| 53.35
|
CCC=COC1=C(SC=N1)C(C)C
|
CCC=COc1ncsc1C(C)C
| false
|
CCCCCC1CCCC1C(C)C
|
c1cscn1
| 197.303
| 56.262
| 3.569
| 3
| 0
| 28
| 22.12
|
CN(C=C)C=NC(=N)CS(N)(=O)=O
|
C=CN(C)C=NC(=N)CS(N)(=O)=O
| false
|
CCC(C)CCC(C)CC(C)(C)C
| 204.255
| 52.1529
| -0.64423
| 3
| 2
| 25
| 99.61
|
|
CCON1C2COC2CN(N)C1=S
|
CCON1C(=S)N(N)CC2OCC21
| false
|
CCCC1C(C)C(C)CC2CCC21
|
S=C1NCC2OCC2N1
| 203.267
| 50.4844
| -0.5185
| 4
| 1
| 26
| 50.96
|
CN1C2CCC(C)(O)CC1S2(=O)=O
|
CN1C2CCC(C)(O)CC1S2(=O)=O
| true
|
CC1C2CCC(C)(C)CC1C2(C)C
|
O=S1(=O)C2CCCCC1N2
| 205.279
| 48.7336
| -0.0663
| 4
| 1
| 28
| 57.61
|
NS(=O)(=O)C12CC1C(=C)C1CC1N2
|
C=C1C2CC2NC2(S(N)(=O)=O)CC12
| false
|
CC1C2CC2CC2(C(C)(C)C)CC12
|
C=C1C2CC2NC2CC12
| 200.263
| 48.1159
| -0.461
| 3
| 2
| 25
| 72.19
|
COC1=C(N=CS1)C(N)CNC=O
|
COc1scnc1C(N)CNC=O
| false
|
CCCCC(C)C1CCCC1CC
|
c1cscn1
| 201.251
| 49.6611
| -0.1025
| 5
| 2
| 24
| 77.24
|
CC1=CC(NC(N)=S)S(=O)(=O)C1=C
|
C=C1C(C)=CC(NC(N)=S)S1(=O)=O
| false
|
CC(C)CC1CC(C)C(C)C1(C)C
|
C=C1C=CCS1(=O)=O
| 218.303
| 55.5259
| 0.0341
| 3
| 2
| 23
| 72.19
|
CCC(=O)N=C1NC(=CS1)C#CC
|
CC#Cc1csc(=NC(=O)CC)[nH]1
| false
|
CCCC1CCC(CC(C)CC)C1
|
N=c1[nH]ccs1
| 194.259
| 52.0827
| 1.2849
| 2
| 1
| 23
| 45.22
|
CN(CC(=C)CC#N)C1=NN=NS1
|
C=C(CC#N)CN(C)c1nnns1
| false
|
CCCC(C)CC(C)C1CCCC1
|
c1nnns1
| 195.251
| 50.344
| 0.83918
| 6
| 0
| 22
| 65.7
|
NC(CN(O)C=O)C1=CSC=C1N
|
Nc1cscc1C(N)CN(O)C=O
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1ccsc1
| 201.251
| 50.2163
| 0.1777
| 5
| 3
| 24
| 92.58
|
CC(C)C1=CSC(=N1)C(C=C)=NO
|
C=CC(=NO)c1nc(C(C)C)cs1
| false
|
CCC(CC)C1CCC(C(C)C)C1
|
c1cscn1
| 196.275
| 54.7235
| 2.6308
| 4
| 1
| 25
| 45.48
|
CON1C=NCC1C1=CSC=C1O
|
CON1C=NCC1c1cscc1O
| false
|
CCC1CCCC1C1CCCC1C
|
C1=NCC(c2ccsc2)N1
| 198.247
| 50.9318
| 1.4001
| 5
| 1
| 23
| 45.06
|
CC1=CN=CNN=CCS(=O)(=O)C1
|
CC1=CN=CNN=CCS(=O)(=O)C1
| true
|
CC1CCCCCCCC(C)(C)C1
|
O=S1(=O)CC=CN=CNN=CC1
| 201.251
| 52.5305
| -0.0777
| 5
| 1
| 24
| 70.89
|
C1CC2=NC(NC3=CC=C1S3)=CO2
|
c1oc2nc1Nc1ccc(s1)CC2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
c1oc2nc1Nc1ccc(s1)CC2
| 192.243
| 51.5127
| 2.5783
| 4
| 1
| 21
| 38.06
|
OC(CC#C)C1=CC(=CS1)C1CN1
|
C#CCC(O)c1cc(C2CN2)cs1
| false
|
CCCC(C)C1CCC(C2CC2)C1
|
c1cc(C2CN2)cs1
| 193.271
| 53.4725
| 1.4491
| 3
| 2
| 24
| 42.17
|
N=C1CC(OC2=NN=CS2)C=CN1
|
N=C1CC(Oc2nncs2)C=CN1
| false
|
CC1CCCC(CC2CCCC2)C1
|
N=C1CC(Oc2nncs2)C=CN1
| 196.235
| 48.9444
| 0.76977
| 5
| 2
| 21
| 70.89
|
CN1CCC2CC=CC2=CNC1=S
|
CN1CCC2CC=CC2=CNC1=S
| true
|
CC1CCC2CCCC2CCC1C
|
S=C1NC=C2C=CCC2CCN1
| 194.303
| 58.3107
| 1.6564
| 1
| 1
| 27
| 15.27
|
CC1=CC(=CS1)C1(CCCN1)C=C
|
C=CC1(c2csc(C)c2)CCCN1
| false
|
CCC1(C2CCC(C)C2)CCCC1
|
c1cc(C2CCCN2)cs1
| 193.315
| 58.1677
| 2.82122
| 2
| 1
| 28
| 12.03
|
NC1C2CNC1C1NC(=S)NC=C21
|
NC1C2CNC1C1NC(=S)NC=C21
| true
|
CC1CCC2C3CCC(C3C)C2C1
|
S=C1NC=C2C3CNC(C3)C2N1
| 196.279
| 53.9965
| -1.3545
| 3
| 4
| 25
| 62.11
|
CC1C(C)(C)CCC(C)=CS1(=O)=O
|
CC1=CS(=O)(=O)C(C)C(C)(C)CC1
| false
|
CC1CCC(C)(C)C(C)C(C)(C)C1
|
O=S1(=O)C=CCCCC1
| 202.319
| 55.1538
| 2.5135
| 2
| 0
| 31
| 34.14
|
CC1C=CC2=C1C(=NN)N(S2)C=N
|
CC1C=Cc2sn(C=N)c(=NN)c21
| false
|
CCC1CC2CCC(C)C2C1CC
|
N=c1[nH]sc2c1CC=C2
| 194.263
| 53.6901
| 0.90947
| 5
| 2
| 23
| 67.16
|
CCCN=C1CC(=C)N(N1)C(N)=S
|
C=C1CC(=NCCC)NN1C(N)=S
| false
|
CCCCC1CC(C)C(C(C)C)C1
|
C=C1CC(=N)NN1
| 198.295
| 58.1101
| 0.7625
| 2
| 2
| 27
| 53.65
|
NC1=CN(CC2=CC(N)=CS2)C=C1
|
Nc1csc(Cn2ccc(N)c2)c1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
c1csc(Cn2cccc2)c1
| 193.275
| 56.6778
| 1.7623
| 4
| 2
| 24
| 56.97
|
CCC1CC2CCN2C(=S)N1C=N
|
CCC1CC2CCN2C(=S)N1C=N
| true
|
CCC1CC2CCC2C(C)C1CC
|
S=C1NCCC2CCN12
| 197.307
| 57.0277
| 1.43697
| 2
| 1
| 28
| 30.33
|
NC(=O)OC(C#C)C1=CSC(=O)N1
|
C#CC(OC(N)=O)c1csc(=O)[nH]1
| false
|
CCC(CC(C)C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 198.203
| 47.1821
| 0.206
| 4
| 2
| 19
| 85.18
|
CC(=O)C1=NC(SN1)=NCC1CN1
|
CC(=O)c1nc(=NCC2CN2)s[nH]1
| false
|
CC(C)C1CCC(CCC2CC2)C1
|
c1nc(=NCC2CN2)s[nH]1
| 198.251
| 48.6899
| -0.4537
| 5
| 2
| 23
| 80.05
|
CC1CC2=C(OC1C(N)=O)N=CS2
|
CC1Cc2scnc2OC1C(N)=O
| false
|
CC(C)C1CC2CCCC2CC1C
|
c1nc2c(s1)CCCO2
| 198.247
| 48.5924
| 0.568
| 4
| 1
| 23
| 65.21
|
CN=C1NC(=C)N2C=CSC2=NO1
|
C=C1NC(=NC)ON=C2SC=CN12
| false
|
CCC1CCC2CCCC2C(C)C1
|
C=C1NC(=N)ON=C2SC=CN12
| 196.235
| 52.7247
| 0.8542
| 5
| 1
| 21
| 49.22
|
NC1=CC(=O)NC(CO1)S(N)(=O)=O
|
NC1=CC(=O)NC(S(N)(=O)=O)CO1
| false
|
CC1CCC(C(C)(C)C)CC(C)C1
|
O=C1C=COCCN1
| 207.211
| 43.2603
| -2.4525
| 5
| 3
| 22
| 124.51
|
NC1=C(C=C(O)S1)C(CO)OC=C
|
C=COC(CO)c1cc(O)sc1N
| false
|
CCCC(CC)C1CC(C)CC1C
|
c1ccsc1
| 201.247
| 51.505
| 1.2294
| 5
| 3
| 24
| 75.71
|
CNC1=NN=C(S1)C(C=CC)C#N
|
CC=CC(C#N)c1nnc(NC)s1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1nncs1
| 194.263
| 52.6237
| 1.76308
| 5
| 1
| 23
| 61.6
|
CONC(=S)N1C(C)C1C1NC1C
|
CONC(=S)N1C(C)C1C1NC1C
| true
|
CCCC(C)C1C(C)C1C1CC1C
|
C1NC1C1CN1
| 201.295
| 54.2174
| -0.1447
| 3
| 2
| 28
| 46.21
|
CC(C#C)C1=CC(O)=C(CCO)S1
|
C#CC(C)c1cc(O)c(CCO)s1
| false
|
CCCC1CC(C(C)CC)CC1C
|
c1ccsc1
| 196.271
| 54.0216
| 1.7252
| 3
| 2
| 25
| 40.46
|
CC1N(CC1(C)N)S(=O)(=O)NC=O
|
CC1N(S(=O)(=O)NC=O)CC1(C)N
| false
|
CCCC(C)(C)C1CC(C)(C)C1C
|
C1CNC1
| 207.255
| 46.8799
| -1.6013
| 4
| 2
| 26
| 92.5
|
CC1=C(N=CS1)C(C)(CO)NC=N
|
Cc1scnc1C(C)(CO)NC=N
| false
|
CCCC(C)(CC)C1CCCC1C
|
c1cscn1
| 199.279
| 53.2082
| 0.85569
| 4
| 3
| 26
| 69
|
CC1=CC2CC1NC1=C(N2)SC=C1
|
CC1=CC2CC1Nc1ccsc1N2
| false
|
CC1CC2CC1CC1CCCC1C2
|
C1=CC2CC1Nc1ccsc1N2
| 192.287
| 57.5144
| 2.6727
| 3
| 2
| 25
| 24.06
|
CCC(NC)=C1CC=CCS1(=O)=O
|
CCC(NC)=C1CC=CCS1(=O)=O
| true
|
CCC(CC)C1CCCCC1(C)C
|
C=C1CC=CCS1(=O)=O
| 201.291
| 53.9205
| 1.2021
| 3
| 1
| 28
| 46.17
|
NC1=CSC(=O)N1OCC(O)C=C
|
C=CC(O)COn1c(N)csc1=O
| false
|
CCC(C)CCC1C(C)CCC1C
|
O=c1[nH]ccs1
| 202.235
| 50.6422
| -0.5325
| 6
| 2
| 23
| 77.48
|
CC1C=NN(C1=O)C1=NC(C)=CS1
|
Cc1csc(N2N=CC(C)C2=O)n1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=C1CC=NN1c1nccs1
| 195.247
| 51.993
| 1.42002
| 4
| 0
| 22
| 45.56
|
CCC(O)C1=CSC=C1C(O)C=C
|
C=CC(O)c1cscc1C(O)CC
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1ccsc1
| 198.287
| 54.7266
| 2.4109
| 3
| 2
| 27
| 40.46
|
CC(C1=CSN=N1)=C1CCC2OC12
|
CC(=C1CCC2OC12)c1csnn1
| false
|
CC(C1CCCC1)C1CCC2CC21
|
C(=C1CCC2OC12)c1csnn1
| 194.259
| 50.398
| 1.8728
| 4
| 0
| 23
| 38.31
|
CC1C(C)=C(C)C2=C1C(C)=C(O)S2
|
CC1=C(C)C(C)c2c1sc(O)c2C
| false
|
CC1CC2C(C)C(C)C(C)C2C1C
|
C1=Cc2sccc2C1
| 194.299
| 57.4038
| 3.67262
| 2
| 1
| 27
| 20.23
|
C=C1C2CC2C(=CCC#C)S1(=O)=O
|
C#CCC=C1C2CC2C(=C)S1(=O)=O
| false
|
CCCCC1C2CC2C(C)C1(C)C
|
C=C1C2CC2C(=C)S1(=O)=O
| 194.255
| 51.1898
| 1.4718
| 2
| 0
| 23
| 34.14
|
N=C1CNC(CCC#C)S(=O)(=O)N1
|
C#CCCC1NCC(=N)NS1(=O)=O
| false
|
CCCCC1CCC(C)CC1(C)C
|
N=C1CNCS(=O)(=O)N1
| 201.251
| 49.6399
| -0.77423
| 4
| 3
| 24
| 82.05
|
CC1NCCN2C1CC(=N)NC2=S
|
CC1NCCN2C(=S)NC(=N)CC12
| false
|
CC1CC(C)C2CCCC(C)C2C1
|
N=C1CC2CNCCN2C(=S)N1
| 198.295
| 56.0361
| -0.09583
| 3
| 3
| 27
| 51.15
|
NC(C#C)(C#C)C1=C(Cl)C(O)=CN1
|
C#CC(N)(C#C)c1[nH]cc(O)c1Cl
| false
|
CCC(C)(CC)C1CCC(C)C1C
|
c1cc[nH]c1
| 194.621
| 50.9989
| 0.7941
| 2
| 3
| 20
| 62.04
|
COC1=C(O)C(Cl)=CN1CC#CC
|
CC#CCn1cc(Cl)c(O)c1OC
| false
|
CCCCC1CC(C)C(C)C1CC
|
c1cc[nH]c1
| 199.637
| 51.1088
| 1.879
| 3
| 1
| 23
| 34.39
|
CC1OCCCN2SC(C=C12)=NN
|
CC1OCCCn2sc(=NN)cc21
| false
|
CCC1CC2CCCCC(C)C2C1
|
N=c1cc2n(s1)CCCOC2
| 199.279
| 51.0434
| 0.8053
| 5
| 1
| 26
| 52.54
|
CN(C(=O)C=C(C)N)C1=CSC=N1
|
CC(N)=CC(=O)N(C)c1cscn1
| false
|
CC(C)CC(C)C(C)C1CCCC1
|
c1cscn1
| 197.263
| 53.4684
| 0.9684
| 4
| 1
| 24
| 59.22
|
CC1(C=CC=NN=CS1(=O)=O)C#N
|
CC1(C#N)C=CC=NN=CS1(=O)=O
| false
|
CCC1(C)CCCCCCC1(C)C
|
O=S1(=O)C=NN=CC=CC1
| 197.219
| 49.0618
| 0.26738
| 5
| 0
| 20
| 82.65
|
NC1CC2C=CC3=C(N=NS3)N2C1
|
NC1CC2C=Cc3snnc3N2C1
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1=CC2CCCN2c2nnsc21
| 194.263
| 52.6694
| 0.4709
| 5
| 1
| 23
| 55.04
|
CCC=NN=C(N)C(=O)S(C)(=O)=O
|
CCC=NN=C(N)C(=O)S(C)(=O)=O
| true
|
CCCCCC(C)C(C)C(C)(C)C
| 205.239
| 50.2562
| -0.6894
| 5
| 1
| 24
| 101.95
|
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