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=CC(CC#N)CC2=C1N=CS2
|
CC1=CC(CC#N)Cc2scnc21
| false
|
CCCC1CC(C)C2CCCC2C1
|
C1=Cc2ncsc2CC1
| 190.271
| 53.189
| 2.63238
| 3
| 0
| 23
| 36.68
|
CC(=C)CN=C1N(SN=C1C)C=N
|
C=C(C)CN=c1c(C)nsn1C=N
| false
|
CCC1CCC(C)C1CCC(C)C
|
N=c1cns[nH]1
| 196.279
| 54.2667
| 1.18499
| 5
| 1
| 25
| 54.03
|
CC1=C2NC(=S)N3NCCC23C=C1
|
CC1=C2NC(=S)N3NCCC23C=C1
| true
|
CC1CC2C(C)CCC23CCCC13
|
S=C1NC2=CC=CC23CCNN13
| 193.275
| 54.7634
| 0.6674
| 2
| 2
| 24
| 27.3
|
O=S1(=O)C2CC=CC11COC=C1O2
|
O=S1(=O)C2CC=CC13COC=C3O2
| false
|
CC1(C)C2CCCC13CCCC3C2
|
O=S1(=O)C2CC=CC13COC=C3O2
| 200.215
| 44.3158
| 0.3278
| 4
| 0
| 21
| 52.6
|
COC1=CSC2=C1NC=C2C(O)=O
|
COc1csc2c(C(=O)O)c[nH]c12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1cc2sccc2[nH]1
| 197.215
| 49.687
| 1.9362
| 3
| 2
| 20
| 62.32
|
OC1=C(SN=C1C#N)C#CCC#N
|
N#CCC#Cc1snc(C#N)c1O
| false
|
CCCCCC1CCC(CC)C1C
|
c1cnsc1
| 189.199
| 45.6018
| 0.98556
| 5
| 1
| 16
| 80.7
|
CCNC1=NC=C2CCNC(=S)N12
|
CCNc1ncc2n1C(=S)NCC2
| false
|
CCCC1CCC2CCCC(C)C12
|
S=C1NCCc2cncn21
| 196.279
| 56.0934
| 0.5936
| 4
| 2
| 25
| 41.88
|
CNCC(=O)N(CS(N)(=O)=O)C=C
|
C=CN(CS(N)(=O)=O)C(=O)CNC
| false
|
CCCC(C)C(CC)CC(C)(C)C
| 207.255
| 48.9439
| -1.5761
| 4
| 2
| 26
| 92.5
|
|
CC12CC1ON1C(=O)S(=O)(=O)C=C21
|
CC12CC1ON1C(=O)S(=O)(=O)C=C12
| false
|
CC1C2CC3CC3(C)C2CC1(C)C
|
O=C1N2OC3CC3C2=CS1(=O)=O
| 201.203
| 41.8348
| 0.402
| 4
| 0
| 20
| 63.68
|
C1COC(C1)=CC#CC1=NC=NS1
|
C(#Cc1ncns1)C=C1CCCO1
| false
|
C1CCC(CCCC2CCCC2)C1
|
C(#Cc1ncns1)C=C1CCCO1
| 192.243
| 50.056
| 1.5839
| 4
| 0
| 21
| 35.01
|
CC=CN1CS(=O)(=O)CNCC1=O
|
CC=CN1CS(=O)(=O)CNCC1=O
| true
|
CCCC1CC(C)(C)CCCC1C
|
O=C1CNCS(=O)(=O)CN1
| 204.251
| 48.3165
| -0.7184
| 4
| 1
| 25
| 66.48
|
OS(=O)(=O)C(=C)C(=O)C1=CNCC1
|
C=C(C(=O)C1=CNCC1)S(=O)(=O)O
| false
|
CC(C1CCCC1)C(C)C(C)(C)C
|
C1=CNCC1
| 203.219
| 46.3983
| -0.1658
| 4
| 2
| 22
| 83.47
|
CC1=NN=CNC2=CSC(O1)=C2Cl
|
CC1=NN=CNc2csc(c2Cl)O1
| false
|
CC1CCCCC2CCC(C1)C2C
|
C1=NN=COc2cc(cs2)N1
| 215.665
| 55.1807
| 2.5675
| 5
| 1
| 19
| 45.98
|
NC(=S)NC=C1CC2(CC1C2)C=C
|
C=CC12CC(=CNC(N)=S)C(C1)C2
| false
|
CCC12CC(CCC(C)C)C(C1)C2
|
C=C1CC2CC1C2
| 194.303
| 57.9751
| 1.6896
| 1
| 2
| 27
| 38.05
|
CN=C1N2CCC(N)CN2C=C1Cl
|
CN=c1c(Cl)cn2n1CCC(N)C2
| false
|
CCC1C(C)CC2CC(C)CCC21
|
N=c1ccn2n1CCCC2
| 200.673
| 51.5114
| 0.2045
| 4
| 1
| 26
| 48.24
|
N=CNC1C2(COC2)CNS1(=O)=O
|
N=CNC1C2(CNS1(=O)=O)COC2
| false
|
CCCC1C(C)(C)CCC12CCC2
|
O=S1(=O)CC2(CN1)COC2
| 205.239
| 45.8819
| -1.54123
| 4
| 3
| 24
| 91.28
|
CON1C=CC(NC1=S)C(N)C#C
|
C#CC(N)C1C=CN(OC)C(=S)N1
| false
|
CCC(C)C1CCC(CC)C(C)C1
|
S=C1NC=CCN1
| 197.263
| 54.3181
| -0.4193
| 3
| 2
| 24
| 50.52
|
CCC1=C(Cl)C(=O)NC(NC=O)=C1
|
CCc1cc(NC=O)[nH]c(=O)c1Cl
| false
|
CCCC1CC(C)C(C)C(CC)C1
|
O=c1cccc[nH]1
| 200.625
| 51.1374
| 1.159
| 2
| 2
| 22
| 61.96
|
CC12CC(N1)C(O)CC1=C2C=CS1
|
CC12CC(N1)C(O)Cc1sccc12
| false
|
CC1CC2CCCC2C2(C)CC1C2
|
c1cc2c(s1)CCC1CC2N1
| 195.287
| 52.9225
| 1.2422
| 3
| 2
| 26
| 32.26
|
CON1C(CS1(=O)=O)C(C)(N)CO
|
CON1C(C(C)(N)CO)CS1(=O)=O
| false
|
CCC1C(C(C)(C)CC)CC1(C)C
|
O=S1(=O)CCN1
| 210.255
| 46.101
| -1.7285
| 5
| 2
| 27
| 92.86
|
CCCN(C)C1=C(C)SC(CC)=C1
|
CCCN(C)c1cc(CC)sc1C
| false
|
CCCC(C)C1CC(CC)CC1C
|
c1ccsc1
| 197.347
| 61.995
| 3.46512
| 2
| 0
| 32
| 3.24
|
N=C1NOC(=N1)C(=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=O)c1nc(=N)[nH]o1
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
N=c1nco[nH]1
| 201.163
| 38.7917
| -1.37213
| 6
| 2
| 16
| 116.88
|
CC1NNC(=S)NCC2(N)COC12
|
CC1NNC(=S)NCC2(N)COC12
| true
|
CC1CCC(C)C2CCC2(C)CC1
|
S=C1NCC2COC2CNN1
| 202.283
| 52.9925
| -1.5465
| 4
| 4
| 27
| 71.34
|
NN=C1SC(=CN1O)C#CC1CC1
|
NN=c1sc(C#CC2CC2)cn1O
| false
|
CCC1CC(CCC2CC2)CC1C
|
N=c1[nH]cc(C#CC2CC2)s1
| 195.247
| 48.8459
| 0.3228
| 5
| 2
| 22
| 63.54
|
C=CC1=C(SC=C1)C1CC1OC=O
|
C=Cc1ccsc1C1CC1OC=O
| false
|
CCCC1CC1C1CCCC1CC
|
c1csc(C2CC2)c1
| 194.255
| 52.705
| 2.42
| 3
| 0
| 23
| 26.3
|
CC1C=C(C)C(=C)C2=C1SC=C2Cl
|
C=C1C(C)=CC(C)c2scc(Cl)c21
| false
|
CC1CC(C)C2CCC(C)C2C1C
|
C=C1C=CCc2sccc21
| 210.729
| 60.535
| 4.4781
| 1
| 0
| 24
| 0
|
C=C1CNC2(CNC3=C2SC=C3)C1
|
C=C1CNC2(CNc3ccsc32)C1
| false
|
CC1CCC2(CCC3CCCC32)C1
|
C=C1CNC2(CNc3ccsc32)C1
| 192.287
| 56.2464
| 1.9184
| 3
| 2
| 25
| 24.06
|
CC1(C)C23CC2CN=C3NS1(=O)=O
|
CC1(C)C23CC2CN=C3NS1(=O)=O
| true
|
CC1(C)CC2CCC3CC23C1(C)C
|
O=S1(=O)CC23CC2CN=C3N1
| 200.263
| 48.9765
| 0.1164
| 3
| 1
| 25
| 58.53
|
CC1(CCC1)S(=O)(=O)C#CC(O)=O
|
CC1(S(=O)(=O)C#CC(=O)O)CCC1
| false
|
CC(C)CCC(C)(C)C1(C)CCC1
|
C1CCC1
| 202.231
| 46.5876
| 0.3893
| 3
| 1
| 23
| 71.44
|
NC(=S)NCC1CN2C=CC=C2O1
|
NC(=S)NCC1Cn2cccc2O1
| false
|
CC(C)CCC1CC2CCCC2C1
|
c1cc2n(c1)CCO2
| 197.263
| 53.6361
| 0.0823
| 3
| 2
| 24
| 52.21
|
CC12CNC(=O)N1CCOS2(=O)=O
|
CC12CNC(=O)N1CCOS2(=O)=O
| true
|
CC1CCC2(C)C1CCCC2(C)C
|
O=C1NCC2N1CCOS2(=O)=O
| 206.223
| 43.3815
| -0.9122
| 4
| 1
| 23
| 75.71
|
COC(=O)C(=O)C1=CNC(N)=C1Cl
|
COC(=O)C(=O)c1c[nH]c(N)c1Cl
| false
|
CCC(C)C(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 202.597
| 46.5616
| 0.606
| 4
| 2
| 20
| 85.18
|
NS(=O)(=O)N1CC2CN(N=C)C2C1
|
C=NN1CC2CN(S(N)(=O)=O)CC21
| false
|
CCC1CC2CC(C(C)(C)C)CC12
|
C1NCC2NCC12
| 204.255
| 48.2132
| -1.5785
| 4
| 1
| 25
| 79
|
NN=C(C#CS(O)(=O)=O)C1CCC1
|
NN=C(C#CS(=O)(=O)O)C1CCC1
| false
|
CCC(CCC(C)(C)C)C1CCC1
|
C1CCC1
| 202.235
| 48.288
| -0.0501
| 4
| 2
| 23
| 92.75
|
O=C1NC2=CS(=O)(=O)CC2(N1)C#C
|
C#CC12CS(=O)(=O)C=C1NC(=O)N2
| false
|
CCC12CC(C)CC1CC(C)(C)C2
|
O=C1NC2=CS(=O)(=O)CC2N1
| 198.203
| 45.1012
| -1.059
| 3
| 2
| 19
| 75.27
|
CNC(=S)N(C=CCO)C1(C)CC1
|
CNC(=S)N(C=CCO)C1(C)CC1
| true
|
CCCCC(C(C)CC)C1(C)CC1
|
C1CC1
| 200.307
| 57.3615
| 0.8512
| 2
| 2
| 29
| 35.5
|
CCCC(=C)C1=C(N=NS1)C(C)O
|
C=C(CCC)c1snnc1C(C)O
| false
|
CCCC(C)C1CCCC1C(C)C
|
c1csnn1
| 198.291
| 54.4848
| 2.4047
| 4
| 1
| 27
| 46.01
|
CNC(=O)C12CN1C(=S)N(O)C2C
|
CNC(=O)C12CN1C(=S)N(O)C2C
| true
|
CCC(C)C12CC1C(C)C(C)C2C
|
S=C1NCC2CN12
| 201.251
| 49.1892
| -0.835
| 3
| 2
| 24
| 55.58
|
O=CC#CC12CC3CN1C2S3(=O)=O
|
O=CC#CC12CC3CN1C2S3(=O)=O
| true
|
CCCCC12CC3CC1C2C3(C)C
|
O=S1(=O)C2CC3C1N3C2
| 197.215
| 44.3898
| -1.2301
| 4
| 0
| 20
| 54.22
|
CN=CN1CC(C)=CN(C=O)C1=S
|
CN=CN1CC(C)=CN(C=O)C1=S
| true
|
CCCC1CC(C)CC(CC)C1C
|
S=C1NC=CCN1
| 197.263
| 55.38
| 0.6072
| 3
| 0
| 24
| 35.91
|
CC(C)(CO)N1CC2=C(C1)N=NS2
|
CC(C)(CO)N1Cc2nnsc2C1
| false
|
CCC(C)(C)C1CC2CCCC2C1
|
C1NCc2snnc21
| 199.279
| 50.3208
| 0.6246
| 5
| 1
| 26
| 49.25
|
CCC12CC1NC(=S)N(O2)C(C)=N
|
CCC12CC1NC(=S)N(C(C)=N)O2
| false
|
CCC12CC(C(C)C)C(C)CC1C2
|
S=C1NOC2CC2N1
| 199.279
| 53.4854
| 1.02637
| 3
| 2
| 26
| 48.35
|
CN1C(=C)C23CC2OC=NN3C1=S
|
C=C1N(C)C(=S)N2N=COC3CC132
| false
|
CC1C(C)C2CCCC3CC32C1C
|
C=C1NC(=S)N2N=COC3CC132
| 195.247
| 52.053
| 0.517
| 3
| 0
| 22
| 28.07
|
CCNC1CCN(CS1(=O)=O)N=C
|
C=NN1CCC(NCC)S(=O)(=O)C1
| false
|
CCCC1CCC(CC)CC1(C)C
|
O=S1(=O)CCCNC1
| 205.283
| 52.1235
| -0.3844
| 5
| 1
| 28
| 61.77
|
CN(C)C(=S)NC1CC=CC1(C)C
|
CN(C)C(=S)NC1CC=CC1(C)C
| true
|
CC(C)C(C)CC1CCCC1(C)C
|
C1=CCCC1
| 198.335
| 60.7467
| 1.7772
| 1
| 1
| 31
| 15.27
|
OC12CC1C(=CCC2)C1=NSN=N1
|
OC12CCC=C(c3nnsn3)C1C2
| false
|
CC12CCCC(C3CCCC3)C1C2
|
C1=C(c2nnsn2)C2CC2CC1
| 195.247
| 47.9718
| 0.8613
| 5
| 1
| 22
| 58.9
|
CC(C)C(C)OCC(=C)S(O)(=O)=O
|
C=C(COC(C)C(C)C)S(=O)(=O)O
| false
|
CC(C)C(C)CCC(C)C(C)(C)C
| 208.279
| 50.9406
| 1.449
| 3
| 1
| 29
| 63.6
|
|
CC1NCCS(=O)(=O)NN=CC1O
|
CC1NCCS(=O)(=O)NN=CC1O
| true
|
CC1CCCC(C)(C)CCCC1C
|
O=S1(=O)CCNCCC=NN1
| 207.255
| 48.886
| -1.7558
| 5
| 3
| 26
| 90.79
|
CN1C2C3NCC2(O)CC3NC1=S
|
CN1C(=S)NC2CC3(O)CNC2C13
| false
|
CC1CC2CC3(C)CCC2C3C1C
|
S=C1NC2CC3CNC2C3N1
| 199.279
| 52.4302
| -1.3499
| 3
| 3
| 26
| 47.53
|
C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O
|
C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O
| true
|
CC1C2CC(C(C)C1(C)C)C2(C)C
|
C=C1C2OC(C(=C)S1(=O)=O)S2(=O)=O
| 222.243
| 44.7806
| -0.4606
| 5
| 0
| 19
| 77.51
|
CCCC1CCC=CS(=O)(=O)NN1
|
CCCC1CCC=CS(=O)(=O)NN1
| true
|
CCCC1CCCCC(C)(C)CC1
|
O=S1(=O)C=CCCCNN1
| 204.295
| 52.2612
| 0.8866
| 3
| 2
| 29
| 58.2
|
CC1N2C=C3SC=NC3=C2OC1=O
|
CC1C(=O)Oc2c3ncsc3cn21
| false
|
CC1CC2C3CCCC3CC2C1C
|
O=C1Cn2cc3scnc3c2O1
| 194.215
| 47.956
| 1.5778
| 5
| 0
| 19
| 44.12
|
NCCNC(=S)NC12CC1C=CC2
|
NCCNC(=S)NC12CC=CC1C2
| false
|
CCCCC(C)CC12CCCC1C2
|
C1=CC2CC2C1
| 197.307
| 57.3858
| 0.1278
| 2
| 3
| 28
| 50.08
|
CC1(O)CC2C3=CCC1(O3)S2(=O)=O
|
CC1(O)CC2C3=CCC1(O3)S2(=O)=O
| true
|
CC1(C)CC2C3CCC1(C3)C2(C)C
|
O=S1(=O)C2CCC13CC=C2O3
| 202.231
| 44.4646
| -0.0614
| 4
| 1
| 23
| 63.6
|
CCC(O)C(C)C1=C(CC)SN=N1
|
CCc1snnc1C(C)C(O)CC
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1csnn1
| 200.307
| 53.9998
| 1.9749
| 4
| 1
| 29
| 46.01
|
OCC1CC2NC(=N)NC(=S)NC12
|
N=C1NC(=S)NC2C(CO)CC2N1
| false
|
CCC1CC2CC(C)CC(C)CC12
|
N=C1NC(=S)NC2CCC2N1
| 200.267
| 52.5006
| -1.26213
| 3
| 5
| 25
| 80.17
|
CC1CC2CS(=O)(=O)C3NC3C2=C1
|
CC1C=C2C(C1)CS(=O)(=O)C1NC21
| false
|
CC1CC2CC(C)(C)C3CC3C2C1
|
O=S1(=O)CC2CCC=C2C2NC21
| 199.275
| 49.8525
| 0.2951
| 3
| 1
| 26
| 56.08
|
O=S(=O)(C(CN1CC1)C#C)C1CC1
|
C#CC(CN1CC1)S(=O)(=O)C1CC1
| false
|
CCC(CC1CC1)C(C)(C)C1CC1
|
O=S(=O)(CCN1CC1)C1CC1
| 199.275
| 51.0028
| -0.119
| 3
| 0
| 26
| 37.15
|
N=C1SN2C(=N1)C1OC1C=C2C#N
|
N#CC1=CC2OC2c2nc(=N)sn21
| false
|
CCC1CC2CC2C2CC(C)CC12
|
N=c1nc2n(s1)C=CC1OC21
| 192.203
| 43.4587
| 0.24205
| 6
| 1
| 17
| 77.99
|
O=C1CNCCNC2=CSC(N2)=N1
|
O=C1CNCCNC2=CSC(=N1)N2
| false
|
CC1CCCCCC2CCC(C1)C2
|
O=C1CNCCNC2=CSC(=N1)N2
| 198.251
| 52.1241
| -0.8029
| 5
| 3
| 23
| 65.52
|
OCC(=O)CC1=CC2=C(C1)N=CS2
|
O=C(CO)CC1=Cc2scnc2C1
| false
|
CCC(C)CC1CC2CCCC2C1
|
C1=Cc2scnc2C1
| 195.243
| 50.5048
| 1.0341
| 4
| 1
| 22
| 50.19
|
CN=CNC(=S)NC1=C(O)C=CO1
|
CN=CNC(=S)Nc1occc1O
| false
|
CCCCC(C)CC1CCCC1C
|
c1ccoc1
| 199.235
| 54.1452
| 0.9297
| 4
| 3
| 22
| 69.79
|
CC#CC1=NNC(S1)=NCC(C)C
|
CC#Cc1n[nH]c(=NCC(C)C)s1
| false
|
CCCC1CCC(CCC(C)C)C1
|
N=c1[nH]ncs1
| 195.291
| 54.2847
| 1.3993
| 3
| 1
| 26
| 41.04
|
CNC(=S)NOCC1=NOC=C1C
|
CNC(=S)NOCc1nocc1C
| false
|
CCC(C)CCCC1CCCC1C
|
c1cnoc1
| 201.251
| 50.8224
| 0.50852
| 4
| 2
| 24
| 59.32
|
C=CC1=C(C=O)C2=C(ONC=C2)S1
|
C=Cc1sc2c(c1C=O)C=CNO2
| false
|
CCC1CC2CCCCC2C1CC
|
C1=Cc2ccsc2ON1
| 193.227
| 52.5952
| 2.0713
| 4
| 1
| 20
| 38.33
|
CC=C1CC(C)N(C1C)S(C)(=O)=O
|
CC=C1CC(C)N(S(C)(=O)=O)C1C
| false
|
CCC1CC(C)C(C(C)(C)C)C1C
|
C=C1CCNC1
| 203.307
| 53.9808
| 1.375
| 2
| 0
| 30
| 37.38
|
ON1C(=N)C2N(C1=S)C21CCNC1
|
N=C1C2N(C(=S)N1O)C21CCNC1
| false
|
CC1C(C)C2C(C1C)C21CCCC1
|
N=C1NC(=S)N2C1C21CCNC1
| 198.251
| 49.7949
| -0.63033
| 4
| 3
| 23
| 62.36
|
CC1COC(=O)CC1CNC(N)=S
|
CC1COC(=O)CC1CNC(N)=S
| true
|
CC(C)CCC1CC(C)CCC1C
|
O=C1CCCCO1
| 202.279
| 53.0181
| 0.0188
| 3
| 2
| 27
| 64.35
|
CN(CC1=C(C=O)C=NS1)C=NO
|
CN(C=NO)Cc1sncc1C=O
| false
|
CCCC(C)CC1CCCC1CC
|
c1cnsc1
| 199.235
| 49.247
| 0.8049
| 5
| 1
| 22
| 65.79
|
CC(=C)CCOCC1=CC=C(O)S1
|
C=C(C)CCOCc1ccc(O)s1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1ccsc1
| 198.287
| 55.0708
| 2.9365
| 3
| 1
| 27
| 29.46
|
CC(C(N)CC(O)=O)C1=NC=CS1
|
CC(c1nccs1)C(N)CC(=O)O
| false
|
CC(C)CC(C)C(C)C1CCCC1
|
c1cscn1
| 200.263
| 50.7572
| 1.0486
| 4
| 2
| 25
| 76.21
|
NC(CN1OCCN=C1)S(O)(=O)=O
|
NC(CN1C=NCCO1)S(=O)(=O)O
| false
|
CC(CC1CCCCC1)C(C)(C)C
|
C1=NCCON1
| 209.227
| 45.541
| -1.5655
| 6
| 2
| 24
| 105.22
|
CCC1=C(CNCC#N)SC(C)=C1
|
CCc1cc(C)sc1CNCC#N
| false
|
CCCCCC1CC(C)CC1CC
|
c1ccsc1
| 194.303
| 55.7537
| 2.2321
| 3
| 1
| 27
| 35.82
|
S=C1NCC2(CO2)C2(CNC2)ON1
|
S=C1NCC2(CO2)C2(CNC2)ON1
| true
|
CC1CCC2(CCC2)C2(CC1)CC2
|
S=C1NCC2(CO2)C2(CNC2)ON1
| 201.251
| 49.1051
| -1.4933
| 4
| 3
| 24
| 57.85
|
CC=C1C2CC2(O)C(CO)S1(=O)=O
|
CC=C1C2CC2(O)C(CO)S1(=O)=O
| true
|
CCC1C2CC2(C)C(CC)C1(C)C
|
C=C1C2CC2CS1(=O)=O
| 204.247
| 46.6074
| -0.5695
| 4
| 2
| 25
| 74.6
|
CCC1NC2=C(SC=C2C#C)C=C1
|
C#Cc1csc2c1NC(CC)C=C2
| false
|
CCC1CCC2CCC(CC)C2C1
|
C1=Cc2sccc2NC1
| 189.283
| 58.9897
| 2.9467
| 2
| 1
| 24
| 12.03
|
CC(C)C(O)C=C1C=CCS1(=O)=O
|
CC(C)C(O)C=C1C=CCS1(=O)=O
| true
|
CC(C)C(C)CC1CCCC1(C)C
|
C=C1C=CCS1(=O)=O
| 202.275
| 51.8546
| 0.8718
| 3
| 1
| 27
| 54.37
|
NCC1C(=C)CN(O)C(=S)NC1=C
|
C=C1CN(O)C(=S)NC(=C)C1CN
| false
|
CCC1C(C)CC(C)C(C)CC1C
|
C=C1CNC(=S)NC(=C)C1
| 199.279
| 55.0506
| 0.2105
| 3
| 3
| 26
| 61.52
|
CCC1=C(NS(N)(=O)=O)C(O)=CN1
|
CCc1[nH]cc(O)c1NS(N)(=O)=O
| false
|
CCC1CCC(C)C1CC(C)(C)C
|
c1cc[nH]c1
| 205.239
| 48.5654
| -0.1019
| 3
| 4
| 24
| 108.21
|
OC1=C2CNNC(=N)C(=C)C2=CS1
|
C=C1C(=N)NNCc2c1csc2O
| false
|
CC1CCCC2C(C)CCC2C1C
|
C=C1C(=N)NNCc2cscc21
| 195.247
| 52.7199
| 1.05197
| 4
| 4
| 22
| 68.14
|
CC(C)N1CC=CC2=C1SNC2=O
|
CC(C)N1CC=Cc2c1s[nH]c2=O
| false
|
CC(C)C1CCCC2C(C)CCC12
|
O=c1[nH]sc2c1C=CCN2
| 196.275
| 56.4557
| 1.678
| 3
| 1
| 25
| 36.1
|
C=C(C1CCCN1)C1=NC(=N)NS1
|
C=C(c1nc(=N)[nH]s1)C1CCCN1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C=C(c1nc(=N)[nH]s1)C1CCCN1
| 196.279
| 52.3781
| 0.71587
| 4
| 3
| 25
| 64.56
|
CC(=O)CC(O)(C#C)S(=O)(=O)C#N
|
C#CC(O)(CC(C)=O)S(=O)(=O)C#N
| false
|
CCC(C)(C)C(C)(CC)CC(C)C
| 201.203
| 43.6136
| -0.81682
| 5
| 1
| 20
| 95.23
|
|
O=S1(=O)CCCC23COC12C=CC3
|
O=S1(=O)CCCC23CC=CC21OC3
| false
|
CC1(C)CCCC23CCCC12CC3
|
O=S1(=O)CCCC23CC=CC21OC3
| 200.259
| 47.8938
| 0.8678
| 3
| 0
| 25
| 43.37
|
O=C1NC(=O)C2=NSC=C2C2CN12
|
O=C1NC(=O)N2CC2c2csnc21
| false
|
CC1CC(C)C2CC2C2CCCC12
|
O=C1NC(=O)N2CC2c2csnc21
| 195.203
| 44.4232
| 0.3632
| 4
| 1
| 18
| 62.07
|
NC1=NC2=C(CS2(=O)=O)C(=O)C=C1
|
Nc1ccc(=O)c2c(n1)S(=O)(=O)C2
| false
|
CC1CCC(C)C2CC(C)(C)C2C1
|
O=c1cccnc2c1CS2(=O)=O
| 198.203
| 45.8092
| -0.6887
| 5
| 1
| 19
| 90.12
|
CCC12CN(C1)C1=C(SN=C1)C2=C
|
C=C1c2sncc2N2CC1(CC)C2
| false
|
CCC12CC(C1)C1CCCC1C2C
|
C=C1c2sncc2N2CC1C2
| 192.287
| 56.085
| 2.3863
| 3
| 0
| 25
| 16.13
|
C=CCCC1OC(CC#N)S1(=O)=O
|
C=CCCC1OC(CC#N)S1(=O)=O
| true
|
CCCCC1CC(CCC)C1(C)C
|
O=S1(=O)COC1
| 201.247
| 47.2418
| 0.96348
| 4
| 0
| 24
| 67.16
|
CN1CCC(CN)C2=CSC(C)=C12
|
Cc1scc2c1N(C)CCC2CN
| false
|
CCC1CCC(C)C2C(C)CCC12
|
c1scc2c1CCCN2
| 196.319
| 58.7384
| 1.93872
| 3
| 1
| 29
| 29.26
|
CN1NC(=S)NC(=C)CC1(C)CO
|
C=C1CC(C)(CO)N(C)NC(=S)N1
| false
|
CCC1(C)CC(C)CC(C)CC1C
|
C=C1CCNNC(=S)N1
| 201.295
| 55.8802
| -0.0343
| 3
| 3
| 28
| 47.53
|
CC=CN1SC(=O)N2CC(=N)N=C12
|
CC=CN1SC(=O)N2CC(=N)N=C12
| true
|
CCCC1CC(C)C2CC(C)CC12
|
N=C1CN2C(=O)SNC2=N1
| 196.235
| 51.5077
| 1.25267
| 4
| 1
| 21
| 59.76
|
O=S1(=O)C=NNC2CC12C#CC#C
|
C#CC#CC12CC1NN=CS2(=O)=O
| false
|
CCCCC12CC1CCCC2(C)C
|
O=S1(=O)C=NNC2CC21
| 194.215
| 48.2925
| -0.9046
| 4
| 1
| 19
| 58.53
|
CC(N)C1C(=C)CC2=C1C(C)=NS2
|
C=C1Cc2snc(C)c2C1C(C)N
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
C=C1Cc2cnsc2C1
| 194.303
| 56.0854
| 1.99462
| 3
| 1
| 27
| 38.91
|
S=C1NOCCN1C1COC=CC1
|
S=C1NOCCN1C1CC=COC1
| false
|
CC1CCCCC1C1CCCCC1
|
S=C1NOCCN1C1CC=COC1
| 200.263
| 51.8887
| 0.4107
| 3
| 1
| 25
| 33.73
|
CN1C2=C(CC(=O)N2)C2=C1N=CS2
|
Cn1c2c(c3scnc31)CC(=O)N2
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
O=C1Cc2c([nH]c3ncsc23)N1
| 193.231
| 50.9247
| 1.1294
| 4
| 1
| 20
| 46.92
|
NC=C(CC1CN(C1)C(N)=S)C#N
|
N#CC(=CN)CC1CN(C(N)=S)C1
| false
|
CCC(CC)CC1CC(C(C)C)C1
|
C1CNC1
| 196.279
| 54.3488
| -0.08192
| 3
| 2
| 25
| 79.07
|
CC1CC(O)C2CCOS(=O)(=O)C12
|
CC1CC(O)C2CCOS(=O)(=O)C12
| true
|
CC1CC(C)C2C1CCCC2(C)C
|
O=S1(=O)OCCC2CCCC21
| 206.263
| 46.5546
| 0.122
| 4
| 1
| 27
| 63.6
|
CC=CCN(N=CC)C(=S)NC=C
|
C=CNC(=S)N(CC=CC)N=CC
| false
|
CCCCC(CCC)C(C)CCC
| 197.307
| 61.6167
| 1.8882
| 2
| 1
| 28
| 27.63
|
|
CC=CC(C)S(=O)(=O)C(=O)N(C)C
|
CC=CC(C)S(=O)(=O)C(=O)N(C)C
| true
|
CCCC(C)C(C)(C)C(C)C(C)C
| 205.279
| 52.2788
| 1.0474
| 3
| 0
| 28
| 54.45
|
|
CCC1=C(O)C(OCC2CC2)=NS1
|
CCc1snc(OCC2CC2)c1O
| false
|
CCC1CCC(CCC2CC2)C1C
|
c1cc(OCC2CC2)ns1
| 199.275
| 51.3758
| 2.1999
| 4
| 1
| 26
| 42.35
|
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