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(C)OC(CN)C2=NSC(O)=C12
|
CC1(C)OC(CN)c2nsc(O)c21
| false
|
CCC1CC(C)(C)C2C(C)CCC12
|
c1snc2c1COC2
| 200.263
| 49.6852
| 1.1138
| 5
| 2
| 25
| 68.37
|
CNC12CC(N(OC1)C(N)=S)C2=O
|
CNC12CON(C(N)=S)C(C1)C2=O
| false
|
CCC12CCC(C(C)C)C(C1)C2C
|
O=C1C2CONC1C2
| 201.251
| 49.7791
| -1.2232
| 4
| 2
| 24
| 67.59
|
C#CC1OC=NNCC2=C1C=NS2
|
C#CC1OC=NNCc2sncc21
| false
|
CCC1CCCCCC2CCCC12
|
C1=NNCc2sncc2CO1
| 193.231
| 50.1047
| 0.8805
| 5
| 1
| 20
| 46.51
|
CCC1=C(SN=N1)C(N)COC=C
|
C=COCC(N)c1snnc1CC
| false
|
CCCCC(C)C1CCCC1CC
|
c1csnn1
| 199.279
| 52.3644
| 1.2604
| 5
| 1
| 26
| 61.03
|
CC#CCOC=C1NC(=S)NC1C
|
CC#CCOC=C1NC(=S)NC1C
| true
|
CCCCCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 196.275
| 55.8164
| 0.7339
| 2
| 2
| 25
| 33.29
|
CCC=CN1CC2C(C)N2S1(=O)=O
|
CCC=CN1CC2C(C)N2S1(=O)=O
| true
|
CCCCC1CC2C(C)C2C1(C)C
|
O=S1(=O)NCC2CN21
| 202.279
| 50.1458
| 0.5432
| 2
| 0
| 27
| 40.39
|
CCC1C(CN)CNN1C(=S)NC
|
CCC1C(CN)CNN1C(=S)NC
| true
|
CCC(C)C1CCC(CC)C1CC
|
C1CNNC1
| 202.327
| 58.1228
| -0.3356
| 3
| 3
| 31
| 53.32
|
ON=CNCCCC1=CNSC1=O
|
O=c1s[nH]cc1CCCNC=NO
| false
|
CCCCCCCC1CCCC1C
|
O=c1cc[nH]s1
| 201.251
| 51.5419
| 0.3761
| 4
| 3
| 24
| 77.48
|
CC1C=CS(=O)(=O)CC=CC2CN12
|
CC1C=CS(=O)(=O)CC=CC2CN12
| true
|
CC1CCC(C)(C)CCCC2CC12
|
O=S1(=O)C=CCN2CC2C=CC1
| 199.275
| 52.0228
| 0.5574
| 3
| 0
| 26
| 37.15
|
CNCC1ON(C2C(O)C12)C(N)=S
|
CNCC1ON(C(N)=S)C2C(O)C12
| false
|
CCCC1CC(C(C)C)C2C(C)C12
|
C1ONC2CC12
| 203.267
| 50.7089
| -1.5755
| 4
| 3
| 26
| 70.75
|
CC1=COS(=O)(=O)C2(CC2)C(=O)N1
|
CC1=COS(=O)(=O)C2(CC2)C(=O)N1
| true
|
CC1CCC(C)(C)C2(CC2)C(C)C1
|
O=C1NC=COS(=O)(=O)C12CC2
| 203.219
| 43.8695
| -0.1435
| 4
| 1
| 22
| 72.47
|
C=CC1C=CCN1CC1=CC=NS1
|
C=CC1C=CCN1Cc1ccns1
| false
|
CCC1CCCC1CC1CCCC1
|
C1=CCN(Cc2ccns2)C1
| 192.287
| 55.649
| 2.0695
| 3
| 0
| 25
| 16.13
|
OC1CCC2(CC12)N1SC=CC1=N
|
N=c1ccsn1C12CCC(O)C1C2
| false
|
CC1CCCC1C12CCC(C)C1C2
|
N=c1ccsn1C12CCCC1C2
| 196.275
| 49.4855
| 0.89897
| 4
| 2
| 25
| 49.01
|
NC(C=C)C#CC1=C2NCC2=NS1
|
C=CC(N)C#Cc1snc2c1NC2
| false
|
CCC(C)CCC1CCC2CCC12
|
c1snc2c1NC2
| 191.259
| 54.4911
| 0.9334
| 4
| 2
| 22
| 50.94
|
OC1=CC2=C(COCON2C=N)S1
|
N=CN1OCOCc2sc(O)cc21
| false
|
CCC1CCCCC2CC(C)CC12
|
c1cc2c(s1)COCON2
| 200.219
| 47.9875
| 1.28647
| 5
| 2
| 21
| 65.78
|
CNC1=C(Cl)C=NC(=O)N1N1CC1
|
CNc1c(Cl)cnc(=O)n1N1CC1
| false
|
CCC1C(C)CCC(C)C1C1CC1
|
O=c1ncccn1N1CC1
| 200.629
| 51.0047
| -0.11
| 5
| 1
| 22
| 49.93
|
CN1N(C=CC=O)C(=O)CS1(=O)=O
|
CN1N(C=CC=O)C(=O)CS1(=O)=O
| true
|
CCCCC1C(C)CC(C)(C)C1C
|
O=C1CS(=O)(=O)NN1
| 204.207
| 43.5998
| -1.2822
| 4
| 0
| 21
| 74.76
|
C=CC1CCNN=C1C1=CSN=N1
|
C=CC1CCNN=C1c1csnn1
| false
|
CCC1CCCCC1C1CCCC1
|
c1snnc1C1=NNCCC1
| 194.263
| 52.7527
| 1.0377
| 5
| 1
| 23
| 50.17
|
CC1=NN=CC2OC2C2=CSC1=C2
|
CC1=NN=CC2OC2c2csc1c2
| false
|
CC1CCCC2CC2C2CCC1C2
|
C1=NN=CC2OC2c2csc1c2
| 192.243
| 52.636
| 1.9964
| 4
| 0
| 21
| 37.25
|
CC(C)N(C)C(=S)N(N)C(=O)CO
|
CC(C)N(C)C(=S)N(N)C(=O)CO
| true
|
CCC(C)C(C)C(C)C(C)C(C)C
| 205.283
| 53.6162
| -0.6939
| 4
| 2
| 28
| 69.8
|
|
NC1(CNCC=C1)C1=COC(=O)S1
|
NC1(c2coc(=O)s2)C=CCNC1
| false
|
CC1CCC(C2(C)CCCCC2)C1
|
O=c1occ(C2C=CCNC2)s1
| 198.247
| 50.7301
| 0.0147
| 5
| 2
| 23
| 68.26
|
COC1CC1C1CC=CNS1(=O)=O
|
COC1CC1C1CC=CNS1(=O)=O
| true
|
CCC1CC1C1CCCCC1(C)C
|
O=S1(=O)NC=CCC1C1CC1
| 203.263
| 48.5045
| 0.2267
| 3
| 1
| 26
| 55.4
|
OCCCS(=O)(=O)CC1CN1C=O
|
O=CN1CC1CS(=O)(=O)CCCO
| false
|
CCCCC(C)(C)CC1CC1CC
|
C1CN1
| 207.251
| 46.9146
| -1.3758
| 4
| 1
| 26
| 74.45
|
CC12COC3C4C(O1)C4S(=O)(=O)C23
|
CC12COC3C4C(O1)C4S(=O)(=O)C32
| false
|
CC12CCC3C4C(C1)C4C(C)(C)C32
|
O=S1(=O)C2C3COC2C2C(O3)C21
| 202.231
| 43.0038
| -0.6619
| 4
| 0
| 23
| 52.6
|
CC1=C2OC(N)=C(C=C)C2=C(O)S1
|
C=Cc1c(N)oc2c(C)sc(O)c12
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
c1cc2cscc2o1
| 195.243
| 54.9962
| 2.73352
| 4
| 2
| 22
| 59.39
|
CC1=CC2COC(OC1=C)S2(=O)=O
|
C=C1OC2OCC(C=C1C)S2(=O)=O
| false
|
CC1CC2CCC(CC1C)C2(C)C
|
C=C1C=CC2COC(O1)S2(=O)=O
| 202.231
| 46.4298
| 0.5738
| 4
| 0
| 23
| 52.6
|
CC(C)S(=O)(=O)OC1CCC(=O)C1
|
CC(C)S(=O)(=O)OC1CCC(=O)C1
| true
|
CC1CCC(CC(C)(C)C(C)C)C1
|
O=C1CCCC1
| 206.263
| 47.7868
| 0.8628
| 4
| 0
| 27
| 60.44
|
CC1OCC(=CNC(=S)NN)C=C1
|
CC1C=CC(=CNC(=S)NN)CO1
| false
|
CCC(C)CCC1CCC(C)CC1
|
C=C1C=CCOC1
| 199.279
| 55.6938
| 0.183
| 3
| 3
| 26
| 59.31
|
O=S(=O)(CCC#N)C12CC(C1)OC2
|
N#CCCS(=O)(=O)C12COC(C1)C2
| false
|
CCCCC(C)(C)C12CCC(C1)C2
|
C1OC2CC1C2
| 201.247
| 45.7218
| 0.24628
| 4
| 0
| 24
| 67.16
|
C1CN1C1=NSC2=C1C=COCO2
|
C1=Cc2c(N3CC3)nsc2OCO1
| false
|
C1CCC2CCC(C3CC3)C2CC1
|
C1=Cc2c(N3CC3)nsc2OCO1
| 196.231
| 49.941
| 1.3003
| 5
| 0
| 21
| 34.36
|
OCC1=C(Cl)C(Cl)=C2N1C=NC2=O
|
O=C1N=Cn2c(CO)c(Cl)c(Cl)c21
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
O=C1N=Cn2cccc21
| 219.027
| 48.5953
| 1.3174
| 3
| 1
| 17
| 54.59
|
CC1CCON=C2OC(CO1)=CS2
|
CC1CCON=C2OC(=CS2)CO1
| false
|
CC1CCCCC2CCC(CC1)C2
|
C1=C2COCCCON=C(O2)S1
| 201.247
| 50.177
| 1.6876
| 5
| 0
| 24
| 40.05
|
CC(=C)N1C=C2NC(=N)SN2C1=O
|
C=C(C)n1cc2[nH]c(=N)sn2c1=O
| false
|
CC1CC2CC(C(C)C)C(C)C2C1
|
N=c1[nH]c2c[nH]c(=O)n2s1
| 196.235
| 50.7434
| 0.46067
| 5
| 2
| 21
| 66.05
|
CC12C3N1CCCC2C(O)S3(=O)=O
|
CC12C3CCCN1C2S(=O)(=O)C3O
| false
|
CC1C2CCCC3C(C1(C)C)C23C
|
O=S1(=O)CC2CCCN3C2C31
| 203.263
| 46.5496
| -0.4564
| 4
| 1
| 26
| 57.38
|
NCC(N)C1=C(O)C(=NS1)C1CC1
|
NCC(N)c1snc(C2CC2)c1O
| false
|
CCC(C)C1CCC(C2CC2)C1C
|
c1cc(C2CC2)ns1
| 199.279
| 51.7366
| 0.6846
| 5
| 3
| 26
| 85.16
|
CC(O)C1=CN(CC=NO)C=C1Cl
|
CC(O)c1cn(CC=NO)cc1Cl
| false
|
CCCCC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 202.641
| 50.3543
| 1.6548
| 4
| 2
| 24
| 57.75
|
CC1=CCC2CS(=O)(=O)CCC1O2
|
CC1=CCC2CS(=O)(=O)CCC1O2
| true
|
CC1CCC2CC1CCC(C)(C)C2
|
O=S1(=O)CCC2C=CCC(C1)O2
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 43.37
|
CC(O)C(=C)C1=CC(C#N)=C(C)S1
|
C=C(c1cc(C#N)c(C)s1)C(C)O
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
c1ccsc1
| 193.271
| 54.4858
| 2.3222
| 3
| 1
| 24
| 44.02
|
OC1=C2OCC3=C(SC=C3)N2C=N1
|
Oc1ncn2c1OCc1ccsc1-2
| false
|
CC1CCC2C1CCC1CCCC12
|
c1cc2c(s1)-n1cncc1OC2
| 194.215
| 47.4378
| 1.5318
| 5
| 1
| 19
| 47.28
|
ON=CCN(N1CC1)S(=O)(=O)C=O
|
O=CS(=O)(=O)N(CC=NO)N1CC1
| false
|
CCCCC(C1CC1)C(C)(C)CC
|
C1CN1
| 207.211
| 44.2278
| -1.501
| 6
| 1
| 22
| 90.05
|
CC1NC(=S)NC=CC(=C)C1(C)N
|
C=C1C=CNC(=S)NC(C)C1(C)N
| false
|
CC1CCCC(C)C(C)(C)C(C)C1
|
C=C1C=CNC(=S)NCC1
| 197.307
| 59.2038
| 0.6399
| 2
| 3
| 28
| 50.08
|
O=COC1CC2NC(=S)NC12C#N
|
N#CC12NC(=S)NC1CC2OC=O
| false
|
CCCC1CC2CC(C)CC12CC
|
S=C1NC2CCC2N1
| 197.219
| 46.5554
| -0.95962
| 4
| 2
| 20
| 74.15
|
NC1CNCC2=C1S(=O)(=O)NOC2
|
NC1CNCC2=C1S(=O)(=O)NOC2
| true
|
CC1CCCC2CCCC(C)(C)C12
|
O=S1(=O)NOCC2=C1CCNC2
| 205.239
| 45.8786
| -1.9644
| 5
| 3
| 24
| 93.45
|
CC(CN(C)N=C)CS(=O)(=O)C=C
|
C=CS(=O)(=O)CC(C)CN(C)N=C
| false
|
CCC(C)CC(C)CC(C)(C)CC
| 204.295
| 55.3268
| 0.7282
| 4
| 0
| 29
| 49.74
|
|
CN=C1NC2=C(C3OC13)C(=O)SN2
|
CN=C1Nc2[nH]sc(=O)c2C2OC12
| false
|
CCC1CC2CCC(C)C2C2CC12
|
N=C1Nc2[nH]sc(=O)c2C2OC12
| 197.219
| 49.5354
| 0.3301
| 4
| 2
| 20
| 69.78
|
NC1(CC2NC2C(O)C1)S(O)(=O)=O
|
NC1(S(=O)(=O)O)CC(O)C2NC2C1
| false
|
CC1CC(C)(C(C)(C)C)CC2CC12
|
C1CCC2NC2C1
| 208.239
| 44.4195
| -1.9757
| 5
| 4
| 25
| 122.56
|
CCC1=C2N=CS(=O)(=O)N2C(=N)O1
|
CCc1oc(=N)n2c1N=CS2(=O)=O
| false
|
CCC1CC(C)C2C1CCC2(C)C
|
N=c1occ2n1S(=O)(=O)C=N2
| 201.207
| 44.4005
| -0.02573
| 6
| 1
| 20
| 88.42
|
CN1C=C(Cl)C2=C1CCC(O)C=C2
|
Cn1cc(Cl)c2c1CCC(O)C=C2
| false
|
CC1CCC2C(C)CC(C)C2CC1
|
C1=Cc2cc[nH]c2CCC1
| 197.665
| 53.7848
| 1.9988
| 2
| 1
| 25
| 25.16
|
CC(=O)C1=C(CC#C)S(=O)(=O)CC1
|
C#CCC1=C(C(C)=O)CCS1(=O)=O
| false
|
CCCC1C(C(C)C)CCC1(C)C
|
O=S1(=O)C=CCC1
| 198.243
| 49.5608
| 0.6713
| 3
| 0
| 23
| 51.21
|
CC(=C)C1C2CC(O2)C2=C1SN=C2
|
C=C(C)C1c2sncc2C2CC1O2
| false
|
CC(C)C1C2CC(C2)C2CCCC21
|
c1nsc2c1C1CC(C2)O1
| 193.271
| 51.9
| 2.6464
| 3
| 0
| 24
| 22.12
|
COC(=O)C(N=CN)C1=CSN=C1
|
COC(=O)C(N=CN)c1cnsc1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 199.235
| 49.5504
| 0.3442
| 5
| 1
| 22
| 77.57
|
O=C1C=CCC1NCS(=O)(=O)C#C
|
C#CS(=O)(=O)CNC1CC=CC1=O
| false
|
CCC(C)(C)CCC1CCCC1C
|
O=C1C=CCC1
| 199.231
| 48.3075
| -0.5634
| 4
| 1
| 22
| 63.24
|
CC1=CN2SC(N)=C(CC#C)C2=N1
|
C#CCc1c(N)sn2cc(C)nc12
| false
|
CCCC1C(C)CC2CC(C)CC21
|
c1cn2sccc2n1
| 191.259
| 54.7554
| 1.46212
| 4
| 1
| 22
| 43.32
|
NC1=CC(=NN2CCC2)N(S1)C=C
|
C=Cn1sc(N)cc1=NN1CCC1
| false
|
CCC1CC(C)CC1CC1CCC1
|
c1cc(=NN2CCC2)[nH]s1
| 196.279
| 54.8614
| 0.7537
| 5
| 1
| 25
| 46.55
|
CC12CC1(NN=CCS2(=O)=O)C=O
|
CC12CC1(C=O)NN=CCS2(=O)=O
| false
|
CCC12CCCCC(C)(C)C1(C)C2
|
O=S1(=O)CC=NNC2CC21
| 202.235
| 47.2315
| -0.9097
| 5
| 1
| 23
| 75.6
|
CC1OCC2OC22C1NNS2(=O)=O
|
CC1OCC2OC23C1NNS3(=O)=O
| false
|
CC1CCC2CC23C1CCC3(C)C
|
O=S1(=O)NNC2COCC3OC231
| 206.223
| 41.9972
| -1.6936
| 5
| 2
| 23
| 79.96
|
CC1(CCC1O)S(=O)(=O)CCC#C
|
C#CCCS(=O)(=O)C1(C)CCC1O
| false
|
CCCCC(C)(C)C1(C)CCC1C
|
C1CCC1
| 202.275
| 50.8826
| 0.3379
| 3
| 1
| 27
| 54.37
|
CCC#CCN(C)NC(=S)NC=N
|
CCC#CCN(C)NC(=S)NC=N
| true
|
CCCCCC(C)CC(C)CCC
| 198.295
| 58.3501
| 0.31777
| 3
| 3
| 27
| 51.15
|
|
CN(CC1=NN=NS1)C1CC=CC1
|
CN(Cc1nnns1)C1CC=CC1
| false
|
CC(CC1CCCC1)C1CCCC1
|
C1=CCC(NCc2nnns2)C1
| 196.279
| 51.333
| 1.0835
| 5
| 0
| 25
| 41.91
|
COC1=NC=C(C=C1Cl)C(C)=CC
|
CC=C(C)c1cnc(OC)c(Cl)c1
| false
|
CCC(C)C1CCC(CC)C(C)C1
|
c1ccncc1
| 197.665
| 55.124
| 3.1668
| 2
| 0
| 25
| 22.12
|
CC(C)N=CN1C(=S)NC(=C)C1=C
|
C=c1[nH]c(=S)n(C=NC(C)C)c1=C
| false
|
CC(C)CCC1C(C)CC(C)C1C
|
C=c1[nH]c(=S)[nH]c1=C
| 195.291
| 58.9367
| 0.65109
| 3
| 1
| 26
| 33.08
|
NC1=CNC2=C1C1=C(O2)C(N)=NS1
|
Nc1nsc2c1oc1[nH]cc(N)c12
| false
|
CC1CCC2C1CC1CCC(C)C12
|
c1cc2c([nH]1)oc1cnsc12
| 194.219
| 52.5675
| 1.535
| 5
| 3
| 19
| 93.86
|
COCC1=NSN2C3CCC3N=C12
|
COCC1=NSN2C1=NC1CCC12
| false
|
CCCC1CCC2C3CCC3CC12
|
C1=NSN2C1=NC1CCC12
| 197.263
| 52.986
| 0.8957
| 5
| 0
| 24
| 37.19
|
CCOC(=C)N(C=N)C1=CSN=N1
|
C=C(OCC)N(C=N)c1csnn1
| false
|
CCCC(C)C(CC)C1CCCC1
|
c1csnn1
| 198.251
| 51.9377
| 1.45927
| 5
| 1
| 23
| 62.1
|
CN(C(=C)C=CC#C)C(=S)NC=O
|
C#CC=CC(=C)N(C)C(=S)NC=O
| false
|
CCCCC(C)C(C)C(C)CCC
| 194.259
| 56.6737
| 0.6522
| 2
| 1
| 23
| 32.34
|
|
C=CS(=O)(=O)C1OC2=NOCC2=C1
|
C=CS(=O)(=O)C1C=C2CON=C2O1
| false
|
CCC(C)(C)C1CC2CCCC2C1
|
C1=C2CON=C2OC1
| 201.203
| 45.4598
| 0.1711
| 5
| 0
| 20
| 64.96
|
CC1CCC(NS(C)(=O)=O)C1C#N
|
CC1CCC(NS(C)(=O)=O)C1C#N
| true
|
CCC1C(C)CCC1CC(C)(C)C
|
C1CCCC1
| 202.279
| 49.2685
| 0.47388
| 3
| 1
| 27
| 69.96
|
CCC1=NN=C(C1)C1=CN=C(C)S1
|
CCC1=NN=C(c2cnc(C)s2)C1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
C1=NN=C(c2cncs2)C1
| 193.275
| 55.731
| 2.41032
| 4
| 0
| 24
| 37.61
|
OCC#CC#CCC1=C(O)SN=C1
|
OCC#CC#CCc1cnsc1O
| false
|
CCCCCCCC1CCCC1C
|
c1cnsc1
| 193.227
| 50.1206
| 0.3903
| 4
| 2
| 20
| 53.35
|
CNC(=O)CC1=NC=C(S1)C=NN
|
CNC(=O)Cc1ncc(C=NN)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1cscn1
| 198.251
| 51.6661
| -0.2758
| 5
| 2
| 23
| 80.37
|
NC(CC12CC1CNS2(=O)=O)C#C
|
C#CC(N)CC12CC1CNS2(=O)=O
| false
|
CCC(C)CC12CC1CCC2(C)C
|
O=S1(=O)NCC2CC21
| 200.263
| 49.1859
| -0.9713
| 3
| 2
| 25
| 72.19
|
CC1=C2C(=CS1)C(N)C1=C2C=CS1
|
Cc1scc2c1-c1ccsc1C2N
| false
|
CC1CCC2C(C)C3CCCC3C12
|
c1cc2c(s1)Cc1cscc1-2
| 207.323
| 58.3994
| 3.14652
| 3
| 1
| 22
| 26.02
|
CC1(N)CCC1N1SC(=O)C(O)=C1
|
CC1(N)CCC1n1cc(O)c(=O)s1
| false
|
CC1CC(C2CCC2(C)C)CC1C
|
O=c1ccn(C2CCC2)s1
| 200.263
| 51.1072
| 0.6677
| 5
| 2
| 25
| 68.25
|
CCC1=NN=CC1C1=CC=C(O)S1
|
CCC1=NN=CC1c1ccc(O)s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C1=NN=CC1c1cccs1
| 194.259
| 54.9428
| 2.3877
| 4
| 1
| 23
| 44.95
|
CC12CC1C(C(=O)C2O)S(C)(=O)=O
|
CC12CC1C(S(C)(=O)=O)C(=O)C2O
| false
|
CC1C(C(C)(C)C)C2CC2(C)C1C
|
O=C1CC2CC2C1
| 204.247
| 45.8596
| -0.6306
| 4
| 1
| 25
| 71.44
|
CON=C(C)N(C)C1COS1(=O)=O
|
CON=C(C)N(C)C1COS1(=O)=O
| true
|
CCCC(C)C(C)C1CCC1(C)C
|
O=S1(=O)CCO1
| 208.239
| 46.5408
| -0.4159
| 5
| 0
| 25
| 68.2
|
CC1=C2N(N)C(=O)N=C(C)C2=NS1
|
Cc1nc(=O)n(N)c2c(C)snc12
| false
|
CC1CC(C)C2CCC(C)C2C1C
|
O=c1ncc2nscc2[nH]1
| 196.235
| 51.2994
| 0.18364
| 6
| 1
| 21
| 73.8
|
CC1=C2CS(=O)(=O)NCC2=C(O)N1
|
Cc1[nH]c(O)c2c1CS(=O)(=O)NC2
| false
|
CC1CC(C)C2CC(C)(C)CCC12
|
O=S1(=O)Cc2c[nH]cc2CN1
| 202.235
| 46.658
| -0.03828
| 3
| 3
| 23
| 82.19
|
NNS(=O)(=O)C1OC=CC2CNC12
|
NNS(=O)(=O)C1OC=CC2CNC21
| false
|
CCC(C)(C)C1CCCC2CCC21
|
C1=CC2CNC2CO1
| 205.239
| 45.5366
| -1.7625
| 5
| 3
| 24
| 93.45
|
CCC1CC1C1=C(CN)C(=O)SN1
|
CCC1CC1c1[nH]sc(=O)c1CN
| false
|
CCC1CC1C1CCC(C)C1CC
|
O=c1cc(C2CC2)[nH]s1
| 198.291
| 53.9701
| 1.4086
| 3
| 2
| 27
| 58.88
|
CC1NN=C2C1CS(=O)(=O)CC2=O
|
CC1NN=C2C(=O)CS(=O)(=O)CC21
| false
|
CC1CC(C)(C)CC2C(C)CCC12
|
O=C1CS(=O)(=O)CC2CNN=C12
| 202.235
| 47.1835
| -1.0522
| 5
| 1
| 23
| 75.6
|
NC1CCC2=NSC=C2C1CC=C
|
C=CCC1c2csnc2CCC1N
| false
|
CCCC1C(C)CCC2CCCC21
|
c1snc2c1CCCC2
| 194.303
| 55.9654
| 2.0763
| 3
| 1
| 27
| 38.91
|
CC(C1=CN=NS1)C1(C)CCN1C
|
CC(c1cnns1)C1(C)CCN1C
| false
|
CC1CCC1(C)C(C)C1CCCC1
|
c1nnsc1CC1CCN1
| 197.307
| 53.976
| 1.7358
| 4
| 0
| 28
| 29.02
|
O=S1(=O)CN2C=CC(C=CC#N)=C12
|
N#CC=Cc1ccn2c1S(=O)(=O)C2
| false
|
CCCCC1CCC2CC(C)(C)C12
|
O=S1(=O)Cn2cccc21
| 194.215
| 46.2648
| 0.76968
| 4
| 0
| 19
| 62.86
|
CCC(O)=C1NOC2=CSC1=C2O
|
CCC(O)=C1NOc2csc1c2O
| false
|
CCC(C)C1CCC2CCC1C2C
|
C=C1NOc2csc1c2
| 199.231
| 49.5873
| 1.9873
| 5
| 3
| 22
| 61.72
|
CNC(=S)NC1(CC=C)COC1=O
|
C=CCC1(NC(=S)NC)COC1=O
| false
|
CCCC1(CC(C)CC)CCC1C
|
O=C1CCO1
| 200.263
| 53.2974
| -0.048
| 3
| 2
| 25
| 50.36
|
NS(=O)(=O)C1(O)C2CCC1CNC2
|
NS(=O)(=O)C1(O)C2CCC1CNC2
| true
|
CC(C)(C)C1(C)C2CCCC1CC2
|
C1CC2CNCC1C2
| 206.267
| 47.1407
| -1.4071
| 4
| 3
| 27
| 92.42
|
ONC(=S)N(O)C1(CC1)C(O)C=C
|
C=CC(O)C1(N(O)C(=S)NO)CC1
| false
|
CCC(C)C(C)C1(C(C)CC)CC1
|
C1CC1
| 204.251
| 49.3145
| 0.0208
| 4
| 4
| 25
| 75.96
|
OS(=O)(=O)N1C=CC(=N1)C1COC1
|
O=S(=O)(O)n1ccc(C2COC2)n1
| false
|
CC(C)(C)C1CCC(C2CCC2)C1
|
c1cc(C2COC2)n[nH]1
| 204.207
| 42.7336
| -0.3522
| 5
| 1
| 21
| 81.42
|
CC12CCN3CC(CC3S1(=O)=O)N2
|
CC12CCN3CC(CC3S1(=O)=O)N2
| true
|
CC12CCC3CC(CC3C1(C)C)C2
|
O=S1(=O)C2CCN3CC(CC31)N2
| 202.279
| 48.8435
| -0.4753
| 4
| 1
| 27
| 49.41
|
CC1=CC=CNNC2=C1OC=C2Cl
|
Cc1ccc[nH][nH]c2c(Cl)coc12
| false
|
CC1CCC2C(C)CCCCCC12
|
c1ccc2occc2[nH][nH]c1
| 196.637
| 52.2904
| 3.17522
| 1
| 2
| 22
| 44.72
|
CNC1CS(=O)(=O)CC(C)(C)C1O
|
CNC1CS(=O)(=O)CC(C)(C)C1O
| true
|
CCC1CC(C)(C)CC(C)(C)C1C
|
O=S1(=O)CCCCC1
| 207.295
| 51.2893
| -0.6101
| 4
| 2
| 30
| 66.4
|
CCOC=NNC1=CC(O)=C(C)S1
|
CCOC=NNc1cc(O)c(C)s1
| false
|
CCCCCCC1CC(C)C(C)C1
|
c1ccsc1
| 200.263
| 54.4615
| 2.15382
| 5
| 2
| 25
| 53.85
|
COCC(C)CC1CC1S(O)(=O)=O
|
COCC(C)CC1CC1S(=O)(=O)O
| false
|
CCCC(C)CC1CC1C(C)(C)C
|
C1CC1
| 208.279
| 49.1006
| 0.9353
| 3
| 1
| 29
| 63.6
|
CC#CS(=O)(=O)OC1=C(N)C=CO1
|
CC#CS(=O)(=O)Oc1occc1N
| false
|
CCCC(C)(C)CC1CCCC1C
|
c1ccoc1
| 201.203
| 46.1182
| 0.5512
| 5
| 1
| 20
| 82.53
|
CC1=CC(=O)C=NNCS(=O)(=O)O1
|
CC1=CC(=O)C=NNCS(=O)(=O)O1
| true
|
CC1CCCCC(C)(C)CC(C)C1
|
O=C1C=COS(=O)(=O)CNN=C1
| 204.207
| 45.2635
| -0.6478
| 6
| 1
| 21
| 84.83
|
CC=CC1OC11CCS(=O)(=O)C1=C
|
C=C1C2(CCS1(=O)=O)OC2C=CC
| false
|
CCCC1CC12CCC(C)(C)C2C
|
C=C1C2(CCS1(=O)=O)CO2
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 46.67
|
C=CC1COC2COC(C2)S1(=O)=O
|
C=CC1COC2COC(C2)S1(=O)=O
| true
|
CCC1CCC2CCC(C2)C1(C)C
|
O=S1(=O)CCOC2COC1C2
| 204.247
| 47.0018
| 0.101
| 4
| 0
| 25
| 52.6
|
CC1(C#C)C(CS1(=O)=O)(C#C)C#C
|
C#CC1(C#C)CS(=O)(=O)C1(C)C#C
| false
|
CCC1(CC)CC(C)(C)C1(C)CC
|
O=S1(=O)CCC1
| 192.239
| 51.1238
| 0.0595
| 2
| 0
| 21
| 34.14
|
NC1=C(Cl)C(NCC#C)=C(N1)C=C
|
C#CCNc1c(C=C)[nH]c(N)c1Cl
| false
|
CCCCC1C(CC)CC(C)C1C
|
c1cc[nH]c1
| 195.653
| 57.6288
| 1.9384
| 2
| 3
| 23
| 53.84
|
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