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(C)N(C=N1)C(N)=S
|
Cc1ncn(C(N)=S)c1C
| false |
CC(C)C1CCC(C)C1C
|
c1c[nH]cn1
| 155.226 | 43.8844 | 0.59164 | 3 | 1 | 19 | 43.84 |
O=CN1C=CC2=C1N=CS2
|
O=Cn1ccc2scnc21
| false |
CCC1CCC2CCCC12
|
c1cc2scnc2[nH]1
| 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
CN(C)N=CS(=O)(=O)C#C
|
C#CS(=O)(=O)C=NN(C)C
| false |
CCC(C)(C)CCC(C)C
| 160.198 | 39.9318 | -0.5032 | 4 | 0 | 18 | 49.74 |
|
CN1CC(CC=C)NC1=S
|
C=CCC1CN(C)C(=S)N1
| false |
CCCC1CC(C)C(C)C1
|
S=C1NCCN1
| 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
NC(N)=CS(=O)(=O)CC#C
|
C#CCS(=O)(=O)C=C(N)N
| false |
CCCC(C)(C)CC(C)C
| 160.198 | 39.0776 | -1.2493 | 4 | 2 | 18 | 86.18 |
|
N#CCC=CC1=CC=CS1
|
N#CCC=Cc1cccs1
| false |
CCCCCC1CCCC1
|
c1ccsc1
| 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
O=C1SNC(NCC#C)=N1
|
C#CCNc1nc(=O)s[nH]1
| false |
CCCCC1CCC(C)C1
|
O=c1nc[nH]s1
| 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
CC(O)C(=N)NS(C)(=O)=O
|
CC(O)C(=N)NS(C)(=O)=O
| true |
CC(C)C(C)CC(C)(C)C
| 166.202 | 37.387 | -1.10633 | 4 | 3 | 20 | 90.25 |
|
C#CCCCC1=NN=CS1
|
C#CCCCc1nncs1
| false |
CCCCCC1CCCC1
|
c1nncs1
| 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
CCC1=CC(N)=CC(Cl)=C1
|
CCc1cc(N)cc(Cl)c1
| false |
CCC1CC(C)CC(C)C1
|
c1ccccc1
| 155.628 | 45.2424 | 2.4846 | 1 | 1 | 20 | 26.02 |
CNC1=CSC(=N)N1OC
|
CNc1csc(=N)n1OC
| false |
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 159.214 | 40.2144 | 0.12917 | 5 | 2 | 19 | 50.04 |
NC1=C(Cl)C(Cl)=C(O1)C=C
|
C=Cc1oc(N)c(Cl)c1Cl
| false |
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 178.018 | 43.2314 | 2.8116 | 2 | 1 | 15 | 39.16 |
C=C1CCCNNS1(=O)=O
|
C=C1CCCNNS1(=O)=O
| true |
CC1CCCCCC1(C)C
|
C=C1CCCNNS1(=O)=O
| 162.214 | 38.4322 | -0.2821 | 3 | 2 | 20 | 58.2 |
COCCC1=NC(=N)SN1
|
COCCc1nc(=N)s[nH]1
| false |
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 159.214 | 37.8994 | 0.13957 | 4 | 2 | 19 | 61.76 |
OC1C2CCC1(O)S2(=O)=O
|
O=S1(=O)C2CCC1(O)C2O
| false |
CC1C2CCC1(C)C2(C)C
|
O=S1(=O)C2CCC1C2
| 164.182 | 32.8984 | -1.3733 | 4 | 2 | 18 | 74.6 |
CC1CCC=CS(=O)(=O)O1
|
CC1CCC=CS(=O)(=O)O1
| true |
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCCCO1
| 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CN1CC(C1)C1=NSN=C1
|
CN1CC(c2cnsn2)C1
| false |
CC1CC(C2CCCC2)C1
|
c1nsnc1C1CNC1
| 155.226 | 40.147 | 0.5671 | 4 | 0 | 19 | 29.02 |
CC12OC1C(O)CS2(=O)=O
|
CC12OC1C(O)CS2(=O)=O
| true |
CC1CC(C)(C)C2(C)CC12
|
O=S1(=O)CCC2OC21
| 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
CC1(O)CC1CS(O)(=O)=O
|
CC1(O)CC1CS(=O)(=O)O
| false |
CC(C)(C)CC1CC1(C)C
|
C1CC1
| 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
OS(=O)(=O)C12CN1CCC2
|
O=S(=O)(O)C12CCCN1C2
| false |
CC(C)(C)C12CCCC1C2
|
C1CC2CN2C1
| 163.198 | 35.0866 | -0.3201 | 3 | 1 | 19 | 57.38 |
NC1CC2=NC=C(Cl)C=C12
|
NC1Cc2ncc(Cl)cc21
| false |
CC1CCC2CC(C)C2C1
|
c1cnc2c(c1)CC2
| 154.6 | 39.8794 | 1.2909 | 2 | 1 | 17 | 38.91 |
COC1=CSC2=NN=CN12
|
COc1csc2nncn12
| false |
CCC1CCC2CCCC12
|
c1cn2cnnc2s1
| 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
C=C1CCOC2=CSN=C12
|
C=C1CCOc2csnc21
| false |
CC1CCCC2CCCC12
|
C=C1CCOc2csnc21
| 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CC1=C2N(SC=C2N)N=C1
|
Cc1cnn2scc(N)c12
| false |
CC1CCC2CCC(C)C12
|
c1cc2ccsn2n1
| 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
NCCC1(CC1)NC(N)=S
|
NCCC1(NC(N)=S)CC1
| false |
CCCC1(CC(C)C)CC1
|
C1CC1
| 159.258 | 45.5575 | -0.299 | 2 | 3 | 23 | 64.07 |
C=CN=CNS(=O)(=O)C#C
|
C#CS(=O)(=O)NC=NC=C
| false |
CCCCCC(C)(C)CC
| 158.182 | 39.5775 | -0.3317 | 3 | 1 | 16 | 58.53 |
|
OC1CNS(=O)(=O)C=CC1
|
O=S1(=O)C=CCC(O)CN1
| false |
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCCN1
| 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1CCOC2=C1C=NS2
|
CC1CCOc2sncc21
| false |
CC1CCCC2CCCC12
|
c1nsc2c1CCCO2
| 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
N=C1SN=C2C(CN12)C#C
|
C#CC1Cn2c1nsc2=N
| false |
CCC1CC2C(C)CCC12
|
N=c1snc2n1CC2
| 151.194 | 37.5327 | 0.15447 | 4 | 1 | 15 | 41.67 |
CC1CCC(C)S(=O)(=O)O1
|
CC1CCC(C)S(=O)(=O)O1
| true |
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CCCCO1
| 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
CC(N)C1=C(Cl)C=C(N)O1
|
CC(N)c1oc(N)cc1Cl
| false |
CC1CC(C)C(C(C)C)C1
|
c1ccoc1
| 160.604 | 40.7328 | 1.5349 | 3 | 2 | 19 | 65.18 |
CN(NCC#N)S(C)(=O)=O
|
CN(NCC#N)S(C)(=O)=O
| true |
CCCCC(C)C(C)(C)C
| 163.202 | 36.2225 | -1.09402 | 4 | 1 | 19 | 73.2 |
|
CC(O)S(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)C(C)O
| false |
CCC(C)C(C)(C)C(C)C
| 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 |
|
CC=C(C)C1=CSC=C1C
|
CC=C(C)c1cscc1C
| false |
CCC(C)C1CCCC1C
|
c1ccsc1
| 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
O=S1(=O)C=CNCC11CO1
|
O=S1(=O)C=CNCC12CO2
| false |
CC1(C)CCCCC12CC2
|
O=S1(=O)C=CNCC12CO2
| 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 58.7 |
NC1=C(C=C)N=C(S1)C#N
|
C=Cc1nc(C#N)sc1N
| false |
CCC1CC(C)C(CC)C1
|
c1cscn1
| 151.194 | 41.3324 | 1.23998 | 4 | 1 | 15 | 62.7 |
CC1C2CS(=O)(=O)NOC12
|
CC1C2CS(=O)(=O)NOC12
| true |
CC1C2CCC(C)(C)CC12
|
O=S1(=O)CC2CC2ON1
| 163.198 | 34.4495 | -0.5145 | 3 | 1 | 19 | 55.4 |
ClC1=CN=C2N=CNC2=C1
|
Clc1cnc2nc[nH]c2c1
| false |
CC1CCC2CCCC2C1
|
c1cnc2nc[nH]c2c1
| 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
O=S1(=O)CC(C1)C1CCN1
|
O=S1(=O)CC(C2CCN2)C1
| false |
CC1(C)CC(C2CCC2)C1
|
O=S1(=O)CC(C2CCN2)C1
| 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CC(N)C1(CN1)S(O)(=O)=O
|
CC(N)C1(S(=O)(=O)O)CN1
| false |
CC(C)C1(C(C)(C)C)CC1
|
C1CN1
| 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 102.33 |
NS(=O)(=O)C=NN=CC=C
|
C=CC=NN=CS(N)(=O)=O
| false |
CCCCCCC(C)(C)C
| 161.186 | 40.2882 | -0.525 | 4 | 1 | 17 | 84.88 |
|
CC1(N)C(O)C2=NSC=C12
|
CC1(N)c2csnc2C1O
| false |
CC1C2CCCC2C1(C)C
|
c1snc2c1CC2
| 156.21 | 38.6132 | 0.364 | 4 | 2 | 18 | 59.14 |
CNC1=CN=C(S1)C(C)C
|
CNc1cnc(C(C)C)s1
| false |
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
O=S1(=O)COC(=NN1)C#C
|
C#CC1=NNS(=O)(=O)CO1
| false |
CCC1CCC(C)(C)CC1
|
O=S1(=O)COC=NN1
| 160.154 | 34.2755 | -1.1598 | 4 | 1 | 14 | 67.76 |
CC1CN2SNC(=O)C2=N1
|
CC1CN2SNC(=O)C2=N1
| true |
CC1CC2CCC(C)C2C1
|
O=C1NSN2CCN=C12
| 157.198 | 39.3367 | -0.218 | 4 | 1 | 17 | 44.7 |
CON(C)C(=S)N(C)N=C
|
C=NN(C)C(=S)N(C)OC
| false |
CCC(C)C(C)C(C)CC
| 161.23 | 44.682 | 0.3119 | 3 | 0 | 21 | 28.07 |
|
CCC1=C(N=NS1)C1CO1
|
CCc1snnc1C1CO1
| false |
CCC1CCCC1C1CC1
|
c1snnc1C1CO1
| 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 38.31 |
CC(=N)NN1C=CC(Cl)=C1
|
CC(=N)Nn1ccc(Cl)c1
| false |
CC(C)CC1CCC(C)C1
|
c1cc[nH]c1
| 157.604 | 42.2034 | 1.68217 | 2 | 2 | 18 | 40.81 |
NC(=S)N1CCCCCC1
|
NC(=S)N1CCCCCC1
| true |
CC(C)C1CCCCCC1
|
C1CCCNCC1
| 158.27 | 46.8264 | 1.106 | 1 | 1 | 24 | 29.26 |
CC(=C)N(C=N)S(N)(=O)=O
|
C=C(C)N(C=N)S(N)(=O)=O
| false |
CCC(C(C)C)C(C)(C)C
| 163.202 | 38.5439 | -0.36743 | 3 | 2 | 19 | 87.25 |
|
NC1=C(Cl)C=CC=CC1=O
|
Nc1c(Cl)ccccc1=O
| false |
CC1CCCCC(C)C1C
|
O=c1cccccc1
| 155.584 | 42.1344 | 1.2824 | 2 | 1 | 16 | 43.09 |
CC1=NSC=C1OC=NN
|
Cc1nscc1OC=NN
| false |
CCCCC1CCCC1C
|
c1cnsc1
| 157.198 | 40.1584 | 0.73232 | 5 | 1 | 17 | 60.5 |
O=C1SNC2=C1N=CC=N2
|
O=c1s[nH]c2nccnc12
| false |
CC1CCC2CCCCC12
|
O=c1s[nH]c2nccnc12
| 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC(N1CC1)S(=O)(=O)C=O
|
CC(N1CC1)S(=O)(=O)C=O
| true |
CCC(C)(C)C(C)C1CC1
|
C1CN1
| 163.198 | 36.7053 | -0.747 | 4 | 0 | 19 | 54.22 |
CCC1=C(N)C(C)=C(C)S1
|
CCc1sc(C)c(C)c1N
| false |
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 155.266 | 47.5834 | 2.50954 | 2 | 1 | 23 | 26.02 |
CC1CNC2=C(C1)SN=N2
|
CC1CNc2nnsc2C1
| false |
CC1CCC2CCCC2C1
|
C1CNc2nnsc2C1
| 155.226 | 41.2667 | 1.1422 | 4 | 1 | 19 | 37.81 |
CC(N)S(=O)(=O)OC1CC1
|
CC(N)S(=O)(=O)OC1CC1
| true |
CC(C)C(C)(C)CC1CC1
|
C1CC1
| 165.214 | 36.6762 | -0.2001 | 4 | 1 | 21 | 69.39 |
C=CS(=O)(=O)C1=NC=CO1
|
C=CS(=O)(=O)c1ncco1
| false |
CCC(C)(C)C1CCCC1
|
c1cocn1
| 159.166 | 33.8858 | 0.5918 | 4 | 0 | 15 | 60.17 |
CCC1N(CS1(=O)=O)C=O
|
CCC1N(C=O)CS1(=O)=O
| false |
CCC1CC(C)(C)C1CC
|
O=S1(=O)CNC1
| 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
CCS(=O)(=O)CC1CNC1
|
CCS(=O)(=O)CC1CNC1
| true |
CCC(C)(C)CC1CCC1
|
C1CNC1
| 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
CNC1CC(C)OS1(=O)=O
|
CNC1CC(C)OS1(=O)=O
| true |
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCO1
| 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
O=S1(=O)C=CN2CCN=C12
|
O=S1(=O)C=CN2CCN=C21
| false |
CC1(C)CCC2CCCC21
|
O=S1(=O)C=CN2CCN=C21
| 158.182 | 37.0678 | -0.4424 | 4 | 0 | 16 | 49.74 |
CCOCC1=CNSC1=O
|
CCOCc1c[nH]sc1=O
| false |
CCCCC1CCCC1C
|
O=c1cc[nH]s1
| 159.21 | 40.2697 | 0.9729 | 3 | 1 | 19 | 42.09 |
CC#CC1=COC(S1)=NO
|
CC#Cc1coc(=NO)s1
| false |
CCCC1CCC(CC)C1
|
N=c1occs1
| 155.178 | 36.4865 | 1.0024 | 4 | 1 | 15 | 45.73 |
NC1C=CCC2=C1N=CS2
|
NC1C=CCc2scnc21
| false |
CC1CCCC2CCCC12
|
C1=CCc2scnc2C1
| 152.222 | 41.8864 | 1.2552 | 3 | 1 | 18 | 38.91 |
OC(C#C)S(=O)(=O)CC=C
|
C#CC(O)S(=O)(=O)CC=C
| false |
CCCC(C)(C)C(C)CC
| 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 |
|
CN(C=N)S(=O)(=O)C1CO1
|
CN(C=N)S(=O)(=O)C1CO1
| true |
CCC(C)C(C)(C)C1CC1
|
C1CO1
| 164.186 | 35.2065 | -0.78863 | 4 | 1 | 18 | 73.76 |
CS(=O)(=O)NCCC(N)=N
|
CS(=O)(=O)NCCC(=N)N
| false |
CC(C)CCCC(C)(C)C
| 165.218 | 39.3776 | -1.13833 | 3 | 3 | 21 | 96.04 |
|
C=CC1=CCC2=C1SN=N2
|
C=CC1=CCc2nnsc21
| false |
CCC1CCC2CCCC12
|
C1=Cc2snnc2C1
| 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
CC12CNCC1OS2(=O)=O
|
CC12CNCC1OS2(=O)=O
| true |
CC1(C)CC2CCCC21C
|
O=S1(=O)OC2CNCC21
| 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CCC1=C(O)C(Cl)=C(N)O1
|
CCc1oc(N)c(Cl)c1O
| false |
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 161.588 | 39.1732 | 1.7832 | 3 | 2 | 18 | 59.39 |
C=CC1=C2C=CSC2=CN1
|
C=Cc1[nH]cc2sccc12
| false |
CCC1CCC2CCCC12
|
c1cc2c[nH]cc2s1
| 149.218 | 46.2667 | 2.8724 | 1 | 1 | 17 | 15.79 |
CC=CCC1=CC(=N)SN1
|
CC=CCc1cc(=N)s[nH]1
| false |
CCCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
CC(C)=CNS(=O)(=O)C#N
|
CC(C)=CNS(=O)(=O)C#N
| true |
CCC(C)(C)CCC(C)C
| 160.198 | 37.0995 | 0.31058 | 3 | 1 | 18 | 69.96 |
|
CC1(N)C=CC2=C1N=CS2
|
CC1(N)C=Cc2scnc21
| false |
CC1(C)CCC2CCCC21
|
C1=Cc2scnc2C1
| 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
CCS(=O)(=O)C1(C)CC1O
|
CCS(=O)(=O)C1(C)CC1O
| true |
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
NN=C1CC(=C)OS1(=O)=O
|
C=C1CC(=NN)S(=O)(=O)O1
| false |
CCC1CC(C)CC1(C)C
|
C=C1CC(=N)S(=O)(=O)O1
| 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CN=C1NN=C(S1)C(C)=C
|
C=C(C)c1n[nH]c(=NC)s1
| false |
CCC1CCC(C(C)C)C1
|
N=c1[nH]ncs1
| 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
CNCC1=NSN=C1OC
|
CNCc1nsnc1OC
| false |
CCCC1CCCC1CC
|
c1cnsn1
| 159.214 | 39.2247 | 0.2661 | 5 | 1 | 19 | 47.04 |
NC1=C2CN(C=O)C2=NS1
|
Nc1snc2c1CN2C=O
| false |
CCC1CC2C(C)CCC12
|
c1snc2c1CN2
| 155.182 | 38.7734 | 0.2017 | 4 | 1 | 15 | 59.22 |
CCOCC1=NSC(N)=N1
|
CCOCc1nsc(N)n1
| false |
CCCCC1CCC(C)C1
|
c1ncsn1
| 159.214 | 39.6514 | 0.6568 | 5 | 1 | 19 | 61.03 |
CC1=C(O)C(OC=C)=CS1
|
C=COc1csc(C)c1O
| false |
CCCC1CCC(C)C1C
|
c1ccsc1
| 156.206 | 41.5458 | 2.28442 | 3 | 1 | 18 | 29.46 |
NC1=CC(=CS1)C1CCC1
|
Nc1cc(C2CCC2)cs1
| false |
CC1CCC(C2CCC2)C1
|
c1cc(C2CCC2)cs1
| 153.25 | 45.3234 | 2.5978 | 2 | 1 | 21 | 26.02 |
NNC(=S)NC1(CC1)C=C
|
C=CC1(NC(=S)NN)CC1
| false |
CCC(C)CC1(CC)CC1
|
C1CC1
| 157.242 | 45.2188 | 0.0428 | 2 | 3 | 21 | 50.08 |
CCOC1=C(C)C=C(N)S1
|
CCOc1sc(N)cc1C
| false |
CCCC1CC(C)CC1C
|
c1ccsc1
| 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
CCCS(=O)(=O)OC(C)=C
|
C=C(C)OS(=O)(=O)CCC
| false |
CCCC(C)(C)CC(C)C
| 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 |
|
CC1=C(C#N)C(C)=C(O)S1
|
Cc1sc(O)c(C)c1C#N
| false |
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 153.206 | 40.1728 | 1.94222 | 3 | 1 | 17 | 44.02 |
CC(=C)C1=CC=C(S1)C#N
|
C=C(C)c1ccc(C#N)s1
| false |
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
NC(=S)NN1C=CC(Cl)=C1
|
NC(=S)Nn1ccc(Cl)c1
| false |
CC(C)CC1CCC(C)C1
|
c1cc[nH]c1
| 175.644 | 45.5881 | 0.9286 | 2 | 2 | 16 | 42.98 |
C=C1OC=CC2=C1C=NS2
|
C=C1OC=Cc2sncc21
| false |
CC1CCCC2CCCC12
|
C=C1OC=Cc2sncc21
| 151.19 | 41.267 | 2.1147 | 3 | 0 | 15 | 22.12 |
NC1=C(OC2CC2)C=CS1
|
Nc1sccc1OC1CC1
| false |
CC1CCCC1CC1CC1
|
c1cc(OC2CC2)cs1
| 155.222 | 42.3814 | 1.8715 | 3 | 1 | 19 | 35.25 |
COCC=CC1=CC=CS1
|
COCC=Cc1cccs1
| false |
CCCCCC1CCCC1
|
c1ccsc1
| 154.234 | 45.229 | 2.4077 | 2 | 0 | 20 | 9.23 |
N=C1COC=CS(=O)(=O)N1
|
N=C1COC=CS(=O)(=O)N1
| true |
CC1CCCCC(C)(C)C1
|
N=C1COC=CS(=O)(=O)N1
| 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
C=C1C(=N)NC(=O)S1(=O)=O
|
C=C1C(=N)NC(=O)S1(=O)=O
| true |
CC1CC(C)C(C)(C)C1C
|
C=C1C(=N)NC(=O)S1(=O)=O
| 160.154 | 34.3182 | -0.38463 | 4 | 2 | 14 | 87.09 |
CC(C)NC1=NSNC1=O
|
CC(C)Nc1ns[nH]c1=O
| false |
CC(C)CC1CCCC1C
|
O=c1cns[nH]1
| 159.214 | 41.4934 | 0.6517 | 4 | 2 | 19 | 57.78 |
CC1CCC(=O)NC(=S)N1
|
CC1CCC(=O)NC(=S)N1
| true |
CC1CCC(C)CC(C)C1
|
O=C1CCCNC(=S)N1
| 158.226 | 42.5724 | 0.1594 | 2 | 2 | 20 | 41.13 |
CCCC1=C(O)SC(C)=C1
|
CCCc1cc(C)sc1O
| false |
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CN(C)CS(=O)(=O)CC=O
|
CN(C)CS(=O)(=O)CC=O
| true |
CCCC(C)(C)CC(C)C
| 165.214 | 38.4048 | -0.8808 | 4 | 0 | 21 | 54.45 |
|
CNC1=CC(=NO)N(C)S1
|
CNc1cc(=NO)n(C)s1
| false |
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 159.214 | 40.1862 | 0.4182 | 5 | 2 | 19 | 49.55 |
C=C(CC=O)C1=NSC=N1
|
C=C(CC=O)c1ncsn1
| false |
CCCC(C)C1CCCC1
|
c1ncsn1
| 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.